Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | LiNiPO4 | data_[Li8Ni8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.9834]
_cell_length_b [16.7113]
_cell_length_c [4.8395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li8 Ni8 P8 O32]'
_cell_volume [645.6562]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0361 0.4442 0.2479 1
Li Li1 4 0.1229 0.8642 0.7712 1
Ni Ni2 4 0.0808 0.2807 0.9239 1
Ni Ni3 4 0.1461 0.0521 0.7759 1
P P4 4 0.2472 0.9381 0.2404 1
P P5 4 0.2479 0.6731 0.7382 1
O O6 4 0.0793 0.9585 0.0862 1
O O7 4 0.0794 0.6485 0.6031 1
O O8 4 0.0973 0.1449 0.0559 1
O O9 4 0.1188 0.4863 0.5897 1
O O10 4 0.2238 0.3476 0.7023 1
O O11 4 0.2376 0.1412 0.5311 1
O O12 4 0.2385 0.9563 0.5554 1
O O13 4 0.2430 0.2656 0.2209 1
] | 3.11 | 0.097 | 0.5568 | 0.0907 |
MP | Mg30MnCuO32 | data_[Mg30Mn1Cu1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5393]
_cell_length_b [8.5393]
_cell_length_c [8.4944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30MnCuO32]
_chemical_formula_sum '[Mg30 Mn1 Cu1 O32]'
_cell_volume [619.4009]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2512 0.2525 1
Mg Mg1 8 0.2500 0.5000 0.2505 1
Mg Mg2 4 0.2488 0.2488 0.5000 1
Mg Mg3 4 0.2510 0.2510 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
Cu Cu9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2494 0.2494 0.2498 1
O O11 4 0.0000 0.2538 0.0000 1
O O12 4 0.0000 0.2578 0.5000 1
O O13 4 0.0000 0.5000 0.2493 1
O O14 4 0.2505 0.5000 0.0000 1
O O15 4 0.2508 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2480 1
O O17 2 0.5000 0.5000 0.2496 1
] | 0.141 | 0.015 | 0.0835 | 0.021 |
MP | K16Zr12Se61 | data_[K16Zr12Se61]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.7815]
_cell_length_b [15.1043]
_cell_length_c [15.5320]
_cell_angle_alpha [73.7174]
_cell_angle_beta [76.8950]
_cell_angle_gamma [71.3612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K16Zr12Se61]
_chemical_formula_sum '[K16 Zr12 Se61]'
_cell_volume [2696.1369]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0052 0.0294 0.1756 1
K K1 1 0.1317 0.6144 0.3468 1
K K2 1 0.1553 0.6361 0.6386 1
K K3 1 0.2138 0.2527 0.8259 1
K K4 1 0.2826 0.3006 0.1430 1
K K5 1 0.3724 0.8325 0.3205 1
K K6 1 0.4016 0.8950 0.6596 1
K K7 1 0.4181 0.4620 0.8499 1
K K8 1 0.5825 0.5384 0.1481 1
K K9 1 0.6003 0.1035 0.3405 1
K K10 1 0.6284 0.1676 0.6797 1
K K11 1 0.7178 0.6994 0.8554 1
K K12 1 0.7874 0.7475 0.1747 1
K K13 1 0.8649 0.3652 0.3470 1
K K14 1 0.8900 0.3876 0.6527 1
K K15 1 0.9940 0.9706 0.8248 1
Zr Zr16 1 0.0763 0.5833 0.0034 1
Zr Zr17 1 0.1168 0.0657 0.5011 1
Zr Zr18 1 0.2431 0.7423 0.0059 1
Zr Zr19 1 0.2535 0.2489 0.5039 1
Zr Zr20 1 0.3829 0.9297 0.0063 1
Zr Zr21 1 0.4054 0.4245 0.4872 1
Zr Zr22 1 0.5814 0.5753 0.5135 1
Zr Zr23 1 0.6169 0.0686 0.9961 1
Zr Zr24 1 0.7440 0.7493 0.4971 1
Zr Zr25 1 0.7569 0.2568 0.9944 1
Zr Zr26 1 0.8834 0.9324 0.4989 1
Zr Zr27 1 0.9237 0.4163 0.9972 1
Se Se28 1 0.0148 0.7230 0.8532 1
Se Se29 1 0.0155 0.7786 0.0200 1
Se Se30 1 0.0229 0.9228 0.6169 1
Se Se31 1 0.0677 0.5361 0.1833 1
Se Se32 1 0.0693 0.8181 0.4154 1
Se Se33 1 0.0719 0.3928 0.4516 1
Se Se34 1 0.0867 0.7994 0.1456 1
Se Se35 1 0.1066 0.1529 0.6351 1
Se Se36 1 0.1316 0.2532 0.3798 1
Se Se37 1 0.1433 0.4211 0.9537 1
Se Se38 1 0.1710 0.9403 0.9823 1
Se Se39 1 0.2124 0.6765 0.8615 1
Se Se40 1 0.2139 0.8721 0.5491 1
Se Se41 1 0.2146 0.3972 0.5981 1
Se Se42 1 0.2467 0.5520 0.0997 1
Se Se43 1 0.2527 0.0730 0.3347 1
Se Se44 1 0.2711 0.0924 0.0697 1
Se Se45 1 0.2885 0.0096 0.8491 1
Se Se46 1 0.3184 0.3915 0.3571 1
Se Se47 1 0.3394 0.0694 0.4591 1
Se Se48 1 0.3585 0.7680 0.1333 1
Se Se49 1 0.3697 0.1313 0.6417 1
Se Se50 1 0.3719 0.6072 0.4598 1
Se Se51 1 0.3736 0.3845 0.6688 1
Se Se52 1 0.4062 0.8029 0.8825 1
Se Se53 1 0.4466 0.0089 0.1233 1
Se Se54 1 0.4469 0.6289 0.9493 1
Se Se55 1 0.4509 0.2243 0.9315 1
Se Se56 1 0.4673 0.6550 0.6591 1
Se Se57 1 0.4743 0.2154 0.5112 1
Se Se58 1 0.5208 0.3584 0.3349 1
Se Se59 1 0.5222 0.7807 0.4880 1
Se Se60 1 0.5489 0.7744 0.0709 1
Se Se61 1 0.5522 0.9899 0.8788 1
Se Se62 1 0.5534 0.3702 0.0510 1
Se Se63 1 0.5940 0.1965 0.1188 1
Se Se64 1 0.6261 0.3866 0.4963 1
Se Se65 1 0.6288 0.4075 0.6425 1
Se Se66 1 0.6314 0.8655 0.3579 1
Se Se67 1 0.6333 0.6157 0.3281 1
Se Se68 1 0.6414 0.2293 0.8691 1
Se Se69 1 0.6601 0.9295 0.5402 1
Se Se70 1 0.6673 0.6205 0.6462 1
Se Se71 1 0.7125 0.9892 0.1529 1
Se Se72 1 0.7283 0.9066 0.9314 1
Se Se73 1 0.7465 0.9272 0.6647 1
Se Se74 1 0.7538 0.4475 0.9007 1
Se Se75 1 0.7817 0.5948 0.4104 1
Se Se76 1 0.7873 0.1268 0.4511 1
Se Se77 1 0.7882 0.3229 0.1388 1
Se Se78 1 0.8290 0.0584 0.0194 1
Se Se79 1 0.8571 0.5787 0.0467 1
Se Se80 1 0.8714 0.7455 0.6186 1
Se Se81 1 0.8929 0.8464 0.3648 1
Se Se82 1 0.9131 0.2009 0.8541 1
Se Se83 1 0.9311 0.6092 0.5439 1
Se Se84 1 0.9312 0.1819 0.5828 1
Se Se85 1 0.9321 0.4658 0.8178 1
Se Se86 1 0.9779 0.0761 0.3831 1
Se Se87 1 0.9848 0.2208 0.9792 1
Se Se88 1 0.9861 0.2761 0.1469 1
] | 1.346 | 0.0 | 0.3716 | 0.0 |
MP | CsCu2AsS3 | data_[Cs8Cu16As8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.5444]
_cell_length_b [10.4261]
_cell_length_c [13.7603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CsCu2AsS3]
_chemical_formula_sum '[Cs8 Cu16 As8 S24]'
_cell_volume [1369.2907]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1819 0.6043 0.0590 1
Cu Cu1 8 0.0750 0.6047 0.3631 1
Cu Cu2 8 0.1156 0.5588 0.7716 1
As As3 8 0.1625 0.1840 0.7853 1
S S4 8 0.0118 0.5917 0.6211 1
S S5 8 0.0376 0.2064 0.6447 1
S S6 8 0.1890 0.1158 0.3519 1
] | 1.353 | 0.0 | 0.3727 | 0.0 |
MP | Ag2S | data_[Ag8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3611]
_cell_length_b [7.4018]
_cell_length_c [8.1496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag2S]
_chemical_formula_sum '[Ag8 S4]'
_cell_volume [246.5891]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.1447 0.1930 0.9429 1
Ag Ag1 4 0.4775 0.5088 0.2064 1
S S2 4 0.2603 0.7367 0.3595 1
] | 1.001 | 0.029 | 0.3151 | 0.0354 |
MP | Sr2ZnSi2O7 | data_[Sr4Zn2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.0977]
_cell_length_b [8.0977]
_cell_length_c [5.2403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Sr2ZnSi2O7]
_chemical_formula_sum '[Sr4 Zn2 Si4 O14]'
_cell_volume [343.6194]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1662 0.3338 0.4930 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Si Si2 4 0.1385 0.6385 0.9494 1
O O3 8 0.0798 0.8089 0.8021 1
O O4 4 0.1403 0.6403 0.2582 1
O O5 2 0.0000 0.5000 0.8416 1
] | 3.899 | 0.0 | 0.6115 | 0.0 |
MP | MgMn3Te4 | data_[Mg1Mn3Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5448]
_cell_length_b [4.5448]
_cell_length_c [12.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [MgMn3Te4]
_chemical_formula_sum '[Mg1 Mn3 Te4]'
_cell_volume [264.0777]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.5000 0.5000 0.2502 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
Te Te3 2 0.0000 0.5000 0.1298 1
Te Te4 2 0.0000 0.5000 0.6252 1
] | 0.352 | 0.02 | 0.1618 | 0.0264 |
MP | TiNi(PO4)2 | data_[Ti9Ni9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6098]
_cell_length_b [8.6098]
_cell_length_c [20.5571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiNi(PO4)2]
_chemical_formula_sum '[Ti9 Ni9 P18 O72]'
_cell_volume [1319.7149]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1423 1
Ti Ti1 3 0.0000 0.0000 0.3552 1
Ti Ti2 3 0.0000 0.0000 0.6452 1
Ni Ni3 3 0.0000 0.0000 0.4988 1
Ni Ni4 3 0.0000 0.0000 0.8582 1
Ni Ni5 3 0.0000 0.0000 0.9972 1
P P6 9 0.0003 0.7035 0.2497 1
P P7 9 0.0005 0.2956 0.7519 1
O O8 9 0.0042 0.2048 0.8132 1
O O9 9 0.0101 0.1773 0.4222 1
O O10 9 0.0181 0.8316 0.9276 1
O O11 9 0.0185 0.8207 0.3096 1
O O12 9 0.1467 0.6735 0.8555 1
O O13 9 0.1467 0.4739 0.3566 1
O O14 9 0.1685 0.4862 0.7407 1
O O15 9 0.1717 0.6875 0.2409 1
] | 2.29 | 0.018 | 0.4855 | 0.0243 |
MP | Li2U3V2O15 | data_[Li8U12V8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.4486]
_cell_length_b [7.4486]
_cell_length_c [24.9777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Li2U3V2O15]
_chemical_formula_sum '[Li8 U12 V8 O60]'
_cell_volume [1385.7903]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.3444 1
U U1 8 0.0000 0.0000 0.0850 1
U U2 4 0.0000 0.0000 0.5000 1
V V3 8 0.0000 0.0000 0.2177 1
O O4 16 0.0000 0.1776 0.1723 1
O O5 16 0.0000 0.1937 0.7434 1
O O6 16 0.0000 0.2457 0.9132 1
O O7 8 0.0000 0.0000 0.4264 1
O O8 4 0.0000 0.0000 0.0000 1
] | 2.278 | 0.0 | 0.4843 | 0.0 |
MP | KTa(GeO3)3 | data_[K2Ta2Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [7.0842]
_cell_length_b [7.0842]
_cell_length_c [10.2922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [KTa(GeO3)3]
_chemical_formula_sum '[K2 Ta2 Ge6 O18]'
_cell_volume [447.3220]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.6667 0.3333 0.0000 1
Ta Ta1 2 0.3333 0.6667 0.0000 1
Ge Ge2 6 0.0728 0.2897 0.2500 1
O O3 12 0.0969 0.4399 0.1098 1
O O4 6 0.2661 0.0666 0.7500 1
] | 3.518 | 0.015 | 0.5864 | 0.021 |
MP | KLaSi(CN2)4 | data_[K2La2Si2C8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.6752]
_cell_length_b [9.5259]
_cell_length_c [6.9801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [KLaSi(CN2)4]
_chemical_formula_sum '[K2 La2 Si2 C8 N16]'
_cell_volume [510.3316]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.9217 1
La La1 2 0.0000 0.5000 0.2591 1
Si Si2 2 0.0000 0.5000 0.7518 1
C C3 4 0.1725 0.7290 0.6358 1
C C4 4 0.2144 0.2996 0.8726 1
N N5 4 0.1000 0.6130 0.5932 1
N N6 4 0.1352 0.4133 0.9117 1
N N7 4 0.2089 0.6924 0.1559 1
N N8 4 0.2397 0.8392 0.6724 1
] | 3.678 | 0.0 | 0.5972 | 0.0 |
MP | PW4Cl11 | data_[P4W16Cl44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5624]
_cell_length_b [10.0850]
_cell_length_c [11.5333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PW4Cl11]
_chemical_formula_sum '[P4 W16 Cl44]'
_cell_volume [1693.6328]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1771 0.5000 0.7482 1
W W1 8 0.2259 0.1299 0.3724 1
W W2 8 0.2260 0.1296 0.1274 1
Cl Cl3 8 0.0924 0.1565 0.2475 1
Cl Cl4 8 0.1537 0.3286 0.0130 1
Cl Cl5 8 0.1540 0.3287 0.4831 1
Cl Cl6 8 0.2026 0.1936 0.7488 1
Cl Cl7 4 0.0369 0.5000 0.7473 1
Cl Cl8 4 0.1312 0.0000 0.9958 1
Cl Cl9 4 0.1314 0.0000 0.5012 1
] | 0.611 | 0.0 | 0.2334 | 0.0 |
MP | ScHO2 | data_[Sc4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4486]
_cell_length_b [3.2496]
