Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | MoF3 | data_[Mo1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1995]
_cell_length_b [4.1995]
_cell_length_c [4.1995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MoF3]
_chemical_formula_sum '[Mo1 F3]'
_cell_volume [74.0610]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0000 1
F F1 3 0.0000 0.0000 0.5000 1
] | 2.958 | 0.5449 |
MP | LiV2CoO6 | data_[Li1V2Co1O6]
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 [P1]
_cell_length_a [5.0132]
_cell_length_b [5.0683]
_cell_length_c [5.3186]
_cell_angle_alpha [116.7544]
_cell_angle_beta [90.5855]
_cell_angle_gamma [118.8258]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV2CoO6]
_chemical_formula_sum '[Li1 V2 Co1 O6]'
_cell_volume [101.1579]
_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 0.2743 0.5714 0.8572 1
V V1 1 0.0263 0.0390 0.0187 1
V V2 1 0.5018 0.0268 0.5135 1
Co Co3 1 0.8023 0.5876 0.3828 1
O O4 1 0.1076 0.8394 0.1986 1
O O5 1 0.2144 0.8366 0.7070 1
O O6 1 0.3661 0.4701 0.2067 1
O O7 1 0.6018 0.4593 0.7011 1
O O8 1 0.7474 0.1021 0.2090 1
O O9 1 0.8588 0.0692 0.7069 1
] | 0.895 | 0.2951 |
MP | Ba2GeSe4 | data_[Ba4Ge2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2188]
_cell_length_b [7.1800]
_cell_length_c [9.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2GeSe4]
_chemical_formula_sum '[Ba4 Ge2 Se8]'
_cell_volume [455.3213]
_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 0.2212 0.2500 0.5497 1
Ba Ba1 2 0.2740 0.2500 0.0707 1
Ge Ge2 2 0.2119 0.7500 0.2929 1
Se Se3 4 0.0039 0.5086 0.7682 1
Se Se4 2 0.3736 0.7500 0.5611 1
Se Se5 2 0.4119 0.7500 0.1307 1
] | 1.412 | 0.3813 |
MP | Cs2TiI6 | data_[Cs8Ti4I24]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8608]
_cell_length_b [11.8608]
_cell_length_c [11.8608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TiI6]
_chemical_formula_sum '[Cs8 Ti4 I24]'
_cell_volume [1668.5605]
_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 8 0.2500 0.2500 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
I I2 24 0.0000 0.0000 0.2342 1
] | 0.864 | 0.289 |
MP | BaPSe3 | data_[Ba4P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1698]
_cell_length_b [8.1252]
_cell_length_c [12.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaPSe3]
_chemical_formula_sum '[Ba4 P4 Se12]'
_cell_volume [607.6301]
_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 0.2922 0.0974 0.7518 1
P P1 4 0.3918 0.6080 0.9395 1
Se Se2 4 0.1706 0.5138 0.7427 1
Se Se3 4 0.2182 0.7000 0.0287 1
Se Se4 4 0.3664 0.2061 0.0413 1
] | 2.165 | 0.4728 |
MP | NdTiCrO5 | data_[Nd4Ti4Cr4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.4644]
_cell_length_b [8.8548]
_cell_length_c [5.9394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [NdTiCrO5]
_chemical_formula_sum '[Nd4 Ti4 Cr4 O20]'
_cell_volume [392.5731]