_cell_length_c [4.7655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScHO2]
_chemical_formula_sum '[Sc4 H4 O8]'
_cell_volume [161.8055]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.1437 0.7500 0.9303 1
H H1 4 0.0958 0.2500 0.3885 1
O O2 4 0.0596 0.2500 0.1947 1
O O3 4 0.1965 0.2500 0.6864 1
] | 4.486 | 0.0 | 0.6461 | 0.0 |
MP | Li2VSO4F3 | data_[Li8V4S4O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0908]
_cell_length_b [10.0418]
_cell_length_c [7.8872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2VSO4F3]
_chemical_formula_sum '[Li8 V4 S4 O16 F12]'
_cell_volume [561.5303]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2404 0.2232 0.6068 1
Li Li1 4 0.2668 0.7238 0.1150 1
V V2 2 0.0000 0.0000 0.0000 1
V V3 2 0.5000 0.0000 0.0000 1
S S4 4 0.2539 0.5010 0.8336 1
O O5 4 0.1158 0.0747 0.2180 1
O O6 4 0.1576 0.5982 0.9389 1
O O7 4 0.3556 0.1010 0.4323 1
O O8 4 0.3831 0.5786 0.7172 1
F F9 4 0.0277 0.6809 0.5780 1
F F10 4 0.2512 0.0027 0.8832 1
F F11 4 0.4736 0.1794 0.0820 1
] | 2.254 | 0.091 | 0.4819 | 0.0864 |
MP | Tm(IO3)3 | data_[Tm4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1442]
_cell_length_b [8.5822]
_cell_length_c [13.5029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tm(IO3)3]
_chemical_formula_sum '[Tm4 I12 O36]'
_cell_volume [813.5603]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.1727 0.7458 0.6450 1
I I1 4 0.1651 0.2067 0.6102 1
I I2 4 0.2683 0.5196 0.3903 1
I I3 4 0.3320 0.0421 0.3566 1
O O4 4 0.0185 0.0331 0.8861 1
O O5 4 0.0370 0.6702 0.9919 1
O O6 4 0.1426 0.1886 0.3232 1
O O7 4 0.1605 0.0247 0.6807 1
O O8 4 0.2294 0.7074 0.3223 1
O O9 4 0.3198 0.5806 0.5218 1
O O10 4 0.3360 0.5356 0.7304 1
O O11 4 0.3635 0.1678 0.5456 1
O O12 4 0.4683 0.6751 0.1378 1
] | 3.525 | 0.0 | 0.5869 | 0.0 |
MP | BiSbTe2 | data_[Bi3Sb3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3766]
_cell_length_b [4.3766]
_cell_length_c [25.1800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BiSbTe2]
_chemical_formula_sum '[Bi3 Sb3 Te6]'
_cell_volume [417.6878]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 1 0.3333 0.6667 0.1260 1
Bi Bi1 1 0.3333 0.6667 0.8732 1
Bi Bi2 1 0.6667 0.3333 0.4683 1
Sb Sb3 1 0.0000 0.0000 0.5331 1
Sb Sb4 1 0.3333 0.6667 0.2911 1
Sb Sb5 1 0.3333 0.6667 0.7080 1
Te Te6 1 0.0000 0.0000 0.0565 1
Te Te7 1 0.0000 0.0000 0.3585 1
Te Te8 1 0.0000 0.0000 0.7891 1
Te Te9 1 0.6667 0.3333 0.2119 1
Te Te10 1 0.6667 0.3333 0.6410 1
Te Te11 1 0.6667 0.3333 0.9433 1
] | 0.48 | 0.052 | 0.1996 | 0.056 |
MP | Co2(SO4)3 | data_[Co12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.5972]
_cell_length_b [8.5972]
_cell_length_c [20.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Co2(SO4)3]
_chemical_formula_sum '[Co12 S18 O72]'
_cell_volume [1343.0966]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 12 0.0000 0.0000 0.3602 1
S S1 18 0.0000 0.2908 0.7500 1
O O2 36 0.0039 0.1974 0.6915 1
O O3 36 0.0236 0.1946 0.4181 1
] | 0.411 | 0.101 | 0.1799 | 0.0936 |
MP | Fe7O3F13 | data_[Fe7O3F13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1675]
_cell_length_b [6.1991]
_cell_length_c [10.5987]
_cell_angle_alpha [106.7074]
_cell_angle_beta [90.5634]
_cell_angle_gamma [118.5724]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe7O3F13]
_chemical_formula_sum '[Fe7 O3 F13]'
_cell_volume [335.5803]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0177 0.4923 0.4948 1
Fe Fe1 1 0.2434 0.0119 0.7513 1
Fe Fe2 1 0.4701 0.4838 0.9946 1
Fe Fe3 1 0.7340 0.9959 0.2593 1
Fe Fe4 1 0.7340 0.4976 0.2635 1
Fe Fe5 1 0.7544 0.4822 0.7479 1
Fe Fe6 1 0.8177 0.1379 0.9278 1
O O7 1 0.1215 0.2358 0.8851 1
O O8 1 0.6354 0.2788 0.8706 1
O O9 1 0.6853 0.2730 0.3652 1
F F10 1 0.0745 0.7005 0.3731 1
F F11 1 0.0801 0.2305 0.3709 1
F F12 1 0.0868 0.7403 0.8492 1
F F13 1 0.3226 0.7447 0.6156 1
F F14 1 0.4131 0.2785 0.6547 1
F F15 1 0.4351 0.2920 0.1313 1
F F16 1 0.4377 0.7801 0.1248 1
F F17 1 0.6454 0.7566 0.3618 1
F F18 1 0.6531 0.7512 0.8759 1
F F19 1 0.8393 0.7397 0.1482 1
F F20 1 0.8455 0.2355 0.1267 1
F F21 1 0.8744 0.7024 0.6228 1
F F22 1 0.8798 0.2903 0.6189 1
] | 1.286 | 0.145 | 0.3626 | 0.123 |
MP | RbB(CN)4 | data_[Rb4B4C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [7.2983]
_cell_length_b [7.2983]
_cell_length_c [15.1054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [RbB(CN)4]
_chemical_formula_sum '[Rb4 B4 C16 N16]'
_cell_volume [804.6048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
C C2 16 0.0990 0.3504 0.8095 1
N N3 16 0.1728 0.2383 0.8513 1
] | 6.314 | 0.376 | 0.732 | 0.2442 |
MP | KNaSmTaO5 | data_[K2Na2Sm2Ta2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.7491]
_cell_length_b [5.7491]
_cell_length_c [8.3209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KNaSmTaO5]
_chemical_formula_sum '[K2 Na2 Sm2 Ta2 O10]'
_cell_volume [275.0201]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.0000 0.5000 0.2409 1
Sm Sm2 2 0.0000 0.0000 0.5000 1
Ta Ta3 2 0.0000 0.5000 0.7404 1
O O4 8 0.2311 0.2689 0.6689 1
O O5 2 0.0000 0.5000 0.9647 1
] | 3.603 | 0.0 | 0.5922 | 0.0 |
MP | LiSbWO6 | data_[Li4Sb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [7.3331]
_cell_length_b [7.3331]
_cell_length_c [10.3218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [LiSbWO6]
_chemical_formula_sum '[Li4 Sb4 W4 O24]'
_cell_volume [555.0491]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2325 0.5000 0.7500 1
Sb Sb1 4 0.2576 0.5000 0.2500 1
W W2 4 0.0000 0.2573 0.5000 1
O O3 8 0.0525 0.4427 0.3707 1
O O4 8 0.2447 0.2659 0.5677 1
O O5 4 0.0734 0.0734 0.3750 1
O O6 4 0.4605 0.4605 0.3750 1
] | 2.657 | 0.081 | 0.5197 | 0.079 |
MP | VOF | data_[V8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6789]
_cell_length_b [5.6378]
_cell_length_c [10.5428]
_cell_angle_alpha [96.5337]
_cell_angle_beta [90.8056]
_cell_angle_gamma [92.0085]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V8 O8 F8]'
_cell_volume [276.0799]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0174 0.7450 0.2375 1
V V1 2 0.4865 0.7488 0.7385 1
V V2 1 0.0000 0.0000 0.0000 1
V V3 1 0.0000 0.5000 0.5000 1
V V4 1 0.5000 0.0000 0.5000 1
V V5 1 0.5000 0.5000 0.0000 1
O O6 2 0.1946 0.7348 0.0693 1
O O7 2 0.2955 0.7259 0.5674 1
O O8 2 0.2988 0.9824 0.3271 1
O O9 2 0.3101 0.4787 0.8232 1
F F10 2 0.1936 0.2308 0.5836 1
F F11 2 0.1986 0.4720 0.3245 1
F F12 2 0.2025 0.9754 0.8271 1
F F13 2 0.2995 0.2239 0.0815 1
] | 1.133 | 0.072 | 0.3381 | 0.0722 |
MP | ZrC | data_[Zr4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.1062]
_cell_length_b [5.1062]
_cell_length_c [5.1062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrC]
_chemical_formula_sum '[Zr4 C4]'
_cell_volume [133.1316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
C C1 4 0.2500 0.2500 0.7500 1
] | 0.478 | 0.613 | 0.199 | 0.3374 |
MP | Li2Mn3O6 | data_[Li4Mn6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6243]
_cell_length_b [2.8816]
_cell_length_c [5.1728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Mn3O6]
_chemical_formula_sum '[Li4 Mn6 O12]'
_cell_volume [213.9237]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1823 0.0000 0.0723 1
Mn Mn1 4 0.1490 0.5000 0.5497 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0711 0.5000 0.8805 1
O O4 4 0.0910 0.0000 0.3284 1
O O5 4 0.2267 0.0000 0.7329 1
] | 0.049 | 0.044 | 0.0371 | 0.0492 |
MP | SrMg2FeH8 | data_[Sr1Mg2Fe1H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5008]
_cell_length_b [4.5008]
_cell_length_c [6.5675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SrMg2FeH8]
_chemical_formula_sum '[Sr1 Mg2 Fe1 H8]'
_cell_volume [115.2124]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.5000 1
Mg Mg1 2 0.3333 0.6667 0.1223 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
H H3 6 0.1613 0.3225 0.8559 1
H H4 2 0.3333 0.6667 0.4144 1
] | 1.724 | 0.0 | 0.4229 | 0.0 |
MP | Sr25Ti39O103 | data_[Sr25Ti39O103]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.6407]
_cell_length_b [19.6036]
_cell_length_c [30.0663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sr25Ti39O103]
_chemical_formula_sum '[Sr25 Ti39 O103]'
_cell_volume [3324.5464]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0001 0.3991 0.9108 1
Sr Sr1 4 0.0023 0.1966 0.0918 1
Sr Sr2 4 0.4904 0.2046 0.8113 1
Sr Sr3 4 0.4933 0.4026 0.1943 1
Sr Sr4 2 0.0009 0.0000 0.0945 1
Sr Sr5 2 0.4949 0.0000 0.8100 1
Sr Sr6 2 0.5000 0.1974 0.0000 1
Sr Sr7 2 0.5000 0.3993 0.0000 1
Sr Sr8 1 0.5000 0.0000 0.0000 1
Ti Ti9 4 0.0048 0.1019 0.1872 1
Ti Ti10 4 0.0158 0.3014 0.1789 1
Ti Ti11 4 0.0234 0.3232 0.7279 1
Ti Ti12 4 0.1531 0.1558 0.7049 1
Ti Ti13 4 0.3459 0.0876 0.2887 1
Ti Ti14 4 0.4964 0.3010 0.9080 1
Ti Ti15 4 0.4995 0.0996 0.0943 1
Ti Ti16 2 0.0000 0.0991 0.0000 1
Ti Ti17 2 0.0000 0.2977 0.0000 1
Ti Ti18 2 0.0114 0.5000 0.1770 1
Ti Ti19 2 0.0169 0.5000 0.7286 1
Ti Ti20 2 0.4958 0.5000 0.9085 1
Ti Ti21 1 0.0000 0.5000 0.0000 1
O O22 4 0.0147 0.4021 0.1748 1
O O23 4 0.0295 0.2032 0.1782 1
O O24 4 0.0349 0.4119 0.7043 1
O O25 4 0.0540 0.2439 0.6953 1
O O26 4 0.0659 0.0952 0.3174 1
O O27 4 0.2081 0.1275 0.7626 1
O O28 4 0.2095 0.2988 0.8686 1
O O29 4 0.2253 0.3120 0.2352 1
O O30 4 0.2265 0.2967 0.0514 1
O O31 4 0.2388 0.3096 0.7735 1
O O32 4 0.2392 0.1002 0.9512 1
O O33 4 0.2455 0.0932 0.1398 1
O O34 4 0.2555 0.0986 0.8549 1
O O35 4 0.2596 0.0987 0.0458 1
O O36 4 0.2735 0.2962 0.9591 1
O O37 4 0.2861 0.1101 0.2308 1
O O38 4 0.3074 0.3042 0.1446 1
O O39 4 0.4469 0.1440 0.6817 1
O O40 4 0.4921 0.3992 0.9117 1
O O41 4 0.4987 0.1979 0.0953 1
O O42 2 0.0000 0.1980 0.0000 1
O O43 2 0.0000 0.3980 0.0000 1
O O44 2 0.0077 0.0000 0.8071 1
O O45 2 0.2112 0.5000 0.8704 1
O O46 2 0.2269 0.5000 0.0506 1
O O47 2 0.2307 0.5000 0.2337 1
O O48 2 0.2362 0.5000 0.7740 1
O O49 2 0.2700 0.5000 0.9598 1
O O50 2 0.3089 0.5000 0.1434 1
O O51 2 0.4621 0.0000 0.2827 1
O O52 2 0.4847 0.0000 0.9072 1
O O53 1 0.0000 0.0000 0.0000 1
] | 1.942 | 0.043 | 0.4487 | 0.0483 |
MP | Na6PbO5 | data_[Na12Pb2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [7.8286]
_cell_length_b [7.8286]
_cell_length_c [6.0221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Na6PbO5]
_chemical_formula_sum '[Na12 Pb2 O10]'
_cell_volume [369.0718]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2042 0.2042 0.5043 1
Na Na1 4 0.0000 0.5000 0.2478 1
Pb Pb2 2 0.0000 0.0000 0.9408 1
O O3 8 0.0000 0.2785 0.9993 1
O O4 2 0.0000 0.0000 0.5791 1
] | 1.056 | 0.034 | 0.3249 | 0.0402 |
MP | LiDyS2 | data_[Li1Dy1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9164]
_cell_length_b [3.9164]
_cell_length_c [5.3264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiDyS2]
_chemical_formula_sum '[Li1 Dy1 S2]'
_cell_volume [81.6954]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Dy Dy1 1 0.5000 0.5000 0.5000 1
S S2 1 0.0000 0.0000 0.5000 1
S S3 1 0.5000 0.5000 0.0000 1
] | 0.303 | 0.076 | 0.1458 | 0.0752 |
MP | Bi3B7O12 | data_[Bi6B14O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0434]
_cell_length_b [9.1181]
_cell_length_c [9.4426]
_cell_angle_alpha [95.3606]
_cell_angle_beta [104.2610]
_cell_angle_gamma [96.9416]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi3B7O12]
_chemical_formula_sum '[Bi6 B14 O24]'
_cell_volume [578.6234]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.1640 0.2266 0.7371 1
Bi Bi1 2 0.3665 0.9499 0.8165 1
Bi Bi2 2 0.4915 0.6625 0.9970 1
B B3 2 0.0034 0.6747 0.6843 1
B B4 2 0.0837 0.1970 0.0910 1
B B5 2 0.1864 0.9353 0.1420 1
B B6 2 0.1935 0.4753 0.1895 1
B B7 2 0.3010 0.6895 0.5451 1
B B8 2 0.3581 0.2927 0.4792 1
B B9 2 0.3602 0.7469 0.3057 1
O O10 2 0.0231 0.8308 0.0698 1
O O11 2 0.0541 0.7938 0.8165 1
O O12 2 0.0580 0.4682 0.2694 1
O O13 2 0.1599 0.2883 0.4344 1
O O14 2 0.1838 0.6644 0.6367 1
O O15 2 0.2118 0.0833 0.1297 1
O O16 2 0.2192 0.3456 0.1084 1
O O17 2 0.2437 0.7429 0.4117 1
O O18 2 0.3058 0.6119 0.1870 1
O O19 2 0.3458 0.8850 0.2343 1
O O20 2 0.4260 0.2470 0.6187 1
O O21 2 0.4998 0.3363 0.4060 1
] | 0.586 | 0.079 | 0.2273 | 0.0775 |
MP | LuMoClO4 | data_[Lu2Mo2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9400]
_cell_length_b [6.5007]
_cell_length_c [6.9401]
_cell_angle_alpha [73.4746]
_cell_angle_beta [77.8525]
_cell_angle_gamma [71.0982]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LuMoClO4]
_chemical_formula_sum '[Lu2 Mo2 Cl2 O8]'
_cell_volume [240.9844]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.2424 0.1984 0.8688 1
Mo Mo1 2 0.3762 0.3558 0.2674 1
Cl Cl2 2 0.0101 0.0250 0.2255 1
O O3 2 0.0912 0.5229 0.1902 1
O O4 2 0.3441 0.2501 0.5342 1
O O5 2 0.4233 0.4744 0.7983 1
O O6 2 0.4777 0.1297 0.1294 1
] | 2.887 | 0.007 | 0.5391 | 0.0115 |
MP | LiCuF3 | data_[Li4Cu4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1746]
_cell_length_b [5.2833]
_cell_length_c [7.9188]
_cell_angle_alpha [88.5996]
_cell_angle_beta [87.0649]
_cell_angle_gamma [85.8143]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCuF3]
_chemical_formula_sum '[Li4 Cu4 F12]'
_cell_volume [215.5823]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0070 0.9525 0.2654 1
Li Li1 2 0.4890 0.5341 0.7656 1
Cu Cu2 1 0.0000 0.5000 0.0000 1
Cu Cu3 1 0.0000 0.5000 0.5000 1
Cu Cu4 1 0.5000 0.0000 0.0000 1
Cu Cu5 1 0.5000 0.0000 0.5000 1
F F6 2 0.1397 0.4087 0.7758 1
F F7 2 0.1648 0.1686 0.4421 1
F F8 2 0.1721 0.1772 0.0887 1
F F9 2 0.3023 0.6578 0.4088 1
F F10 2 0.3454 0.6926 0.0618 1
F F11 2 0.3605 0.9024 0.7225 1
] | 0.155 | 0.018 | 0.0896 | 0.0243 |
MP | LiMgAl3(SO4)6 | data_[Li2Mg2Al6S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2071]
_cell_length_b [8.7506]
_cell_length_c [11.9838]
_cell_angle_alpha [95.0169]
_cell_angle_beta [90.1318]
_cell_angle_gamma [90.3525]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMgAl3(SO4)6]
_chemical_formula_sum '[Li2 Mg2 Al6 S12 O48]'
_cell_volume [857.3196]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3965 0.6474 0.0750 1
Mg Mg1 2 0.4988 0.7894 0.8541 1
Al Al2 2 0.0016 0.2977 0.8438 1
Al Al3 2 0.0052 0.7129 0.6458 1
Al Al4 2 0.4968 0.8042 0.3546 1
S S5 2 0.1306 0.6485 0.8980 1
S S6 2 0.1469 0.3622 0.6055 1
S S7 2 0.2065 0.0027 0.2520 1
S S8 2 0.2897 0.5106 0.2529 1
S S9 2 0.3515 0.8592 0.6044 1
S S10 2 0.3568 0.1559 0.8888 1
O O11 2 0.0216 0.6952 0.9931 1
O O12 2 0.0349 0.2959 0.6863 1
O O13 2 0.0823 0.0916 0.3186 1
O O14 2 0.0835 0.7302 0.8002 1
O O15 2 0.1072 0.2913 0.4929 1
O O16 2 0.1242 0.5306 0.6100 1
O O17 2 0.1250 0.4803 0.8685 1
O O18 2 0.1253 0.8806 0.1770 1
O O19 2 0.1799 0.8147 0.5796 1
O O20 2 0.1827 0.4027 0.3048 1
O O21 2 0.1874 0.1786 0.8540 1
O O22 2 0.1969 0.5899 0.1641 1
O O23 2 0.2960 0.0999 0.1804 1
O O24 2 0.3011 0.6877 0.9312 1
O O25 2 0.3140 0.9336 0.3338 1
O O26 2 0.3192 0.3336 0.6318 1
O O27 2 0.3514 0.6273 0.3398 1
O O28 2 0.3549 0.0294 0.6283 1
O O29 2 0.3826 0.9941 0.9002 1
O O30 2 0.3985 0.2537 0.9922 1
O O31 2 0.4126 0.7816 0.6985 1
O O32 2 0.4247 0.4357 0.1901 1
O O33 2 0.4563 0.8144 0.5067 1
O O34 2 0.4733 0.2166 0.8040 1
] | 5.898 | 0.011 | 0.7147 | 0.0164 |
MP | Fe3BO5 | data_[Fe6B2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.5878]
_cell_length_b [3.1043]
_cell_length_c [10.7973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Fe3BO5]
_chemical_formula_sum '[Fe6 B2 O10]'
_cell_volume [186.9717]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2801 0.5000 0.2274 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
Fe Fe2 1 0.0000 0.5000 0.5000 1
Fe Fe3 1 0.5000 0.0000 0.0000 1
Fe Fe4 1 0.5000 0.0000 0.5000 1
B B5 2 0.2145 0.0000 0.7423 1
O O6 2 0.0035 0.0000 0.8034 1
O O7 2 0.2048 0.0000 0.6129 1
O O8 2 0.2671 0.5000 0.0316 1
O O9 2 0.3215 0.5000 0.4123 1
O O10 2 0.4363 0.0000 0.8080 1
] | 0.021 | 0.002 | 0.019 | 0.0042 |
MP | Na2NiH20C12(N2O3)6 | data_[Na2Ni1H20C12N12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2740]
_cell_length_b [10.4883]
_cell_length_c [10.5525]
_cell_angle_alpha [112.6445]
_cell_angle_beta [108.9235]
_cell_angle_gamma [95.1578]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2NiH20C12(N2O3)6]
_chemical_formula_sum '[Na2 Ni1 H20 C12 N12 O18]'
_cell_volume [681.2520]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2961 0.5983 0.5339 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
H H2 2 0.1866 0.5602 0.8837 1
H H3 2 0.1987 0.2116 0.5339 1
H H4 2 0.2546 0.8057 0.8032 1
H H5 2 0.2583 0.3098 0.3145 1
H H6 2 0.2591 0.6299 0.1378 1
H H7 2 0.2654 0.9869 0.4931 1
H H8 2 0.2789 0.1623 0.9673 1
H H9 2 0.3006 0.9018 0.7292 1
H H10 2 0.3050 0.4053 0.2395 1
H H11 2 0.3919 0.1169 0.1009 1
C C12 2 0.1835 0.7986 0.0869 1
C C13 2 0.1840 0.3961 0.6950 1
C C14 2 0.1870 0.0035 0.2909 1
C C15 2 0.2556 0.3894 0.9337 1
C C16 2 0.2597 0.1890 0.7325 1
C C17 2 0.2729 0.7988 0.3298 1
N N18 2 0.1519 0.9309 0.1442 1
N N19 2 0.2072 0.4572 0.8415 1
N N20 2 0.2159 0.2619 0.6452 1
N N21 2 0.2436 0.7349 0.1814 1
N N22 2 0.2480 0.9356 0.3812 1
N N23 2 0.2770 0.2543 0.8760 1
O O24 2 0.1363 0.4571 0.6132 1
O O25 2 0.1561 0.7343 0.9519 1
O O26 2 0.1623 0.1273 0.3437 1
O O27 2 0.2632 0.0976 0.0183 1
O O28 2 0.2763 0.4557 0.0676 1
O O29 2 0.2813 0.0644 0.6747 1
O O30 2 0.3185 0.7379 0.4113 1
O O31 2 0.3361 0.8214 0.7501 1
O O32 2 0.3400 0.4008 0.3357 1
] | 2.998 | 0.03 | 0.5481 | 0.0364 |
MP | BaH4(CO3)2 | data_[Ba4H16C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5620]
_cell_length_b [11.1692]
_cell_length_c [7.1877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaH4(CO3)2]
_chemical_formula_sum '[Ba4 H16 C8 O24]'
_cell_volume [586.4692]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1982 0.5096 0.2921 1
H H1 4 0.2482 0.7149 0.9030 1
H H2 4 0.3640 0.0271 0.2765 1
H H3 4 0.4038 0.6067 0.7399 1
H H4 4 0.4588 0.7456 0.4626 1
C C5 4 0.0412 0.2471 0.4921 1
C C6 4 0.2128 0.2015 0.4284 1
O O7 4 0.0149 0.1416 0.9981 1
O O8 4 0.0588 0.6653 0.9636 1
O O9 4 0.2349 0.0889 0.4290 1
O O10 4 0.3161 0.2207 0.8832 1
O O11 4 0.3494 0.7480 0.8517 1
O O12 4 0.4188 0.5245 0.6926 1
] | 3.429 | 0.046 | 0.5802 | 0.0509 |
MP | La4S4Cl2O | data_[La16S16Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.3279]
_cell_length_b [16.3534]
_cell_length_c [7.0897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La4S4Cl2O]
_chemical_formula_sum '[La16 S16 Cl8 O4]'
_cell_volume [1081.4853]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2099 0.3986 0.7418 1
La La1 4 0.0000 0.1954 0.7652 1
La La2 4 0.0000 0.3250 0.2136 1
S S3 8 0.2046 0.2627 0.4743 1
S S4 4 0.0000 0.1355 0.1401 1
S S5 4 0.0000 0.4640 0.4712 1
Cl Cl6 8 0.1994 0.0668 0.6409 1
O O7 4 0.0000 0.3325 0.8656 1
] | 2.747 | 0.014 | 0.5275 | 0.0199 |
MP | H5ClO6 | data_[H20Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.1112]
_cell_length_b [7.2547]
_cell_length_c [10.8072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5ClO6]
_chemical_formula_sum '[H20 Cl4 O24]'
_cell_volume [479.1369]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.2320 0.7923 0.6454 1
H H1 4 0.2369 0.8022 0.3529 1
H H2 4 0.2453 0.2424 0.7086 1
H H3 4 0.2476 0.0100 0.2482 1
H H4 4 0.2480 0.2530 0.2911 1
Cl Cl5 4 0.1722 0.4996 0.5007 1
O O6 4 0.0445 0.9201 0.9988 1
O O7 4 0.1551 0.7050 0.5015 1
O O8 4 0.2033 0.1525 0.7733 1
O O9 4 0.2041 0.1645 0.2255 1
O O10 4 0.2056 0.5551 0.1108 1
O O11 4 0.2083 0.5522 0.8889 1
] | 5.365 | 0.003 | 0.6908 | 0.0058 |
MP | LiV(PO4)2 | data_[Li2V2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9036]
_cell_length_b [5.2418]
_cell_length_c [6.6814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiV(PO4)2]
_chemical_formula_sum '[Li2 V2 P4 O16]'
_cell_volume [276.2789]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.0000 1
V V1 2 0.0000 0.5000 0.5000 1
P P2 4 0.1557 0.0000 0.7355 1
O O3 8 0.0391 0.2409 0.7023 1
O O4 4 0.2258 0.5000 0.4435 1
O O5 4 0.2487 0.5000 0.0637 1
] | 0.653 | 0.083 | 0.2435 | 0.0805 |
MP | Li3Fe4WO8 | data_[Li6Fe8W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4714]
_cell_length_b [6.1627]
_cell_length_c [6.1687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe4WO8]
_chemical_formula_sum '[Li6 Fe8 W2 O16]'
_cell_volume [321.4895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.2500 0.2500 0.5000 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.0000 0.5000 0.5000 1
W W5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0069 0.2684 0.7547 1
O O7 4 0.2430 0.5000 0.2545 1
O O8 4 0.2463 0.5000 0.7429 1
] | 1.178 | 0.092 | 0.3455 | 0.0871 |
MP | MnP4 | data_[Mn2P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1098]
_cell_length_b [5.8359]
_cell_length_c [5.8655]
_cell_angle_alpha [69.1899]
_cell_angle_beta [64.2115]
_cell_angle_gamma [86.2458]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnP4]
_chemical_formula_sum '[Mn2 P8]'
_cell_volume [146.3888]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0016 0.7240 0.7847 1