_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
[
Nd Nd0 4 0.1336 0.1708 0.0000 1
Ti Ti1 4 0.0000 0.5000 0.2520 1
Cr Cr2 4 0.0997 0.8547 0.5000 1
O O3 8 0.1058 0.7038 0.2477 1
O O4 4 0.0000 0.0000 0.2755 1
O O5 4 0.1565 0.4286 0.5000 1
O O6 4 0.1613 0.4456 0.0000 1
] | 1.325 | 0.3685 |
MP | TiH19C6N3Cl2 | data_[Ti4H76C24N12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9881]
_cell_length_b [12.8275]
_cell_length_c [14.6005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiH19C6N3Cl2]
_chemical_formula_sum '[Ti4 H76 C24 N12 Cl8]'
_cell_volume [1671.1078]
_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
[
Ti Ti0 4 0.2786 0.2176 0.2402 1
H H1 4 0.0029 0.0621 0.4236 1
H H2 4 0.0036 0.2245 0.1408 1
H H3 4 0.0172 0.6845 0.1354 1
H H4 4 0.0248 0.5649 0.1989 1
H H5 4 0.0391 0.5923 0.3921 1
H H6 4 0.0517 0.1771 0.0338 1
H H7 4 0.1664 0.5322 0.6067 1
H H8 4 0.2100 0.5410 0.8070 1
H H9 4 0.2247 0.5355 0.9298 1
H H10 4 0.2364 0.1506 0.4190 1
H H11 4 0.2624 0.0507 0.0349 1
H H12 4 0.3279 0.7250 0.2791 1
H H13 4 0.3549 0.0068 0.1439 1
H H14 4 0.3570 0.5876 0.2662 1
H H15 4 0.3581 0.7403 0.6233 1
H H16 4 0.3783 0.0056 0.3716 1
H H17 4 0.3917 0.6256 0.0993 1
H H18 4 0.4694 0.6608 0.3539 1
H H19 4 0.4747 0.2234 0.4224 1
C C20 4 0.0291 0.1059 0.3625 1
C C21 4 0.0442 0.1554 0.1065 1
C C22 4 0.2472 0.0328 0.1073 1
C C23 4 0.2560 0.0042 0.3678 1
C C24 4 0.4138 0.6628 0.2829 1
C C25 4 0.4460 0.6990 0.1249 1
N N26 4 0.1893 0.1223 0.1516 1
N N27 4 0.1935 0.1109 0.3604 1
N N28 4 0.4800 0.1851 0.2821 1
Cl Cl29 4 0.1620 0.1566 0.8222 1
Cl Cl30 4 0.3272 0.1573 0.6273 1
] | 2.462 | 0.502 |
MP | Nd3U2O10 | data_[Nd6U4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0022]
_cell_length_b [5.4937]
_cell_length_c [8.5183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.5292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3U2O10]
_chemical_formula_sum '[Nd6 U4 O20]'
_cell_volume [413.9121]
_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
[
Nd Nd0 4 0.1004 0.5000 0.9026 1
Nd Nd1 2 0.0000 0.0000 0.5000 1
U U2 4 0.1922 0.0000 0.2910 1
O O3 8 0.1074 0.2453 0.3894 1
O O4 8 0.2079 0.2625 0.7865 1
O O5 4 0.0000 0.2256 0.0000 1
] | 0.173 | 0.0972 |
MP | Li2Mn3SbO8 | data_[Li4Mn6Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2074]
_cell_length_b [6.1663]
_cell_length_c [6.2555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Mn3SbO8]
_chemical_formula_sum '[Li4 Mn6 Sb2 O16]'
_cell_volume [320.9839]
_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 0.1286 0.0000 0.3956 1
Mn Mn1 4 0.2500 0.2500 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
Sb Sb3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0133 0.2736 0.7528 1
O O5 4 0.2317 0.5000 0.1865 1
O O6 4 0.2364 0.5000 0.7314 1
] | 0.755 | 0.2664 |
MP | Li4Sn(PO3)6 | data_[Li16Sn4P24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