P P1 2 0.1189 0.1510 0.5777 1
P P2 2 0.1263 0.6687 0.1198 1
P P3 2 0.4429 0.1969 0.9550 1
P P4 2 0.4494 0.6952 0.4897 1
] | 0.437 | 0.001 | 0.1875 | 0.0024 |
MP | NaBH34(C3N)4 | data_[Na2B2H68C24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.7102]
_cell_length_b [10.7102]
_cell_length_c [10.6461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [NaBH34(C3N)4]
_chemical_formula_sum '[Na2 B2 H68 C24 N8]'
_cell_volume [1057.5908]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.4896 1
B B1 2 0.3333 0.6667 0.2408 1
H H2 6 0.0020 0.5641 0.6077 1
H H3 6 0.0075 0.6340 0.4546 1
H H4 6 0.0090 0.3208 0.5137 1
H H5 6 0.0496 0.3030 0.0863 1
H H6 6 0.0617 0.1866 0.5223 1
H H7 6 0.0824 0.3956 0.7080 1
H H8 6 0.1183 0.6001 0.7824 1
H H9 6 0.1271 0.3161 0.3974 1
H H10 6 0.1285 0.8321 0.7507 1
H H11 6 0.2143 0.6432 0.2800 1
H H12 6 0.2433 0.7390 0.8811 1
H H13 2 0.3333 0.6667 0.1255 1
C C14 6 0.0267 0.6616 0.5547 1
C C15 6 0.0989 0.3008 0.4975 1
C C16 6 0.1862 0.3974 0.7043 1
C C17 6 0.2230 0.7005 0.7825 1
N N18 6 0.1768 0.7756 0.5717 1
N N19 2 0.3333 0.6667 0.7391 1
] | 4.188 | 0.156 | 0.6291 | 0.1299 |
MP | Na3Fe5O8 | data_[Na12Fe20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7251]
_cell_length_b [8.8531]
_cell_length_c [8.8861]
_cell_angle_alpha [89.4758]
_cell_angle_beta [89.5679]
_cell_angle_gamma [89.5432]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Fe5O8]
_chemical_formula_sum '[Na12 Fe20 O32]'
_cell_volume [686.3374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1235 0.6291 0.1270 1
Na Na1 1 0.3736 0.3760 0.1229 1
Na Na2 1 0.3788 0.3748 0.6264 1
Na Na3 1 0.3840 0.8748 0.6249 1
Na Na4 1 0.6244 0.3723 0.8719 1
Na Na5 1 0.6259 0.8780 0.8745 1
Na Na6 1 0.6299 0.8729 0.3746 1
Na Na7 1 0.8694 0.1231 0.8759 1
Na Na8 1 0.8740 0.8775 0.1304 1
Na Na9 1 0.8741 0.3737 0.6256 1
Na Na10 1 0.8746 0.1210 0.3734 1
Na Na11 1 0.8761 0.6281 0.3728 1
Fe Fe12 1 0.1212 0.1223 0.1267 1
Fe Fe13 1 0.1243 0.1220 0.6243 1
Fe Fe14 1 0.1247 0.3763 0.3767 1
Fe Fe15 1 0.1248 0.8750 0.8790 1
Fe Fe16 1 0.1263 0.3781 0.8607 1
Fe Fe17 1 0.1278 0.8738 0.3756 1
Fe Fe18 1 0.1284 0.6312 0.6222 1
Fe Fe19 1 0.3750 0.1307 0.3785 1
Fe Fe20 1 0.3752 0.8736 0.1274 1
Fe Fe21 1 0.3757 0.1269 0.8743 1
Fe Fe22 1 0.3758 0.6193 0.3770 1
Fe Fe23 1 0.3786 0.6248 0.8716 1
Fe Fe24 1 0.6194 0.6323 0.1237 1
Fe Fe25 1 0.6247 0.1216 0.1260 1
Fe Fe26 1 0.6255 0.6251 0.6215 1
Fe Fe27 1 0.6306 0.1216 0.6260 1
Fe Fe28 1 0.6356 0.3757 0.3776 1
Fe Fe29 1 0.8674 0.6273 0.8754 1
Fe Fe30 1 0.8720 0.3722 0.1266 1
Fe Fe31 1 0.8773 0.8765 0.6202 1
O O32 1 0.1065 0.3574 0.1384 1
O O33 1 0.1176 0.8906 0.6304 1
O O34 1 0.1219 0.3562 0.6235 1
O O35 1 0.1294 0.6129 0.8573 1
O O36 1 0.1399 0.1423 0.8606 1
O O37 1 0.1421 0.1414 0.3899 1
O O38 1 0.1429 0.6040 0.3943 1
O O39 1 0.1460 0.8948 0.1258 1
O O40 1 0.3485 0.3947 0.8789 1
O O41 1 0.3582 0.8586 0.9008 1
O O42 1 0.3606 0.3692 0.3706 1
O O43 1 0.3619 0.8781 0.3516 1
O O44 1 0.3702 0.1206 0.6078 1
O O45 1 0.3847 0.1049 0.1349 1
O O46 1 0.3884 0.6427 0.1169 1
O O47 1 0.3890 0.6284 0.6422 1
O O48 1 0.6001 0.1279 0.8501 1
O O49 1 0.6004 0.8610 0.1261 1
O O50 1 0.6032 0.1441 0.3841 1
O O51 1 0.6083 0.6045 0.3668 1
O O52 1 0.6185 0.6221 0.8840 1
O O53 1 0.6300 0.3598 0.5971 1
O O54 1 0.6376 0.3835 0.1453 1
O O55 1 0.6489 0.8930 0.6223 1
O O56 1 0.8501 0.6139 0.1034 1
O O57 1 0.8569 0.1447 0.1213 1
O O58 1 0.8648 0.6376 0.6460 1
O O59 1 0.8777 0.1075 0.6276 1
O O60 1 0.8802 0.3779 0.3565 1
O O61 1 0.8949 0.8502 0.8640 1
O O62 1 0.9001 0.3974 0.8922 1
O O63 1 0.9020 0.8708 0.3979 1
] | 1.156 | 0.081 | 0.3419 | 0.079 |
MP | Hg6S4Br3Cl | data_[Hg24S16Br12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6774]
_cell_length_b [9.4643]
_cell_length_c [10.5942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg6S4Br3Cl]
_chemical_formula_sum '[Hg24 S16 Br12 Cl4]'
_cell_volume [1670.1697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0740 0.2315 0.7948 1
Hg Hg1 8 0.1309 0.2368 0.5046 1
Hg Hg2 4 0.0743 0.5000 0.2253 1
Hg Hg3 4 0.2174 0.5000 0.7881 1
S S4 8 0.0663 0.2426 0.2468 1
S S5 8 0.1963 0.2440 0.7624 1
Br Br6 4 0.1192 0.5000 0.9896 1
Br Br7 4 0.2488 0.5000 0.5020 1
Br Br8 2 0.0000 0.0000 0.5000 1
Br Br9 2 0.0000 0.5000 0.5000 1
Cl Cl10 4 0.1253 0.0000 0.9867 1
] | 1.535 | 0.001 | 0.3984 | 0.0024 |
MP | Na9Ni7O16 | data_[Na9Ni7O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9000]
_cell_length_b [6.9763]
_cell_length_c [7.9243]
_cell_angle_alpha [65.6576]
_cell_angle_beta [77.0398]
_cell_angle_gamma [69.4925]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na9Ni7O16]
_chemical_formula_sum '[Na9 Ni7 O16]'
_cell_volume [324.0821]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0539 0.9293 0.6914 1
Na Na1 2 0.1865 0.7968 0.0675 1
Na Na2 2 0.3139 0.6854 0.4315 1
Na Na3 2 0.4227 0.5612 0.8125 1
Na Na4 1 0.0000 0.5000 0.0000 1
Ni Ni5 2 0.1271 0.3666 0.3825 1
Ni Ni6 2 0.2518 0.2437 0.7493 1
Ni Ni7 2 0.3789 0.1175 0.1303 1
Ni Ni8 1 0.5000 0.0000 0.5000 1
O O9 2 0.0072 0.2960 0.6411 1
O O10 2 0.1425 0.5533 0.7086 1
O O11 2 0.1436 0.1554 0.0083 1
O O12 2 0.2521 0.0374 0.4097 1
O O13 2 0.2809 0.4135 0.1372 1
O O14 2 0.3654 0.9396 0.7714 1
O O15 2 0.3755 0.3083 0.4939 1
O O16 2 0.4972 0.8094 0.1519 1
] | 0.106 | 0.033 | 0.0673 | 0.0392 |
MP | KAlCuF6 | data_[K4Al4Cu4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7372]
_cell_length_b [7.1536]
_cell_length_c [9.9538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KAlCuF6]
_chemical_formula_sum '[K4 Al4 Cu4 F24]'
_cell_volume [479.7253]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0127 0.7500 0.6194 1
Al Al1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.1868 0.7500 0.2621 1
F F3 8 0.1155 0.0075 0.1659 1
F F4 8 0.2380 0.0552 0.9250 1
F F5 4 0.0643 0.7500 0.9845 1
F F6 4 0.0722 0.2500 0.6636 1
] | 0.081 | 0.003 | 0.0548 | 0.0058 |
MP | PBr2N | data_[P8Br16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [11.9192]
_cell_length_b [11.9192]
_cell_length_c [6.7849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [PBr2N]
_chemical_formula_sum '[P8 Br16 N8]'
_cell_volume [963.9121]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0427 0.8380 0.9488 1
Br Br1 8 0.0565 0.6707 0.0865 1
Br Br2 8 0.0988 0.8087 0.6433 1
N N3 8 0.0857 0.1280 0.9311 1
] | 3.003 | 0.0 | 0.5485 | 0.0 |
MP | Bi2IBr | data_[Bi24I12Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3387]
_cell_length_b [4.3626]
_cell_length_c [31.1314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi2IBr]
_chemical_formula_sum '[Bi24 I12 Br12]'
_cell_volume [2068.4235]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0022 0.0000 0.3298 1
Bi Bi1 4 0.0197 0.0000 0.5729 1
Bi Bi2 4 0.1158 0.5000 0.9046 1
Bi Bi3 4 0.1426 0.5000 0.3382 1
Bi Bi4 4 0.1512 0.5000 0.2392 1
Bi Bi5 4 0.1812 0.5000 0.0031 1
I I6 4 0.0190 0.0000 0.0737 1
I I7 4 0.2035 0.5000 0.7440 1
I I8 4 0.2429 0.0000 0.8749 1
Br Br9 4 0.0240 0.0000 0.2147 1
Br Br10 4 0.1047 0.5000 0.4541 1
Br Br11 4 0.1477 0.5000 0.5957 1
] | 0.194 | 0.035 | 0.1058 | 0.0411 |
MP | GdOF | data_[Gd6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8856]
_cell_length_b [3.8856]
_cell_length_c [19.4266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GdOF]
_chemical_formula_sum '[Gd6 O6 F6]'
_cell_volume [254.0002]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 6 0.0000 0.0000 0.2591 1
O O1 6 0.0000 0.0000 0.3779 1
F F2 6 0.0000 0.0000 0.1296 1
] | 3.375 | 0.0 | 0.5764 | 0.0 |
MP | Li2(NiO2)5 | data_[Li2Ni5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9576]
_cell_length_b [5.8800]
_cell_length_c [7.4114]
_cell_angle_alpha [69.9060]
_cell_angle_beta [71.3399]
_cell_angle_gamma [65.4941]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2(NiO2)5]
_chemical_formula_sum '[Li2 Ni5 O10]'
_cell_volume [180.5942]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2561 0.5545 0.2776 1
Ni Ni1 2 0.1993 0.9956 0.6017 1
Ni Ni2 2 0.3972 0.0043 0.1991 1
Ni Ni3 1 0.0000 0.0000 0.0000 1
O O4 2 0.0376 0.8022 0.8343 1
O O5 2 0.1642 0.1951 0.7622 1
O O6 2 0.1959 0.8087 0.4382 1
O O7 2 0.3932 0.1859 0.3659 1
O O8 2 0.3944 0.8130 0.0451 1
] | 0.473 | 0.063 | 0.1977 | 0.0651 |
MP | Cr2PO5 | data_[Cr8P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5393]
_cell_length_b [8.0900]
_cell_length_c [7.1459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cr2PO5]
_chemical_formula_sum '[Cr8 P4 O20]'
_cell_volume [374.9086]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.5000 0.0000 1
Cr Cr1 4 0.2500 0.2500 0.0000 1
P P2 4 0.0000 0.1032 0.2500 1
O O3 8 0.0560 0.2167 0.1154 1
O O4 8 0.1877 0.0133 0.8868 1
O O5 4 0.0000 0.3624 0.7500 1
] | 0.65 | 0.013 | 0.2428 | 0.0188 |
MP | Li2FeF4 | data_[Li4Fe2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.2574]
_cell_length_b [8.6292]
_cell_length_c [8.6115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li2FeF4]
_chemical_formula_sum '[Li4 Fe2 F8]'
_cell_volume [242.0608]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0205 0.2538 1
Li Li1 2 0.0000 0.4959 0.7292 1
Fe Fe2 2 0.5000 0.2495 0.5002 1
F F3 2 0.0000 0.1354 0.6117 1
F F4 2 0.0000 0.3618 0.3851 1
F F5 2 0.5000 0.0839 0.3293 1
F F6 2 0.5000 0.4201 0.6657 1
] | 3.227 | 0.066 | 0.5656 | 0.0675 |
MP | CaLaGaO4 | data_[Ca2La2Ga2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8527]
_cell_length_b [3.8527]
_cell_length_c [12.3553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaLaGaO4]
_chemical_formula_sum '[Ca2 La2 Ga2 O8]'
_cell_volume [183.3897]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.6414 1
La La1 2 0.0000 0.0000 0.3564 1
Ga Ga2 2 0.0000 0.0000 0.0089 1
O O3 4 0.0000 0.5000 0.4980 1
O O4 2 0.0000 0.0000 0.1700 1
O O5 2 0.0000 0.0000 0.8274 1
] | 3.146 | 0.105 | 0.5595 | 0.0964 |
MP | AgCNO | data_[Ag4C4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5389]
_cell_length_b [10.8578]
_cell_length_c [5.9040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AgCNO]
_chemical_formula_sum '[Ag4 C4 N4 O4]'
_cell_volume [290.9644]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.1423 0.2500 1
N N2 4 0.0000 0.2520 0.2500 1
O O3 4 0.0000 0.3653 0.2500 1
] | 2.353 | 0.744 | 0.4917 | 0.3808 |
MP | Mg3AlFe(SiO4)3 | data_[Mg6Al2Fe2Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.8583]
_cell_length_b [5.0294]
_cell_length_c [14.0900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mg3AlFe(SiO4)3]
_chemical_formula_sum '[Mg6 Al2 Fe2 Si6 O24]'
_cell_volume [344.2794]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.2372 0.5543 0.2434 1
Mg Mg1 2 0.2407 0.5521 0.7565 1
Mg Mg2 2 0.2633 0.4364 0.9995 1
Al Al3 2 0.2427 0.0061 0.3705 1
Fe Fe4 2 0.2707 0.4414 0.4998 1
Si Si5 2 0.2404 0.0080 0.6286 1
Si Si6 2 0.2510 0.9934 0.8767 1
Si Si7 2 0.2518 0.9932 0.1238 1
O O8 2 0.0499 0.2901 0.1504 1
O O9 2 0.0541 0.2885 0.8503 1
O O10 2 0.0597 0.3278 0.3477 1
O O11 2 0.0789 0.3128 0.6534 1
O O12 2 0.1289 0.0515 0.5031 1
O O13 2 0.1468 0.0277 0.0006 1
O O14 2 0.3531 0.9578 0.2438 1
O O15 2 0.3565 0.9579 0.7512 1
O O16 2 0.4353 0.7145 0.5932 1
O O17 2 0.4462 0.6960 0.9030 1
O O18 2 0.4470 0.6927 0.0962 1
O O19 2 0.4540 0.6979 0.4061 1
] | 2.451 | 0.196 | 0.501 | 0.1537 |
MP | TeSe2 | data_[Te2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.7759]
_cell_length_b [4.4341]
_cell_length_c [5.3528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TeSe2]
_chemical_formula_sum '[Te2 Se4]'
_cell_volume [184.4984]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0000 0.7533 0.5000 1
Se Se1 4 0.1145 0.1234 0.1619 1
] | 0.653 | 0.0 | 0.2435 | 0.0 |
MP | SrGdCoO4 | data_[Sr2Gd2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Gd 1.2000 1.8000 1.0750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7813]
_cell_length_b [3.7813]
_cell_length_c [12.1391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrGdCoO4]
_chemical_formula_sum '[Sr2 Gd2 Co2 O8]'
_cell_volume [173.5651]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.6430 1
Gd Gd1 2 0.0000 0.0000 0.3627 1
Co Co2 2 0.0000 0.0000 0.0050 1
O O3 4 0.0000 0.5000 0.4882 1
O O4 2 0.0000 0.0000 0.1717 1
O O5 2 0.0000 0.0000 0.8411 1
] | 0.813 | 0.045 | 0.2787 | 0.0501 |
MP | B | data_[B36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9000]
_cell_length_b [4.9000]
_cell_length_c [12.5510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B]
_chemical_formula_sum '[B36]'
_cell_volume [260.9736]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 18 0.0604 0.5302 0.3091 1
B B1 18 0.0958 0.5479 0.5582 1
] | 1.433 | 0.0 | 0.3843 | 0.0 |
MP | HgH4C12O3F8 | data_[Hg2H8C24O6F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3943]
_cell_length_b [8.2920]
_cell_length_c [11.7278]
_cell_angle_alpha [89.7684]
_cell_angle_beta [80.4647]
_cell_angle_gamma [80.0022]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgH4C12O3F8]
_chemical_formula_sum '[Hg2 H8 C24 O6 F16]'
_cell_volume [698.1421]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.3403 0.9445 0.3175 1
H H1 2 0.0423 0.6692 0.3007 1
H H2 2 0.1099 0.6621 0.1683 1
H H3 2 0.3144 0.4187 0.8508 1
H H4 2 0.3571 0.5360 0.2561 1
C C5 2 0.0954 0.2078 0.0399 1
C C6 2 0.1248 0.1108 0.1344 1
C C7 2 0.2386 0.2803 0.9784 1
C C8 2 0.2564 0.7667 0.5450 1
C C9 2 0.2923 0.6672 0.6373 1
C C10 2 0.2952 0.0827 0.1732 1
C C11 2 0.3822 0.3486 0.4289 1
C C12 2 0.3967 0.8094 0.4621 1
C C13 2 0.4105 0.2514 0.0170 1
C C14 2 0.4224 0.2514 0.5216 1
C C15 2 0.4366 0.1544 0.1117 1
C C16 2 0.4757 0.6067 0.6535 1
O O17 2 0.1547 0.6578 0.2426 1
O O18 2 0.2049 0.3710 0.8856 1
O O19 2 0.4930 0.4902 0.2557 1
F F20 2 0.0197 0.9575 0.8111 1
F F21 2 0.0730 0.7669 0.9955 1
F F22 2 0.0741 0.8199 0.5356 1
F F23 2 0.1491 0.6235 0.7117 1
F F24 2 0.2019 0.4076 0.4193 1
F F25 2 0.2746 0.2190 0.6002 1
F F26 2 0.3913 0.8713 0.8572 1
F F27 2 0.4473 0.6810 0.0421 1
] | 3.476 | 0.305 | 0.5835 | 0.2112 |
MP | LiCuAu2 | data_[Li2Cu2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8023]
_cell_length_b [10.5213]
_cell_length_c [14.8759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiCuAu2]
_chemical_formula_sum '[Li2 Cu2 Au4]'
_cell_volume [1534.1918]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2476 0.5000 0.5000 1
] | 1.16 | 1.298 | 0.3425 | 0.5256 |
MP | Mn2Tl2(SO4)3 | data_[Mn8Tl8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.3826]
_cell_length_b [10.3826]
_cell_length_c [10.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Mn2Tl2(SO4)3]
_chemical_formula_sum '[Mn8 Tl8 S12 O48]'
_cell_volume [1119.2239]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0983 0.9017 0.4017 1
Mn Mn1 4 0.1651 0.6651 0.8349 1
Tl Tl2 4 0.0483 0.0483 0.0483 1
Tl Tl3 4 0.1830 0.3170 0.6830 1
S S4 12 0.0179 0.2163 0.3759 1
O O5 12 0.0028 0.0571 0.7341 1
O O6 12 0.0089 0.0800 0.3299 1
O O7 12 0.0400 0.8018 0.2235 1
O O8 12 0.0983 0.8459 0.7518 1
] | 4.373 | 0.0 | 0.6398 | 0.0 |
MP | As(IF3)2 | data_[As4I8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6472]
_cell_length_b [10.3227]
_cell_length_c [6.0332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [As(IF3)2]
_chemical_formula_sum '[As4 I8 F24]'
_cell_volume [772.4651]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1937 0.5000 0.4324 1
I I1 8 0.0810 0.1583 0.8936 1
F F2 8 0.1664 0.3774 0.6165 1
F F3 8 0.2264 0.3785 0.2411 1
F F4 4 0.0601 0.5000 0.2824 1
F F5 4 0.1676 0.0000 0.4330 1
] | 0.522 | 0.0 | 0.2109 | 0.0 |
MP | Lu2Be2GeO7 | data_[Lu4Be4Ge2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.3458]
_cell_length_b [7.3458]
_cell_length_c [4.7608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Lu2Be2GeO7]
_chemical_formula_sum '[Lu4 Be4 Ge2 O14]'
_cell_volume [256.8992]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.1579 0.3421 0.5063 1
Be Be1 4 0.1358 0.6358 0.0529 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0826 0.8295 0.2250 1
O O4 4 0.1425 0.6425 0.7195 1
O O5 2 0.0000 0.5000 0.1964 1
] | 4.244 | 0.024 | 0.6323 | 0.0305 |
MP | NaPO3 | data_[Na6P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0940]
_cell_length_b [7.1840]
_cell_length_c [8.0624]
_cell_angle_alpha [94.0400]
_cell_angle_beta [103.3943]
_cell_angle_gamma [90.2534]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaPO3]
_chemical_formula_sum '[Na6 P6 O18]'
_cell_volume [398.6260]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0584 0.7501 0.7852 1
Na Na1 2 0.2532 0.9752 0.5124 1
Na Na2 2 0.4243 0.2421 0.1922 1
P P3 2 0.0411 0.2340 0.8186 1
P P4 2 0.2786 0.4419 0.6188 1
P P5 2 0.3801 0.7668 0.1829 1
O O6 2 0.0477 0.0590 0.7059 1
O O7 2 0.1230 0.2361 0.0074 1
O O8 2 0.1345 0.4087 0.7461 1
O O9 2 0.1784 0.6909 0.2182 1
O O10 2 0.2358 0.3044 0.4657 1
O O11 2 0.2746 0.6489 0.6036 1
O O12 2 0.3656 0.7661 0.9952 1
O O13 2 0.4448 0.9419 0.2968 1
O O14 2 0.4907 0.4086 0.7428 1
] | 5.119 | 0.0 | 0.679 | 0.0 |
MP | ScP(H2O3)2 | data_[Sc4P4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4785]
_cell_length_b [10.3376]
_cell_length_c [10.4089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScP(H2O3)2]
_chemical_formula_sum '[Sc4 P4 H16 O24]'
_cell_volume [509.9576]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.1109 0.6695 0.6997 1
P P1 4 0.2748 0.1500 0.1817 1
H H2 4 0.1061 0.5506 0.2692 1
H H3 4 0.3416 0.6631 0.0194 1
H H4 4 0.3748 0.0379 0.8030 1
H H5 4 0.4233 0.1820 0.5239 1
O O6 4 0.0846 0.1818 0.2490 1
O O7 4 0.1494 0.2099 0.0246 1
O O8 4 0.1789 0.0402 0.7858 1
O O9 4 0.2970 0.0005 0.1751 1
O O10 4 0.3855 0.6463 0.9398 1
O O11 4 0.4274 0.7082 0.2156 1
] | 4.903 | 0.0 | 0.6682 | 0.0 |
MP | Y13Ho3O24 | data_[Y13Ho3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2575]
_cell_length_b [9.2584]
_cell_length_c [9.2601]
_cell_angle_alpha [109.4769]
_cell_angle_beta [109.4643]
_cell_angle_gamma [109.4571]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y13Ho3O24]
_chemical_formula_sum '[Y13 Ho3 O24]'
_cell_volume [611.0844]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0318 0.7816 0.7498 1
Y Y1 1 0.2174 0.2503 0.9679 1
Y Y2 1 0.2496 0.4673 0.7173 1
Y Y3 1 0.2504 0.9678 0.2179 1
Y Y4 1 0.2824 0.7495 0.5321 1
Y Y5 1 0.4672 0.7174 0.2502 1
Y Y6 1 0.5003 0.0003 0.0005 1
Y Y7 1 0.5331 0.2830 0.7496 1
Y Y8 1 0.7499 0.5321 0.2825 1
Y Y9 1 0.7499 0.0327 0.7821 1
Y Y10 1 0.7826 0.7497 0.0320 1
Y Y11 1 0.9677 0.2181 0.2501 1
Y Y12 1 0.9995 0.0001 0.5000 1
Ho Ho13 1 0.5002 0.4996 0.4999 1
Ho Ho14 1 0.7174 0.2506 0.4678 1
Ho Ho15 1 0.9998 0.4999 0.9994 1
O O16 1 0.0109 0.2732 0.0424 1
O O17 1 0.0308 0.7601 0.4886 1
O O18 1 0.0427 0.0116 0.2719 1
O O19 1 0.2269 0.7381 0.2695 1
O O20 1 0.2306 0.4683 0.4574 1
O O21 1 0.2384 0.5115 0.9688 1
O O22 1 0.2604 0.7292 0.7718 1
O O23 1 0.2709 0.2285 0.7397 1
O O24 1 0.2714 0.0422 0.0113 1
O O25 1 0.4585 0.2306 0.4686 1
O O26 1 0.4685 0.4573 0.2304 1
O O27 1 0.4887 0.0313 0.7601 1
O O28 1 0.5130 0.9708 0.2420 1
O O29 1 0.5314 0.5427 0.7695 1
O O30 1 0.5427 0.7694 0.5313 1
O O31 1 0.7285 0.9577 0.9886 1
O O32 1 0.7288 0.7713 0.2598 1
O O33 1 0.7395 0.2708 0.2294 1
O O34 1 0.7617 0.4883 0.0312 1
O O35 1 0.7694 0.5297 0.5422 1
O O36 1 0.7730 0.2618 0.7289 1
O O37 1 0.9574 0.9885 0.7284 1
O O38 1 0.9677 0.2400 0.5113 1
O O39 1 0.9889 0.7269 0.9574 1
] | 4.165 | 0.001 | 0.6277 | 0.0024 |
MP | KCo(N3O4)2 | data_[K4Co4N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8577]
_cell_length_b [11.4451]
_cell_length_c [13.0043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KCo(N3O4)2]
_chemical_formula_sum '[K4 Co4 N24 O32]'
_cell_volume [1020.6595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2180 0.1229 0.5248 1
Co Co1 4 0.2448 0.5848 0.6889 1
N N2 4 0.0177 0.4965 0.7660 1
N N3 4 0.0181 0.3340 0.1104 1
N N4 4 0.0878 0.5033 0.2479 1
N N5 4 0.0896 0.6761 0.6273 1
N N6 4 0.2154 0.4672 0.5730 1
N N7 4 0.2398 0.3051 0.3118 1
O O8 4 0.0122 0.2277 0.1149 1
O O9 4 0.0530 0.4615 0.8537 1
O O10 4 0.0804 0.2888 0.3539 1
O O11 4 0.0857 0.4842 0.5089 1
O O12 4 0.0976 0.8988 0.4337 1
O O13 4 0.1070 0.7398 0.8450 1
O O14 4 0.1411 0.9889 0.7773 1
O O15 4 0.1768 0.6200 0.0716 1
] | 0.765 | 0.709 | 0.2686 | 0.3697 |
MP | Nd20Mn20O59 | data_[Nd20Mn20O59]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.4411]
_cell_length_b [11.1734]
_cell_length_c [13.0443]
_cell_angle_alpha [73.7998]
_cell_angle_beta [76.0864]
_cell_angle_gamma [74.1552]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd20Mn20O59]
_chemical_formula_sum '[Nd20 Mn20 O59]'
_cell_volume [1250.9199]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0252 0.2189 0.6759 1
Nd Nd1 1 0.0599 0.6895 0.6159 1
Nd Nd2 1 0.1414 0.1086 0.9827 1
Nd Nd3 1 0.1693 0.5805 0.9243 1
Nd Nd4 1 0.2289 0.0218 0.2769 1
Nd Nd5 1 0.2596 0.4915 0.2167 1
Nd Nd6 1 0.3410 0.9079 0.5833 1