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 [12.4225]
_cell_length_b [8.1029]
_cell_length_c [14.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4Sn(PO3)6]
_chemical_formula_sum '[Li16 Sn4 P24 O72]'
_cell_volume [1455.8618]
_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 0.1691 0.4021 0.9488 1
Li Li1 8 0.1767 0.1441 0.4306 1
Sn Sn2 4 0.0000 0.3712 0.2500 1
P P3 8 0.0767 0.3067 0.6021 1
P P4 8 0.0926 0.0511 0.1083 1
P P5 8 0.2175 0.1483 0.7430 1
O O6 8 0.0053 0.1773 0.1206 1
O O7 8 0.0190 0.4182 0.8955 1
O O8 8 0.0297 0.1215 0.5869 1
O O9 8 0.1318 0.2934 0.7076 1
O O10 8 0.1497 0.0170 0.2104 1
O O11 8 0.1622 0.3410 0.5358 1
O O12 8 0.1745 0.0738 0.0382 1
O O13 8 0.1864 0.3371 0.3159 1
O O14 8 0.2313 0.1459 0.8452 1
] | 4.259 | 0.6332 |
MP | CoCl2 | data_[Co3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5248]
_cell_length_b [3.5248]
_cell_length_c [18.2447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CoCl2]
_chemical_formula_sum '[Co3 Cl6]'
_cell_volume [196.3102]
_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
[
Co Co0 3 0.0000 0.0000 0.0000 1
Cl Cl1 6 0.0000 0.0000 0.2602 1
] | 0.084 | 0.0563 |
MP | RbSi2H18C6N | data_[Rb4Si8H72C24N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
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 [P2_1/c]
_cell_length_a [10.7064]
_cell_length_b [9.1242]
_cell_length_c [13.1319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSi2H18C6N]
_chemical_formula_sum '[Rb4 Si8 H72 C24 N4]'
_cell_volume [1262.7281]
_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 0.4301 0.0556 0.1297 1
Si Si1 4 0.2136 0.0549 0.8678 1
Si Si2 4 0.2915 0.7456 0.9483 1
H H3 4 0.0064 0.0338 0.1225 1
H H4 4 0.0085 0.5851 0.7301 1
H H5 4 0.0412 0.5995 0.2626 1
H H6 4 0.0548 0.7008 0.9135 1
H H7 4 0.1098 0.7415 0.0457 1
H H8 4 0.1328 0.1963 0.4086 1
H H9 4 0.1351 0.5646 0.9965 1
H H10 4 0.1570 0.1935 0.0208 1
H H11 4 0.2138 0.2240 0.7162 1
H H12 4 0.2603 0.6691 0.7608 1
H H13 4 0.2816 0.0528 0.6917 1
H H14 4 0.2880 0.2211 0.4775 1
H H15 4 0.2974 0.5135 0.8430 1
H H16 4 0.3719 0.1826 0.7767 1
H H17 4 0.3925 0.7133 0.1360 1
H H18 4 0.4123 0.5536 0.0641 1
H H19 4 0.4202 0.6360 0.8232 1
H H20 4 0.4886 0.2070 0.4433 1
C C21 4 0.0445 0.5043 0.3145 1
C C22 4 0.1333 0.6826 0.9784 1
C C23 4 0.1971 0.2220 0.9517 1
C C24 4 0.2765 0.1354 0.7519 1
C C25 4 0.3199 0.6297 0.8325 1
C C26 4 0.4136 0.6742 0.0614 1
N N27 4 0.3125 0.5727 0.4321 1
] | 3.24 | 0.5666 |
MP | Al3FeSiBO9 | data_[Al12Fe4Si4B4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2376]
_cell_length_b [5.8335]
_cell_length_c [10.4613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al3FeSiBO9]
_chemical_formula_sum '[Al12 Fe4 Si4 B4 O36]'
_cell_volume [685.7920]
_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
[
Al Al0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0520 0.2500 0.2733 1
Fe Fe3 4 0.2187 0.7500 0.9064 1
Si Si4 4 0.2363 0.2500 0.0650 1
B B5 4 0.0001 0.2500 0.7490 1
O O6 8 0.0010 0.0458 0.6810 1
O O7 8 0.1695 0.0245 0.0061 1
O O8 4 0.0042 0.7500 0.1216 1
O O9 4 0.0192 0.7500 0.8825 1
O O10 4 0.0958 0.2500 0.4528 1
O O11 4 0.1218 0.7500 0.5259 1
O O12 4 0.2083 0.2500 0.2219 1
] | 3.905 | 0.6119 |
MP | KVNiOF6 | data_[K4V4Ni4O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5628]
_cell_length_b [7.6056]
_cell_length_c [10.6278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KVNiOF6]
_chemical_formula_sum '[K4 V4 Ni4 O4 F24]'
_cell_volume [611.3098]
_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 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
O O3 4 0.0000 0.2500 0.1699 1
F F4 16 0.1851 0.0596 0.6207 1
F F5 4 0.0000 0.2500 0.4427 1
F F6 4 0.0000 0.2500 0.8189 1
] | 0.143 | 0.0844 |
MP | SiO2 | data_[Si24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [20.5410]
_cell_length_b [7.2095]
_cell_length_c [9.8516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1458.9398]
_cell_formula_units_Z [24]
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
[
Si Si0 8 0.0737 0.2411 0.1461 1
Si Si1 8 0.1310 0.1185 0.8880 1
Si Si2 8 0.1885 0.4824 0.8386 1
O O3 8 0.0773 0.2347 0.9790 1
O O4 8 0.0938 0.0355 0.2065 1
O O5 8 0.1243 0.3963 0.2013 1
O O6 8 0.1747 0.2631 0.8021 1
O O7 4 0.0000 0.2922 0.1921 1
O O8 4 0.1745 0.0000 0.0000 1
O O9 4 0.2050 0.5000 0.0000 1
O O10 4 0.2500 0.4456 0.2500 1
] | 5.901 | 0.7149 |
MP | Cs2SnAs2 | data_[Cs8Sn4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.9089]
_cell_length_b [14.9305]
_cell_length_c [7.0853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2SnAs2]
_chemical_formula_sum '[Cs8 Sn4 As8]'
_cell_volume [836.6576]
_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 8 0.1640 0.8548 0.5000 1
Sn Sn1 4 0.0000 0.5000 0.2500 1
As As2 8 0.1726 0.5990 0.5000 1
] | 0.767 | 0.269 |
MP | NaAl3(PO7)2 | data_[Na4Al12P8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [7.1665]
_cell_length_b [7.1665]
_cell_length_c [19.3923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [NaAl3(PO7)2]
_chemical_formula_sum '[Na4 Al12 P8 O56]'
_cell_volume [995.9635]
_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 4 0.1163 0.8837 0.7500 1
Al Al1 8 0.0961 0.6042 0.9854 1
Al Al2 4 0.1140 0.1140 0.0000 1
P P3 8 0.1326 0.6366 0.5961 1
O O4 8 0.0016 0.1939 0.0838 1
O O5 8 0.0250 0.1998 0.7913 1
O O6 8 0.0396 0.5744 0.8058 1
O O7 8 0.1001 0.3638 0.4240 1
O O8 8 0.1022 0.8555 0.0172 1
O O9 8 0.1324 0.3526 0.9640 1
O O10 8 0.1693 0.1957 0.6785 1
] | 0.0 | 0.0 |
MP | Li4Ti2V3Ni3O16 | data_[Li4Ti2V3Ni3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8640]
_cell_length_b [5.8926]
_cell_length_c [9.6086]
_cell_angle_alpha [90.5035]
_cell_angle_beta [90.0382]
_cell_angle_gamma [119.7460]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti2V3Ni3O16]