Nd Nd7 1 0.3675 0.3823 0.5229 1
Nd Nd8 1 0.4324 0.8215 0.8753 1
Nd Nd9 1 0.4493 0.3002 0.8203 1
Nd Nd10 1 0.5410 0.7090 0.1824 1
Nd Nd11 1 0.5711 0.1790 0.1232 1
Nd Nd12 1 0.6298 0.6228 0.4756 1
Nd Nd13 1 0.6589 0.0914 0.4158 1
Nd Nd14 1 0.7422 0.5070 0.7834 1
Nd Nd15 1 0.7858 0.9629 0.7247 1
Nd Nd16 1 0.8283 0.4200 0.0778 1
Nd Nd17 1 0.8578 0.8920 0.0179 1
Nd Nd18 1 0.9430 0.3088 0.3827 1
Nd Nd19 1 0.9722 0.7793 0.3224 1
Mn Mn20 1 0.0007 0.5020 0.4979 1
Mn Mn21 1 0.0985 0.4007 0.7999 1
Mn Mn22 1 0.1000 0.8992 0.8018 1
Mn Mn23 1 0.1994 0.3000 0.1007 1
Mn Mn24 1 0.2010 0.8002 0.0993 1
Mn Mn25 1 0.3008 0.1996 0.4014 1
Mn Mn26 1 0.3008 0.7010 0.3991 1
Mn Mn27 1 0.3932 0.0991 0.7019 1
Mn Mn28 1 0.3989 0.6011 0.7004 1
Mn Mn29 1 0.5000 0.5002 0.0005 1
Mn Mn30 1 0.5008 0.0016 0.9984 1
Mn Mn31 1 0.6002 0.3997 0.3015 1
Mn Mn32 1 0.6003 0.9003 0.2993 1
Mn Mn33 1 0.7007 0.7993 0.5991 1
Mn Mn34 1 0.7019 0.3053 0.5987 1
Mn Mn35 1 0.7986 0.1990 0.8993 1
Mn Mn36 1 0.7991 0.6974 0.9033 1
Mn Mn37 1 0.9002 0.0998 0.1995 1
Mn Mn38 1 0.9011 0.5997 0.1998 1
Mn Mn39 1 0.9998 0.9989 0.4992 1
O O40 1 0.0062 0.7446 0.1407 1
O O41 1 0.0110 0.5403 0.3192 1
O O42 1 0.0165 0.2329 0.1182 1
O O43 1 0.0492 0.8967 0.6401 1
O O44 1 0.0768 0.4709 0.1051 1
O O45 1 0.0810 0.9678 0.1756 1
O O46 1 0.1203 0.8336 0.4230 1
O O47 1 0.1221 0.3272 0.4959 1
O O48 1 0.1504 0.9000 0.9592 1
O O49 1 0.1829 0.5682 0.4792 1
O O50 1 0.1908 0.2600 0.2789 1
O O51 1 0.1942 0.0545 0.4599 1
O O52 1 0.2033 0.5463 0.7434 1
O O53 1 0.2068 0.3414 0.9222 1
O O54 1 0.2084 0.0307 0.7189 1
O O55 1 0.2522 0.7011 0.2395 1
O O56 1 0.2838 0.7684 0.7751 1
O O57 1 0.2851 0.2764 0.7056 1
O O58 1 0.3197 0.6327 0.0244 1
O O59 1 0.3220 0.1291 0.0943 1
O O60 1 0.3494 0.6992 0.5599 1
O O61 1 0.3835 0.3664 0.0803 1
O O62 1 0.3943 0.8574 0.0563 1
O O63 1 0.3970 0.0652 0.8718 1
O O64 1 0.4067 0.3438 0.3420 1
O O65 1 0.4108 0.1394 0.5257 1
O O66 1 0.4172 0.8340 0.3186 1
O O67 1 0.4481 0.5024 0.8418 1
O O68 1 0.4773 0.0711 0.3053 1
O O69 1 0.4813 0.5677 0.3764 1
O O70 1 0.5110 0.4278 0.6300 1
O O71 1 0.5359 0.9317 0.6959 1
O O72 1 0.5500 0.4994 0.1593 1
O O73 1 0.5902 0.8605 0.4798 1
O O74 1 0.5954 0.6539 0.6587 1
O O75 1 0.6023 0.1473 0.9407 1
O O76 1 0.6092 0.9404 0.1209 1
O O77 1 0.6166 0.6332 0.9177 1
O O78 1 0.6501 0.2995 0.4457 1
O O79 1 0.6774 0.8695 0.9062 1
O O80 1 0.6807 0.3679 0.9747 1
O O81 1 0.7196 0.2322 0.2244 1
O O82 1 0.7230 0.7292 0.2950 1
O O83 1 0.7427 0.2952 0.7569 1
O O84 1 0.7838 0.9664 0.2806 1
O O85 1 0.7907 0.6597 0.0794 1
O O86 1 0.7957 0.4547 0.2593 1
O O87 1 0.8061 0.9437 0.5398 1
O O88 1 0.8115 0.7382 0.7202 1
O O89 1 0.8218 0.4389 0.5152 1
O O90 1 0.8511 0.1008 0.0405 1
O O91 1 0.8742 0.1572 0.5836 1
O O92 1 0.8771 0.6736 0.5040 1
O O93 1 0.9170 0.0312 0.8262 1
O O94 1 0.9217 0.5277 0.8961 1
O O95 1 0.9491 0.1001 0.3597 1
O O96 1 0.9816 0.7672 0.8798 1
O O97 1 0.9904 0.4602 0.6792 1
O O98 1 0.9944 0.2554 0.8560 1
] | 0.02 | 0.016 | 0.0183 | 0.0221 |
MP | Ca4MnFe11Si8(HO9)4 | data_[Ca4Mn1Fe11Si8H4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.9496]
_cell_length_b [5.8738]
_cell_length_c [13.2059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca4MnFe11Si8(HO9)4]
_chemical_formula_sum '[Ca4 Mn1 Fe11 Si8 H4 O36]'
_cell_volume [694.2154]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.1309 0.0000 0.3129 1
Ca Ca1 1 0.3699 0.0000 0.8131 1
Ca Ca2 1 0.6316 0.5000 0.1864 1
Ca Ca3 1 0.8685 0.5000 0.6867 1
Mn Mn4 1 0.2388 0.0000 0.5598 1
Fe Fe5 2 0.0502 0.2620 0.8899 1
Fe Fe6 2 0.4502 0.2621 0.3896 1
Fe Fe7 2 0.5516 0.2370 0.6100 1
Fe Fe8 2 0.9483 0.2368 0.1097 1
Fe Fe9 1 0.2566 0.0000 0.0587 1
Fe Fe10 1 0.7399 0.5000 0.9415 1
Fe Fe11 1 0.7598 0.5000 0.4413 1
Si Si12 1 0.1309 0.5000 0.4586 1
Si Si13 1 0.2276 0.5000 0.6789 1
Si Si14 1 0.2732 0.5000 0.1784 1
Si Si15 1 0.3695 0.5000 0.9595 1
Si Si16 1 0.6310 0.0000 0.0412 1
Si Si17 1 0.7277 0.0000 0.8219 1
Si Si18 1 0.7727 0.0000 0.3218 1
Si Si19 1 0.8669 0.0000 0.5412 1
H H20 1 0.0648 0.0000 0.7289 1
H H21 1 0.4343 0.0000 0.2283 1
H H22 1 0.5661 0.5000 0.7712 1
H H23 1 0.9338 0.5000 0.2711 1
O O24 2 0.1711 0.2660 0.1702 1
O O25 2 0.2277 0.2668 0.4350 1
O O26 2 0.2728 0.2653 0.9364 1
O O27 2 0.3305 0.2676 0.6713 1
O O28 2 0.6705 0.2330 0.3291 1
O O29 2 0.7286 0.2336 0.0641 1
O O30 2 0.7710 0.2345 0.5639 1
O O31 2 0.8300 0.2329 0.8294 1
O O32 1 0.0201 0.0000 0.6048 1
O O33 1 0.0278 0.0000 0.0080 1
O O34 1 0.1029 0.5000 0.5840 1
O O35 1 0.1089 0.5000 0.7754 1
O O36 1 0.1097 0.0000 0.7984 1
O O37 1 0.3908 0.0000 0.2981 1
O O38 1 0.3913 0.5000 0.2753 1
O O39 1 0.3984 0.5000 0.0843 1
O O40 1 0.4740 0.0000 0.5075 1
O O41 1 0.4764 0.0000 0.1029 1
O O42 1 0.5254 0.5000 0.8983 1
O O43 1 0.5310 0.5000 0.4910 1
O O44 1 0.6017 0.0000 0.9158 1
O O45 1 0.6090 0.5000 0.7015 1
O O46 1 0.6093 0.0000 0.7248 1
O O47 1 0.8914 0.0000 0.2249 1
O O48 1 0.8918 0.5000 0.2012 1
O O49 1 0.8983 0.0000 0.4162 1
O O50 1 0.9685 0.5000 0.9908 1
O O51 1 0.9743 0.5000 0.3981 1
] | 0.569 | 0.021 | 0.223 | 0.0275 |
MP | Zn5(SiN3)2 | data_[Zn20Si8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-4b2]
_cell_length_a [11.2626]
_cell_length_b [11.2626]
_cell_length_c [5.6585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [117]
_chemical_formula_structural [Zn5(SiN3)2]
_chemical_formula_sum '[Zn20 Si8 N24]'
_cell_volume [717.7580]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0602 0.8135 0.5984 1
Zn Zn1 8 0.0978 0.7706 0.0848 1
Zn Zn2 2 0.0000 0.5000 0.0000 1
Zn Zn3 2 0.0000 0.5000 0.5000 1
Si Si4 8 0.1194 0.2903 0.7535 1
N N5 8 0.0258 0.6777 0.8445 1
N N6 8 0.1213 0.1407 0.6614 1
N N7 4 0.1214 0.3786 0.5000 1
N N8 4 0.2125 0.2875 0.0000 1
] | 0.93 | 0.286 | 0.3019 | 0.2019 |
MP | TbAl3(BO3)4 | data_[Tb4Al12B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2748]
_cell_length_b [9.3891]
_cell_length_c [11.1489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TbAl3(BO3)4]
_chemical_formula_sum '[Tb4 Al12 B16 O48]'
_cell_volume [741.3038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0360 0.2500 1
Al Al1 8 0.0551 0.2494 0.5282 1
Al Al2 4 0.0000 0.4115 0.7500 1
B B3 8 0.1937 0.3135 0.2224 1
B B4 8 0.2488 0.4717 0.9958 1
O O5 8 0.0599 0.2385 0.1396 1
O O6 8 0.0940 0.0967 0.9344 1
O O7 8 0.0964 0.3978 0.9267 1
O O8 8 0.1586 0.2637 0.7049 1
O O9 8 0.1917 0.4585 0.2412 1
O O10 8 0.2499 0.3801 0.5029 1
] | 5.38 | 0.005 | 0.6915 | 0.0088 |
MP | Hg2NO4 | data_[Hg8N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6690]
_cell_length_b [6.8114]
_cell_length_c [12.2100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg2NO4]
_chemical_formula_sum '[Hg8 N4 O16]'
_cell_volume [468.3273]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.1766 0.0101 0.9419 1
Hg Hg1 4 0.4959 0.1947 0.2585 1
N N2 4 0.0389 0.5232 0.8602 1
O O3 4 0.0304 0.1294 0.2981 1
O O4 4 0.1489 0.0891 0.6080 1
O O5 4 0.2389 0.6040 0.8887 1
O O6 4 0.4861 0.0444 0.8504 1
] | 1.57 | 0.0 | 0.4031 | 0.0 |
MP | GaP2I9 | data_[Ga8P16I72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.4786]
_cell_length_b [18.8877]
_cell_length_c [21.7135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GaP2I9]
_chemical_formula_sum '[Ga8 P16 I72]'
_cell_volume [4707.5897]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.1269 0.2213 0.1207 1
P P1 8 0.1713 0.0750 0.9120 1
P P2 8 0.1932 0.5044 0.8663 1
I I3 8 0.0017 0.5034 0.3986 1
I I4 8 0.0062 0.7119 0.2851 1
I I5 8 0.0092 0.5726 0.8674 1
I I6 8 0.0232 0.2230 0.0159 1
I I7 8 0.1501 0.1614 0.8283 1
I I8 8 0.1720 0.0943 0.4377 1
I I9 8 0.2275 0.6130 0.1212 1
I I10 8 0.2340 0.0426 0.2626 1
I I11 8 0.2467 0.1614 0.6295 1
] | 1.742 | 0.0 | 0.4251 | 0.0 |
MP | BaAg(PO3)3 | data_[Ba4Ag4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.0722]
_cell_length_b [11.3099]
_cell_length_c [12.4711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaAg(PO3)3]
_chemical_formula_sum '[Ba4 Ag4 P12 O36]'
_cell_volume [856.4601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0976 0.1087 0.0808 1
Ag Ag1 4 0.1031 0.4833 0.1336 1
P P2 4 0.0865 0.2073 0.8144 1
P P3 4 0.1087 0.5875 0.8683 1
P P4 4 0.1105 0.8471 0.8563 1
O O5 4 0.0052 0.5057 0.9492 1
O O6 4 0.0136 0.9355 0.9317 1
O O7 4 0.0750 0.1014 0.7267 1
O O8 4 0.0768 0.3218 0.7366 1
O O9 4 0.1133 0.7037 0.6131 1
O O10 4 0.1163 0.7195 0.9175 1
O O11 4 0.1727 0.4471 0.3211 1
O O12 4 0.1741 0.1296 0.3008 1
O O13 4 0.1942 0.7960 0.3697 1
] | 3.244 | 0.0 | 0.5669 | 0.0 |
MP | Hf(BH4)4 | data_[Hf1B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.0089]
_cell_length_b [6.0089]
_cell_length_c [6.0089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Hf(BH4)4]
_chemical_formula_sum '[Hf1 B4 H16]'
_cell_volume [216.9648]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
B B1 4 0.2198 0.2198 0.2198 1
H H2 12 0.0163 0.2502 0.2502 1
H H3 4 0.3345 0.3345 0.3345 1
] | 5.72 | 0.0 | 0.707 | 0.0 |
MP | Mg30CoCuO32 | data_[Mg30Co1Cu1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5074]
_cell_length_b [8.5074]
_cell_length_c [8.5024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CoCuO32]
_chemical_formula_sum '[Mg30 Co1 Cu1 O32]'
_cell_volume [615.3646]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2470 0.2488 1
Mg Mg1 8 0.2492 0.5000 0.2503 1
Mg Mg2 4 0.2480 0.2480 0.5000 1
Mg Mg3 4 0.2488 0.2488 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Co Co8 1 0.0000 0.0000 0.5000 1
Cu Cu9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2494 0.2494 0.2508 1
O O11 4 0.0000 0.2400 0.5000 1
O O12 4 0.0000 0.2584 0.0000 1
O O13 4 0.0000 0.5000 0.2545 1
O O14 4 0.2476 0.5000 0.5000 1
O O15 4 0.2506 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2419 1
O O17 2 0.5000 0.5000 0.2517 1
] | 0.427 | 0.026 | 0.1846 | 0.0325 |
MP | KBiH10C4O13 | data_[K8Bi8H80C32O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.7268]
_cell_length_b [17.6684]
_cell_length_c [16.1859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [KBiH10C4O13]
_chemical_formula_sum '[K8 Bi8 H80 C32 O104]'
_cell_volume [2495.6924]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.0000 0.5947 1
Bi Bi1 8 0.0000 0.0000 0.0940 1
H H2 16 0.0321 0.1413 0.7272 1
H H3 16 0.0448 0.3792 0.9491 1
H H4 16 0.0752 0.2348 0.6406 1
H H5 16 0.0843 0.2260 0.5467 1
H H6 16 0.0909 0.4960 0.3028 1
C C7 16 0.0424 0.1282 0.2402 1
C C8 16 0.0448 0.3683 0.4531 1
O O9 16 0.0238 0.1784 0.2953 1