_chemical_formula_sum '[Li4 Ti2 V3 Ni3 O16]'
_cell_volume [288.2514]
_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 0.0056 0.0017 0.0113 1
Li Li1 1 0.3412 0.6828 0.1040 1
Li Li2 1 0.6604 0.3369 0.5955 1
Li Li3 1 0.9979 0.9955 0.5020 1
Ti Ti4 1 0.3348 0.6644 0.4897 1
Ti Ti5 1 0.6404 0.2872 0.0100 1
V V6 1 0.1676 0.8114 0.7731 1
V V7 1 0.6606 0.8128 0.7875 1
V V8 1 0.8229 0.6391 0.2651 1
Ni Ni9 1 0.1695 0.3362 0.7943 1
Ni Ni10 1 0.3386 0.1688 0.2918 1
Ni Ni11 1 0.8304 0.1685 0.2920 1
O O12 1 0.0057 0.9868 0.6948 1
O O13 1 0.0325 0.5314 0.6647 1
O O14 1 0.1632 0.8199 0.4050 1
O O15 1 0.1698 0.3378 0.4137 1
O O16 1 0.3312 0.6928 0.8974 1
O O17 1 0.3345 0.1621 0.9070 1
O O18 1 0.4685 0.9708 0.6693 1
O O19 1 0.4991 0.5454 0.6655 1
O O20 1 0.5246 0.0484 0.1497 1
O O21 1 0.5352 0.5043 0.1550 1
O O22 1 0.6576 0.8229 0.4055 1
O O23 1 0.6877 0.3760 0.3937 1
O O24 1 0.8183 0.1474 0.9021 1
O O25 1 0.8438 0.6734 0.8958 1
O O26 1 0.9715 0.5025 0.1560 1
O O27 1 0.9865 0.9729 0.2004 1
] | 1.357 | 0.3733 |
MP | Rb2GeSe3 | data_[Rb8Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3465]
_cell_length_b [7.2613]
_cell_length_c [10.3697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2GeSe3]
_chemical_formula_sum '[Rb8 Ge4 Se12]'
_cell_volume [884.4324]
_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 0.0891 0.5000 0.3758 1
Rb Rb1 4 0.1870 0.0000 0.8211 1
Ge Ge2 4 0.1190 0.0000 0.1823 1
Se Se3 4 0.0000 0.2501 0.0000 1
Se Se4 4 0.1127 0.0000 0.4020 1
Se Se5 4 0.2028 0.5000 0.7765 1
] | 1.497 | 0.3932 |
MP | MgTi4MnZnNiO12 | data_[Mg1Ti4Mn1Zn1Ni1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1264]
_cell_length_b [5.5628]
_cell_length_c [8.8818]
_cell_angle_alpha [105.3182]
_cell_angle_beta [90.0310]
_cell_angle_gamma [117.4118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTi4MnZnNiO12]
_chemical_formula_sum '[Mg1 Ti4 Mn1 Zn1 Ni1 O12]'
_cell_volume [214.6417]
_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 0.5322 0.0625 0.1799 1
Ti Ti1 1 0.2208 0.4330 0.0734 1
Ti Ti2 1 0.2818 0.5654 0.4237 1
Ti Ti3 1 0.7137 0.4352 0.5711 1
Ti Ti4 1 0.7848 0.5674 0.9319 1
Mn Mn5 1 0.4616 0.9244 0.8191 1
Zn Zn6 1 0.0403 0.0811 0.6778 1
Ni Ni7 1 0.9743 0.9465 0.3251 1
O O8 1 0.0365 0.7339 0.4716 1
O O9 1 0.0653 0.7401 0.1146 1
O O10 1 0.4336 0.2564 0.3868 1
O O11 1 0.4644 0.2631 0.0277 1
O O12 1 0.4928 0.2647 0.7184 1
O O13 1 0.5086 0.7381 0.2807 1
O O14 1 0.5408 0.7378 0.9815 1
O O15 1 0.5611 0.7319 0.6060 1
O O16 1 0.9436 0.2677 0.8887 1
O O17 1 0.9575 0.2589 0.5234 1
O O18 1 0.9928 0.7332 0.7809 1
O O19 1 0.9933 0.2588 0.2180 1
] | 2.345 | 0.4909 |
MP | Ti(NCl)3 | data_[Ti2N6Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8831]
_cell_length_b [7.0586]
_cell_length_c [7.8546]
_cell_angle_alpha [89.8755]
_cell_angle_beta [83.1400]
_cell_angle_gamma [78.6190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti(NCl)3]