O O10 16 0.0255 0.3180 0.3983 1
O O11 16 0.0438 0.2608 0.5887 1
O O12 16 0.0600 0.0888 0.9807 1
O O13 16 0.0635 0.4149 0.7133 1
O O14 16 0.1210 0.4173 0.9640 1
O O15 8 0.0000 0.0000 0.7666 1
] | 3.046 | 0.04 | 0.5518 | 0.0456 |
MP | Rb2Cu(BrCl)2 | data_[Rb8Cu4Br8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.5646]
_cell_length_b [7.3141]
_cell_length_c [7.3161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Rb2Cu(BrCl)2]
_chemical_formula_sum '[Rb8 Cu4 Br8 Cl8]'
_cell_volume [886.3793]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1332 0.0000 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Br Br2 8 0.1546 0.0000 0.0000 1
Cl Cl3 8 0.0000 0.2186 0.2186 1
] | 0.137 | 0.0 | 0.0817 | 0.0 |
MP | Zr2H16SN3(O2F3)3 | data_[Zr8H64S4N12O24F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3677]
_cell_length_b [10.2759]
_cell_length_c [12.3034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2H16SN3(O2F3)3]
_chemical_formula_sum '[Zr8 H64 S4 N12 O24 F36]'
_cell_volume [1386.6828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0637 0.1798 0.3886 1
H H1 8 0.0422 0.2340 0.0768 1
H H2 8 0.0667 0.1190 0.9940 1
H H3 8 0.0954 0.3409 0.8167 1
H H4 8 0.1688 0.2017 0.8486 1
H H5 8 0.2246 0.5815 0.6803 1
H H6 8 0.2466 0.4189 0.3079 1
H H7 4 0.0960 0.5000 0.6596 1
H H8 4 0.1345 0.5000 0.1916 1
H H9 4 0.1392 0.5000 0.5501 1
H H10 4 0.1418 0.5000 0.3328 1
S S11 4 0.2117 0.5000 0.0015 1
N N12 4 0.0000 0.1771 0.0000 1
N N13 4 0.1708 0.5000 0.6438 1
N N14 4 0.1910 0.5000 0.2842 1
O O15 8 0.0932 0.2492 0.7895 1
O O16 8 0.2039 0.3812 0.0666 1
O O17 4 0.1059 0.5000 0.8731 1
O O18 4 0.1724 0.0000 0.0084 1
F F19 8 0.0512 0.3734 0.4014 1
F F20 8 0.1001 0.1694 0.5824 1
F F21 8 0.1369 0.1796 0.2707 1
F F22 4 0.0315 0.0000 0.7020 1
F F23 4 0.1692 0.0000 0.4637 1
F F24 4 0.2500 0.2500 0.5000 1
] | 4.079 | 0.002 | 0.6226 | 0.0042 |
MP | H12C4NClO4 | data_[H48C16N4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [11.9667]
_cell_length_b [12.0584]
_cell_length_c [5.9815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H12C4NClO4]
_chemical_formula_sum '[H48 C16 N4 Cl4 O16]'
_cell_volume [863.1167]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0020 0.1287 0.7404 1
H H1 4 0.0155 0.3743 0.7310 1
H H2 4 0.0212 0.6239 0.2369 1
H H3 4 0.0342 0.8772 0.2548 1
H H4 4 0.1124 0.1349 0.5367 1
H H5 4 0.1172 0.0332 0.7559 1
H H6 4 0.1230 0.3748 0.5210 1
H H7 4 0.1231 0.4786 0.7364 1
H H8 4 0.1238 0.9971 0.2449 1
H H9 4 0.1248 0.5153 0.2349 1
H H10 4 0.1281 0.6203 0.4477 1
H H11 4 0.1413 0.8954 0.4621 1
C C12 4 0.0627 0.0804 0.6440 1
C C13 4 0.0708 0.4263 0.6295 1
C C14 4 0.0742 0.5702 0.3398 1
C C15 4 0.0810 0.9377 0.3540 1
N N16 2 0.0000 0.0000 0.4989 1
N N17 2 0.0000 0.5000 0.4849 1
Cl Cl18 4 0.2391 0.2555 0.0765 1
O O19 4 0.1218 0.2388 0.1406 1
O O20 4 0.1924 0.6675 0.8251 1
O O21 4 0.2232 0.8636 0.8394 1
O O22 4 0.2491 0.2529 0.8335 1
] | 5.687 | 0.582 | 0.7055 | 0.3264 |
MP | H48PtW6C8(NO)24 | data_[H144Pt3W18C24N72O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.1179]
_cell_length_b [13.1179]
_cell_length_c [22.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H48PtW6C8(NO)24]
_chemical_formula_sum '[H144 Pt3 W18 C24 N72 O72]'
_cell_volume [3325.3578]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0128 0.8460 0.1245 1
H H1 18 0.0136 0.3107 0.1961 1
H H2 18 0.0303 0.8615 0.5884 1
H H3 18 0.0394 0.8343 0.2819 1
H H4 18 0.0457 0.2707 0.1254 1
H H5 18 0.0563 0.8804 0.4144 1
H H6 18 0.0578 0.4707 0.9491 1
H H7 18 0.0594 0.2074 0.8057 1
Pt Pt8 3 0.0000 0.0000 0.0000 1
W W9 18 0.0474 0.5620 0.6655 1
C C10 18 0.1018 0.5480 0.8668 1
C C11 6 0.0000 0.0000 0.4150 1
N N12 18 0.0169 0.8349 0.1701 1
N N13 18 0.0318 0.1142 0.4155 1
N N14 18 0.0518 0.2732 0.1716 1
N N15 18 0.0916 0.5484 0.9268 1
O O16 18 0.0217 0.1465 0.9562 1
O O17 18 0.0455 0.2871 0.6125 1
O O18 18 0.0469 0.2775 0.0444 1
O O19 18 0.0526 0.5225 0.3931 1
] | 2.982 | 0.144 | 0.5468 | 0.1224 |
MP | RbSm3F10 | data_[Rb8Sm24F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.0215]
_cell_length_b [12.0215]
_cell_length_c [12.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbSm3F10]
_chemical_formula_sum '[Rb8 Sm24 F80]'
_cell_volume [1737.2856]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Sm Sm1 24 0.0000 0.0000 0.2401 1
F F2 48 0.0000 0.1649 0.3351 1
F F3 32 0.1107 0.1107 0.1107 1
] | 6.906 | 0.0 | 0.7548 | 0.0 |
MP | K4I2O9 | data_[K8I4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.2936]
_cell_length_b [6.2936]
_cell_length_c [15.7148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K4I2O9]
_chemical_formula_sum '[K8 I4 O18]'
_cell_volume [539.0572]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3333 0.6667 0.4089 1
K K1 2 0.0000 0.0000 0.0000 1
K K2 2 0.0000 0.0000 0.2500 1
I I3 4 0.3333 0.6667 0.6575 1
O O4 12 0.1863 0.3727 0.6017 1
O O5 6 0.0673 0.5337 0.7500 1
] | 1.918 | 0.0 | 0.4459 | 0.0 |
MP | Li5Fe3Cu2(PO4)6 | data_[Li5Fe3Cu2P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3261]
_cell_length_b [8.5200]
_cell_length_c [8.7534]
_cell_angle_alpha [61.5975]
_cell_angle_beta [62.1742]
_cell_angle_gamma [62.5633]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Fe3Cu2(PO4)6]
_chemical_formula_sum '[Li5 Fe3 Cu2 P6 O24]'
_cell_volume [459.7358]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2005 0.8536 0.6735 1
Li Li1 1 0.6611 0.1916 0.8539 1
Li Li2 1 0.7525 0.1425 0.3538 1
Li Li3 1 0.8473 0.8418 0.8403 1
Li Li4 1 0.8544 0.6641 0.1868 1
Fe Fe5 1 0.1479 0.1426 0.1423 1
Fe Fe6 1 0.3530 0.3603 0.3523 1
Fe Fe7 1 0.6488 0.6485 0.6566 1
Cu Cu8 1 0.0027 0.0003 0.9937 1
Cu Cu9 1 0.4921 0.5023 0.5037 1
P P10 1 0.0636 0.7488 0.4589 1
P P11 1 0.2539 0.5460 0.9602 1
P P12 1 0.4426 0.0516 0.7563 1
P P13 1 0.5552 0.9618 0.2563 1
P P14 1 0.7538 0.4490 0.0503 1
P P15 1 0.9415 0.2538 0.5336 1
O O16 1 0.0426 0.8084 0.6056 1
O O17 1 0.0616 0.9092 0.2711 1
O O18 1 0.0922 0.7377 0.9531 1
O O19 1 0.1033 0.3340 0.4638 1
O O20 1 0.1872 0.3860 0.9994 1
O O21 1 0.2421 0.0630 0.9112 1
O O22 1 0.2617 0.5891 0.4291 1
O O23 1 0.3348 0.4941 0.1082 1
O O24 1 0.3872 0.0188 0.1926 1
O O25 1 0.4024 0.5769 0.7621 1
O O26 1 0.4324 0.2412 0.5908 1
O O27 1 0.4859 0.8909 0.6929 1
O O28 1 0.5283 0.1045 0.3319 1
O O29 1 0.5746 0.7597 0.4030 1
O O30 1 0.5934 0.0218 0.8264 1
O O31 1 0.6005 0.4173 0.2453 1
O O32 1 0.6925 0.4895 0.8906 1
O O33 1 0.7371 0.4083 0.5707 1
O O34 1 0.7469 0.9509 0.0927 1
O O35 1 0.8204 0.6008 0.0221 1
O O36 1 0.8972 0.6790 0.5095 1
O O37 1 0.9046 0.2444 0.0729 1
O O38 1 0.9441 0.0981 0.7204 1
O O39 1 0.9561 0.1947 0.3849 1
] | 0.133 | 0.085 | 0.0799 | 0.082 |
MP | RbVBP2HO9 | data_[Rb4V4B4P8H4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5387]
_cell_length_b [8.4721]
_cell_length_c [9.8249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbVBP2HO9]
_chemical_formula_sum '[Rb4 V4 B4 P8 H4 O36]'
_cell_volume [775.4100]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1887 0.6012 0.5618 1
V V1 4 0.2084 0.1522 0.4354 1
B B2 4 0.3341 0.5575 0.1956 1
P P3 4 0.0746 0.0646 0.7094 1
P P4 4 0.4216 0.2400 0.2184 1
H H5 4 0.3916 0.5844 0.0022 1
O O6 4 0.0726 0.0131 0.3048 1
O O7 4 0.0873 0.1665 0.5832 1
O O8 4 0.1030 0.1558 0.8485 1
O O9 4 0.1914 0.5738 0.2276 1
O O10 4 0.3098 0.5505 0.0391 1
O O11 4 0.3473 0.1303 0.3038 1
O O12 4 0.3659 0.2200 0.0611 1
O O13 4 0.4123 0.7038 0.2454 1
O O14 4 0.4133 0.0825 0.7624 1
] | 2.085 | 0.0 | 0.4644 | 0.0 |
MP | BaYF5 | data_[Ba6Y6F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5474]
_cell_length_b [8.7635]
_cell_length_c [11.0193]
_cell_angle_alpha [77.9355]
_cell_angle_beta [75.4996]
_cell_angle_gamma [68.9462]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaYF5]
_chemical_formula_sum '[Ba6 Y6 F30]'
_cell_volume [652.7738]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2249 0.2022 0.5601 1
Ba Ba1 2 0.2597 0.8615 0.9299 1
Ba Ba2 2 0.2912 0.4953 0.2228 1
Y Y3 2 0.2284 0.3455 0.9161 1
Y Y4 2 0.2573 0.6645 0.5730 1
Y Y5 2 0.2836 0.9787 0.2589 1
F F6 2 0.0021 0.2610 0.8844 1
F F7 2 0.0108 0.5613 0.5999 1
F F8 2 0.0112 0.1155 0.3865 1
F F9 2 0.0351 0.4163 0.1096 1
F F10 2 0.0689 0.0145 0.1422 1
F F11 2 0.1643 0.7574 0.3709 1
F F12 2 0.3200 0.4349 0.7141 1
F F13 2 0.3233 0.7430 0.7251 1
F F14 2 0.3413 0.5254 0.9609 1
F F15 2 0.3519 0.1800 0.3108 1
F F16 2 0.3585 0.1417 0.0687 1
F F17 2 0.3744 0.8833 0.4598 1
F F18 2 0.3749 0.1090 0.7856 1
F F19 2 0.3955 0.4379 0.4564 1
F F20 2 0.4181 0.7590 0.1389 1
] | 6.965 | 0.036 | 0.757 | 0.042 |
MP | K3Co(CN)6 | data_[K24Co8C48N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.4311]
_cell_length_b [8.3985]
_cell_length_c [26.7702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K3Co(CN)6]
_chemical_formula_sum '[K24 Co8 C48 N48]'
_cell_volume [2345.2145]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2227 0.4961 0.6275 1
K K1 8 0.2406 0.2539 0.8746 1
K K2 4 0.0000 0.2484 0.2500 1
K K3 4 0.0000 0.5000 0.0000 1
Co Co4 4 0.0000 0.0000 0.0000 1
Co Co5 4 0.0000 0.2493 0.7500 1
C C6 8 0.0483 0.0906 0.7962 1
C C7 8 0.0486 0.4086 0.7960 1
C C8 8 0.0504 0.1573 0.0468 1
C C9 8 0.0514 0.1551 0.5465 1
C C10 8 0.1642 0.0006 0.9718 1
C C11 8 0.1651 0.2491 0.7225 1
N N12 8 0.0814 0.0044 0.3258 1
N N13 8 0.0816 0.4957 0.3254 1
N N14 8 0.0830 0.2534 0.0761 1
N N15 8 0.0833 0.2500 0.5764 1
N N16 8 0.2331 0.2499 0.2037 1
N N17 8 0.2350 0.4987 0.4522 1
] | 3.968 | 0.073 | 0.6158 | 0.0729 |
MP | LaCu(WO4)2 | data_[La2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3364]
_cell_length_b [7.5537]
_cell_length_c [7.7337]
_cell_angle_alpha [114.5060]
_cell_angle_beta [115.5535]
_cell_angle_gamma [91.5296]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaCu(WO4)2]
_chemical_formula_sum '[La2 Cu2 W4 O16]'
_cell_volume [340.6101]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1847 0.2848 0.4623 1
Cu Cu1 2 0.2220 0.6764 0.9559 1
W W2 2 0.2720 0.2965 0.0378 1
W W3 2 0.3548 0.8997 0.7135 1
O O4 2 0.0522 0.3094 0.0949 1
O O5 2 0.1459 0.9958 0.8039 1
O O6 2 0.1763 0.6457 0.5533 1
O O7 2 0.2016 0.3677 0.8198 1
O O8 2 0.2969 0.9947 0.5236 1
O O9 2 0.3865 0.1683 0.2548 1
O O10 2 0.4633 0.5306 0.2671 1
O O11 2 0.4761 0.8256 0.0033 1
] | 1.439 | 0.022 | 0.3851 | 0.0285 |
MP | Fe6O5F7 | data_[Fe12O10F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1863]
_cell_length_b [6.6901]