_chemical_formula_sum '[Ti2 N6 Cl6]'
_cell_volume [317.3912]
_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
[
Ti Ti0 2 0.2804 0.0656 0.8701 1
N N1 2 0.2026 0.3641 0.3174 1
N N2 2 0.2952 0.2438 0.2212 1
N N3 2 0.3932 0.1138 0.1174 1
Cl Cl4 2 0.1051 0.7802 0.0340 1
Cl Cl5 2 0.2373 0.9174 0.6305 1
Cl Cl6 2 0.3773 0.3288 0.7590 1
] | 2.318 | 0.4882 |
MP | Sr2La2MgMnO8 | data_[Sr4La4Mg2Mn2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.5038]
_cell_length_b [5.5063]
_cell_length_c [12.6142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Sr2La2MgMnO8]
_chemical_formula_sum '[Sr4 La4 Mg2 Mn2 O16]'
_cell_volume [382.2769]
_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 1 0.0000 0.0000 0.3586 1
Sr Sr1 1 0.0000 0.0000 0.6421 1
Sr Sr2 1 0.0000 0.5000 0.1435 1
Sr Sr3 1 0.5000 0.0000 0.8561 1
La La4 1 0.0000 0.5000 0.8623 1
La La5 1 0.5000 0.0000 0.1388 1
La La6 1 0.5000 0.5000 0.3599 1
La La7 1 0.5000 0.5000 0.6414 1
Mg Mg8 1 0.5000 0.0000 0.5025 1
Mg Mg9 1 0.5000 0.5000 0.9996 1
Mn Mn10 1 0.0000 0.0000 0.0000 1
Mn Mn11 1 0.0000 0.5000 0.4977 1
O O12 4 0.2416 0.2455 1.0000 1
O O13 4 0.2473 0.2631 0.4989 1
O O14 1 0.0000 0.0000 0.1588 1
O O15 1 0.0000 0.0000 0.8422 1
O O16 1 0.0000 0.5000 0.3419 1
O O17 1 0.0000 0.5000 0.6689 1
O O18 1 0.5000 0.0000 0.3221 1
O O19 1 0.5000 0.0000 0.6666 1
O O20 1 0.5000 0.5000 0.1762 1
O O21 1 0.5000 0.5000 0.8250 1
] | 1.81 | 0.4333 |
MP | Li4Fe3Co3(WO8)2 | data_[Li4Fe3Co3W2O16]
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
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9383]
_cell_length_b [5.9405]
_cell_length_c [9.7882]
_cell_angle_alpha [89.1077]
_cell_angle_beta [89.0279]
_cell_angle_gamma [60.2374]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe3Co3(WO8)2]
_chemical_formula_sum '[Li4 Fe3 Co3 W2 O16]'
_cell_volume [299.6960]
_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 0.0026 0.0062 0.5143 1
Li Li1 1 0.0034 0.0002 0.0110 1
Li Li2 1 0.3269 0.3247 0.5918 1
Li Li3 1 0.6640 0.6658 0.0894 1
Fe Fe4 1 0.1667 0.6577 0.2859 1
Fe Fe5 1 0.6578 0.1661 0.2844 1
Fe Fe6 1 0.8249 0.8330 0.7807 1
Co Co7 1 0.1701 0.1711 0.2862 1
Co Co8 1 0.3403 0.8280 0.7886 1
Co Co9 1 0.8224 0.3434 0.7873 1
W W10 1 0.3292 0.3362 0.0126 1
W W11 1 0.6556 0.6598 0.5150 1
O O12 1 0.0013 0.0113 0.7032 1
O O13 1 0.0376 0.4950 0.1456 1
O O14 1 0.1750 0.1787 0.9189 1
O O15 1 0.1778 0.6591 0.9087 1
O O16 1 0.3381 0.3361 0.3915 1
O O17 1 0.3458 0.8222 0.4126 1
O O18 1 0.4825 0.4814 0.1528 1
O O19 1 0.4930 0.0392 0.1445 1
O O20 1 0.5194 0.5064 0.6422 1
O O21 1 0.5216 0.9566 0.6506 1
O O22 1 0.6620 0.1774 0.9075 1
O O23 1 0.6683 0.6576 0.8849 1
O O24 1 0.8263 0.3470 0.4119 1
O O25 1 0.8312 0.8260 0.4146 1
O O26 1 0.9570 0.5153 0.6565 1
O O27 1 0.9995 0.9983 0.1989 1
] | 0.59 | 0.2283 |
MP | Li2V(PO4)2 | data_[Li4V2P4O16]
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 [P2_1]