_cell_length_c [7.4048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe6O5F7]
_chemical_formula_sum '[Fe12 O10 F14]'
_cell_volume [420.8976]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0196 0.0000 0.5160 1
Fe Fe1 2 0.1619 0.5000 0.6680 1
Fe Fe2 2 0.1713 0.5000 0.1622 1
Fe Fe3 2 0.3043 0.0000 0.8358 1
Fe Fe4 2 0.3550 0.0000 0.3162 1
Fe Fe5 2 0.4917 0.5000 0.9995 1
O O6 4 0.1642 0.1976 0.6670 1
O O7 2 0.0709 0.5000 0.3743 1
O O8 2 0.2220 0.0000 0.0432 1
O O9 2 0.2756 0.5000 0.9596 1
F F10 4 0.3500 0.3008 0.3497 1
F F11 4 0.4861 0.1961 0.9855 1
F F12 2 0.1000 0.0000 0.2970 1
F F13 2 0.4009 0.5000 0.6990 1
F F14 2 0.4263 0.0000 0.6248 1
] | 1.416 | 0.107 | 0.3819 | 0.0978 |
MP | Na4MgV10(H11O13)4 | data_[Na4Mg1V10H44O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0661]
_cell_length_b [11.4547]
_cell_length_c [11.8386]
_cell_angle_alpha [105.2718]
_cell_angle_beta [96.5949]
_cell_angle_gamma [100.7987]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4MgV10(H11O13)4]
_chemical_formula_sum '[Na4 Mg1 V10 H44 O52]'
_cell_volume [1147.4040]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2864 0.4054 0.7051 1
Na Na1 1 0.5000 0.5000 0.0000 1
Na Na2 1 0.5000 0.5000 0.5000 1
Mg Mg3 1 0.5000 0.0000 0.5000 1
V V4 2 0.0308 0.9736 0.2267 1
V V5 2 0.0387 0.7648 0.9986 1
V V6 2 0.1681 0.2572 0.2456 1
V V7 2 0.1841 0.0521 0.0208 1
V V8 2 0.1864 0.8415 0.7914 1
H H9 2 0.0111 0.4087 0.8157 1
H H10 2 0.0445 0.5380 0.7904 1
H H11 2 0.0570 0.1800 0.5879 1
H H12 2 0.1236 0.1915 0.4721 1
H H13 2 0.2069 0.5428 0.5317 1
H H14 2 0.2393 0.4649 0.1201 1
H H15 2 0.2455 0.5958 0.1029 1
H H16 2 0.2533 0.9959 0.6292 1
H H17 2 0.2537 0.8448 0.3435 1
H H18 2 0.2540 0.2582 0.8806 1
H H19 2 0.2587 0.1005 0.5675 1
H H20 2 0.3103 0.6333 0.6463 1
H H21 2 0.3501 0.6651 0.8874 1
H H22 2 0.3588 0.1252 0.3687 1
H H23 2 0.3648 0.8645 0.1010 1
H H24 2 0.3986 0.8575 0.2798 1
H H25 2 0.4120 0.6004 0.2903 1
H H26 2 0.4173 0.2611 0.8517 1
H H27 2 0.4596 0.0807 0.8743 1
H H28 2 0.4648 0.8453 0.6412 1
H H29 2 0.4724 0.7121 0.4038 1
H H30 2 0.4840 0.3206 0.1377 1
O O31 2 0.0036 0.9128 0.9042 1
O O32 2 0.0142 0.7289 0.7030 1
O O33 2 0.0572 0.8805 0.3088 1
O O34 2 0.0625 0.4538 0.7656 1
O O35 2 0.0690 0.6722 0.0807 1
O O36 2 0.1094 0.1490 0.9198 1
O O37 2 0.1104 0.6467 0.4482 1
O O38 2 0.1135 0.3312 0.1238 1
O O39 2 0.1310 0.9650 0.7258 1
O O40 2 0.1509 0.2079 0.5583 1
O O41 2 0.1708 0.9308 0.1073 1
O O42 2 0.1727 0.1195 0.3070 1
O O43 2 0.1906 0.7559 0.9074 1
O O44 2 0.2919 0.5478 0.5933 1
O O45 2 0.2953 0.1795 0.1316 1
O O46 2 0.2967 0.3673 0.3432 1
O O47 2 0.3028 0.9919 0.9264 1
O O48 2 0.3118 0.5419 0.1208 1
O O49 2 0.3123 0.0343 0.5776 1
O O50 2 0.3242 0.8021 0.7197 1
O O51 2 0.3381 0.3095 0.8563 1
O O52 2 0.3641 0.8500 0.3552 1
O O53 2 0.4285 0.6176 0.8677 1
O O54 2 0.4608 0.8587 0.1442 1
O O55 2 0.4629 0.1293 0.4092 1
O O56 2 0.4853 0.6284 0.3653 1
] | 1.042 | 0.056 | 0.3224 | 0.0594 |
MP | Fe23O25 | data_[Fe23O25]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8175]
_cell_length_b [6.8520]
_cell_length_c [12.0689]
_cell_angle_alpha [87.1163]
_cell_angle_beta [73.6829]
_cell_angle_gamma [72.7754]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe23O25]
_chemical_formula_sum '[Fe23 O25]'
_cell_volume [516.4687]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0385 0.9141 0.8742 1
Fe Fe1 2 0.1190 0.6835 0.6401 1
Fe Fe2 2 0.1548 0.1056 0.5251 1
Fe Fe3 2 0.1965 0.5042 0.3918 1
Fe Fe4 2 0.2296 0.8974 0.2772 1
Fe Fe5 2 0.2646 0.3127 0.1614 1
Fe Fe6 2 0.3088 0.7042 0.0453 1
Fe Fe7 2 0.3533 0.0996 0.9171 1
Fe Fe8 2 0.3811 0.4935 0.7986 1
Fe Fe9 2 0.4367 0.9123 0.6813 1
Fe Fe10 2 0.4799 0.3010 0.5617 1
Fe Fe11 1 0.0000 0.5000 0.0000 1
O O12 2 0.0121 0.2006 0.9572 1
O O13 2 0.0648 0.6054 0.8214 1
O O14 2 0.1194 0.9722 0.6962 1
O O15 2 0.1567 0.4034 0.5626 1
O O16 2 0.1875 0.8040 0.4606 1
O O17 2 0.2367 0.1864 0.3379 1
O O18 2 0.2947 0.5944 0.2215 1
O O19 2 0.3106 0.0009 0.0989 1
O O20 2 0.3499 0.4046 0.9694 1
O O21 2 0.3922 0.7911 0.8464 1
O O22 2 0.4274 0.1951 0.7378 1
O O23 2 0.4566 0.6075 0.6307 1
O O24 1 0.5000 0.0000 0.5000 1
] | 1.277 | 0.05 | 0.3612 | 0.0544 |
MP | Y2ZrWO8 | data_[Y4Zr2W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2951]
_cell_length_b [5.2951]
_cell_length_c [11.0471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Y2ZrWO8]
_chemical_formula_sum '[Y4 Zr2 W2 O16]'
_cell_volume [309.7364]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Y Y1 2 0.0000 0.5000 0.7500 1
Zr Zr2 2 0.0000 0.5000 0.2500 1
W W3 2 0.0000 0.0000 0.5000 1
O O4 8 0.1844 0.2278 0.5904 1
O O5 8 0.1912 0.7669 0.1538 1
] | 3.278 | 0.058 | 0.5694 | 0.061 |
MP | Li2V3CoO8 | data_[Li24V36Co12O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [11.8886]
_cell_length_b [11.8886]
_cell_length_c [14.5736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li2V3CoO8]
_chemical_formula_sum '[Li24 V36 Co12 O96]'
_cell_volume [1783.8595]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0025 0.5009 0.7500 1
Li Li1 9 0.0848 0.6677 0.5423 1
Li Li2 3 0.0000 0.0000 0.3736 1
Li Li3 3 0.0000 0.0000 0.7533 1
V V4 9 0.0001 0.4993 0.3789 1
V V5 9 0.0008 0.2493 0.8744 1
V V6 9 0.0803 0.9135 0.5423 1
V V7 9 0.1702 0.0843 0.2091 1
Co Co8 9 0.0007 0.5007 0.0003 1
Co Co9 3 0.0000 0.0000 0.0002 1
O O10 9 0.0066 0.4932 0.1364 1
O O11 9 0.0155 0.2529 0.6208 1
O O12 9 0.0171 0.7695 0.6277 1
O O13 9 0.0767 0.9208 0.2793 1
O O14 9 0.0800 0.1850 0.7889 1
O O15 9 0.0917 0.4109 0.7958 1
O O16 9 0.1096 0.6852 0.7897 1
O O17 9 0.1536 0.3406 0.9472 1
O O18 9 0.1586 0.0828 0.4771 1
O O19 9 0.1829 0.0787 0.9607 1
O O20 3 0.0000 0.0000 0.1368 1
O O21 3 0.0000 0.0000 0.6162 1
] | 1.518 | 0.099 | 0.3961 | 0.0922 |
MP | B2CN2 | data_[B12C6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.5766]
_cell_length_b [2.5766]
_cell_length_c [31.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [B2CN2]
_chemical_formula_sum '[B12 C6 N12]'
_cell_volume [180.6228]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 3 0.0000 0.0000 0.2009 1
B B1 3 0.0000 0.0000 0.4007 1
B B2 3 0.0000 0.0000 0.6008 1
B B3 3 0.0000 0.0000 0.8007 1
C C4 3 0.0000 0.0000 0.9516 1
C C5 3 0.0000 0.0000 0.9964 1
N N6 3 0.0000 0.0000 0.1495 1
N N7 3 0.0000 0.0000 0.3503 1
N N8 3 0.0000 0.0000 0.5498 1
N N9 3 0.0000 0.0000 0.7495 1
] | 1.015 | 0.467 | 0.3176 | 0.2827 |
MP | BaCu(SeO3)2 | data_[Ba4Cu4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4153]
_cell_length_b [13.4344]
_cell_length_c [9.0283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCu(SeO3)2]
_chemical_formula_sum '[Ba4 Cu4 Se8 O24]'
_cell_volume [656.8146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2699 0.2013 0.3091 1
Cu Cu1 4 0.2742 0.6329 0.9004 1
Se Se2 4 0.1879 0.0088 0.7091 1
Se Se3 4 0.2356 0.6380 0.5351 1
O O4 4 0.0555 0.1598 0.0283 1
O O5 4 0.1302 0.5046 0.8276 1
O O6 4 0.2206 0.6957 0.7086 1
O O7 4 0.2801 0.1154 0.6239 1
O O8 4 0.2934 0.5938 0.1087 1
O O9 4 0.4171 0.7292 0.4508 1
] | 0.705 | 0.021 | 0.2554 | 0.0275 |
MP | HoMoO4F | data_[Ho4Mo4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2519]
_cell_length_b [12.4047]
_cell_length_c [6.7074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoMoO4F]
_chemical_formula_sum '[Ho4 Mo4 O16 F4]'
_cell_volume [401.5333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.3608 0.5510 0.6997 1
Mo Mo1 4 0.0792 0.6434 0.1305 1
O O2 4 0.0029 0.5687 0.3382 1
O O3 4 0.1928 0.7219 0.7047 1
O O4 4 0.2392 0.1526 0.5939 1
O O5 4 0.3100 0.5651 0.0379 1
F F6 4 0.4563 0.0976 0.0363 1
] | 3.744 | 0.002 | 0.6016 | 0.0042 |
MP | Cs3Ti3Te11 | data_[Cs12Ti12Te44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1345]
_cell_length_b [16.1174]
_cell_length_c [18.7142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3Ti3Te11]
_chemical_formula_sum '[Cs12 Ti12 Te44]'
_cell_volume [2717.0904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0709 0.6109 0.1211 1
Cs Cs1 4 0.2883 0.1215 0.0613 1
Cs Cs2 4 0.4319 0.5284 0.8492 1
Ti Ti3 4 0.0453 0.6902 0.8213 1
Ti Ti4 4 0.3419 0.7165 0.0181 1
Ti Ti5 4 0.3468 0.2028 0.8217 1
Te Te6 4 0.0681 0.7056 0.4525 1
Te Te7 4 0.0799 0.6565 0.6880 1
Te Te8 4 0.1436 0.1659 0.2647 1
Te Te9 4 0.1473 0.0758 0.8106 1
Te Te10 4 0.1624 0.1672 0.6365 1
Te Te11 4 0.2164 0.5700 0.9500 1
Te Te12 4 0.3061 0.7199 0.3668 1
Te Te13 4 0.3676 0.1959 0.4493 1
Te Te14 4 0.3956 0.0429 0.7818 1
Te Te15 4 0.4170 0.6148 0.5232 1
Te Te16 4 0.4491 0.7138 0.1886 1
] | 0.079 | 0.0 | 0.0537 | 0.0 |
MP | KAuF4 | data_[K4Au4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1931]
_cell_length_b [6.1931]
_cell_length_c [11.5683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KAuF4]
_chemical_formula_sum '[K4 Au4 F16]'
_cell_volume [443.7007]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1
Au Au1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1602 0.3398 0.3807 1
] | 2.075 | 0.0 | 0.4633 | 0.0 |
MP | BaY2F8 | data_[Ba2Y4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.4261]
_cell_length_b [5.4261]
_cell_length_c [13.5654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [BaY2F8]
_chemical_formula_sum '[Ba2 Y4 F16]'
_cell_volume [399.4035]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Y Y1 4 0.0000 0.0000 0.3139 1
F F2 8 0.1795 0.7737 0.5818 1
F F3 8 0.1966 0.2151 0.1931 1
] | 6.684 | 0.076 | 0.7465 | 0.0752 |
MP | Lu3AlO6 | data_[Lu18Al6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.0627]
_cell_length_b [9.0627]
_cell_length_c [10.5197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Lu3AlO6]
_chemical_formula_sum '[Lu18 Al6 O36]'
_cell_volume [748.2559]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 18 0.0416 0.2673 0.7048 1
Al Al1 3 0.0000 0.0000 0.0000 1
Al Al2 3 0.0000 0.0000 0.5000 1
O O3 18 0.0266 0.1995 0.9032 1
O O4 18 0.0275 0.1822 0.3872 1
] | 4.582 | 0.027 | 0.6513 | 0.0335 |
MP | NbOF3 | data_[Nb4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [5.6685]
_cell_length_b [5.6685]
_cell_length_c [9.7816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [NbOF3]
_chemical_formula_sum '[Nb4 O4 F12]'
_cell_volume [314.2986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0852 0.6068 0.7497 1
O O1 4 0.1725 0.4260 0.3402 1
F F2 4 0.0688 0.1897 0.0935 1
F F3 4 0.0719 0.3449 0.6305 1
F F4 4 0.2978 0.4372 0.8774 1
] | 3.913 | 0.087 | 0.6124 | 0.0835 |
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