_cell_length_a [5.0467]
_cell_length_b [8.3425]
_cell_length_c [7.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2V(PO4)2]
_chemical_formula_sum '[Li4 V2 P4 O16]'
_cell_volume [291.8679]
_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 0.2499 0.4883 0.2497 1
Li Li1 2 0.2643 0.1485 0.8907 1
V V2 2 0.2411 0.5015 0.7376 1
P P3 2 0.2053 0.8224 0.0221 1
P P4 2 0.3125 0.1802 0.4795 1
O O5 2 0.0183 0.1144 0.4163 1
O O6 2 0.0303 0.8356 0.1889 1
O O7 2 0.1044 0.9291 0.8536 1
O O8 2 0.2045 0.6398 0.9704 1
O O9 2 0.2861 0.3644 0.5048 1
O O10 2 0.4371 0.1040 0.6651 1
O O11 2 0.4623 0.1464 0.3040 1
O O12 2 0.4930 0.3677 0.9046 1
] | 1.487 | 0.3919 |
MP | La4Ga3FeO12 | data_[La4Ga3Fe1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
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 [5.5371]
_cell_length_b [5.5370]
_cell_length_c [9.6706]
_cell_angle_alpha [90.8132]
_cell_angle_beta [106.2132]
_cell_angle_gamma [119.1637]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La4Ga3FeO12]
_chemical_formula_sum '[La4 Ga3 Fe1 O12]'
_cell_volume [244.5838]
_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
[
La La0 2 0.2495 0.6246 0.8751 1
La La1 2 0.2506 0.1248 0.3748 1
Ga Ga2 2 0.4989 0.7493 0.2491 1
Ga Ga3 1 0.0000 0.0000 0.0000 1
Fe Fe4 1 0.0000 0.5000 0.5000 1
O O5 2 0.1799 0.0902 0.8400 1
O O6 2 0.1814 0.5913 0.3391 1
O O7 2 0.2492 0.4094 0.0895 1
O O8 2 0.2525 0.9128 0.5912 1
O O9 2 0.3200 0.9454 0.1247 1
O O10 2 0.3217 0.4443 0.6262 1
] | 2.786 | 0.5308 |
MP | Gd(ClO4)3 | data_[Gd2Cl6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.5119]
_cell_length_b [9.5119]
_cell_length_c [5.7685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Gd(ClO4)3]
_chemical_formula_sum '[Gd2 Cl6 O24]'
_cell_volume [451.9967]
_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
[
Gd Gd0 2 0.3333 0.6667 0.7500 1
Cl Cl1 6 0.0908 0.7025 0.2500 1
O O2 12 0.1442 0.6495 0.0454 1
O O3 6 0.0867 0.3842 0.7500 1
O O4 6 0.1269 0.2799 0.2500 1
] | 2.292 | 0.4857 |
MP | Gd2Ge(BO4)2 | data_[Gd8Ge4B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.6332]
_cell_length_b [4.4595]
_cell_length_c [9.4354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Gd2Ge(BO4)2]
_chemical_formula_sum '[Gd8 Ge4 B8 O32]'
_cell_volume [573.6511]
_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
[
Gd Gd0 8 0.1402 0.0409 0.4731 1
Ge Ge1 4 0.0000 0.4228 0.7500 1
B B2 8 0.2004 0.4704 0.2025 1
O O3 8 0.0049 0.2017 0.5975 1
O O4 8 0.1072 0.3448 0.2673 1
O O5 8 0.1924 0.4639 0.0495 1
O O6 8 0.2163 0.2177 0.7580 1
] | 3.184 | 0.5624 |
MP | BaGa2SiS6 | data_[Ba1Ga2Si1S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2214]
_cell_length_b [6.3315]
_cell_length_c [6.4375]
_cell_angle_alpha [100.1070]
_cell_angle_beta [102.6722]
_cell_angle_gamma [98.7247]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaGa2SiS6]
_chemical_formula_sum '[Ba1 Ga2 Si1 S6]'
_cell_volume [238.7418]
_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
[
Ba Ba0 1 0.4597 0.4550 0.4490 1
Ga Ga1 1 0.2661 0.9892 0.8579 1
Ga Ga2 1 0.9992 0.8457 0.2647 1
Si Si3 1 0.8473 0.2708 0.9952 1
S S4 1 0.0399 0.7200 0.5801 1
S S5 1 0.1592 0.3260 0.9067 1
S S6 1 0.3411 0.9063 0.1928 1
S S7 1 0.5933 0.0518 0.7357 1
S S8 1 0.7178 0.5676 0.0280 1
S S9 1 0.8925 0.1837 0.3060 1
] | 3.091 | 0.5553 |
MP | FeP3(H2O3)3 | data_[Fe4P12H24O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [Cc]
_cell_length_a [13.7833]
_cell_length_b [6.4723]
_cell_length_c [9.8807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [FeP3(H2O3)3]
_chemical_formula_sum '[Fe4 P12 H24 O36]'
_cell_volume [847.9183]
_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
[
Fe Fe0 4 0.3034 0.4003 0.8569 1
P P1 4 0.1412 0.4702 0.0539 1
P P2 4 0.3006 0.0883 0.4353 1
P P3 4 0.4557 0.4081 0.1800 1
H H4 4 0.0169 0.3117 0.4575 1
H H5 4 0.0883 0.3078 0.0953 1
H H6 4 0.1163 0.1615 0.7219 1
H H7 4 0.2141 0.0629 0.4824 1
H H8 4 0.3969 0.1984 0.6377 1
H H9 4 0.4315 0.2247 0.2385 1
O O10 4 0.0654 0.4063 0.4311 1
O O11 4 0.0725 0.0534 0.7473 1
O O12 4 0.1810 0.3838 0.6804 1
O O13 4 0.2192 0.3701 0.9920 1
O O14 4 0.2926 0.2959 0.3594 1
O O15 4 0.3103 0.0932 0.8414 1
O O16 4 0.3950 0.0818 0.5689 1
O O17 4 0.3992 0.4128 0.7262 1
O O18 4 0.4356 0.3853 0.0199 1
] | 2.104 | 0.4664 |
MP | SrPS3 | data_[Sr4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7886]
_cell_length_b [7.6793]
_cell_length_c [11.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrPS3]
_chemical_formula_sum '[Sr4 P4 S12]'
_cell_volume [494.7620]
_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
[
Sr Sr0 4 0.2883 0.1141 0.7502 1
P P1 4 0.3714 0.6069 0.9343 1
S S2 4 0.1389 0.5039 0.7410 1
S S3 4 0.2231 0.6880 0.0375 1
S S4 4 0.4126 0.2028 0.0594 1
] | 3.122 | 0.5577 |
MP | Li5Nb6NiO18 | data_[Li10Nb12Ni2O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6710]
_cell_length_b [9.0469]
_cell_length_c [11.2402]
_cell_angle_alpha [105.6258]
_cell_angle_beta [95.5624]
_cell_angle_gamma [113.2104]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Nb6NiO18]
_chemical_formula_sum '[Li10 Nb12 Ni2 O36]'
_cell_volume [672.0009]
_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 1 0.0467 0.6667 0.4538 1
Li Li1 1 0.0467 0.6672 0.9538 1
Li Li2 1 0.2130 0.0007 0.2870 1
Li Li3 1 0.3789 0.3328 0.6201 1
Li Li4 1 0.3798 0.3338 0.1206 1
Li Li5 1 0.5460 0.6665 0.4540 1
Li Li6 1 0.5462 0.6669 0.9535 1
Li Li7 1 0.7123 0.9992 0.7866 1
Li Li8 1 0.8794 0.3327 0.1204 1
Li Li9 1 0.8801 0.3334 0.6202 1
Nb Nb10 1 0.1642 0.3348 0.8344 1
Nb Nb11 1 0.1665 0.3355 0.3342 1
Nb Nb12 1 0.3294 0.6658 0.1668 1
Nb Nb13 1 0.3308 0.6639 0.6665 1
Nb Nb14 1 0.4971 0.0000 0.0007 1
Nb Nb15 1 0.4972 0.9996 0.5029 1
Nb Nb16 1 0.6659 0.3348 0.3349 1
Nb Nb17 1 0.6666 0.3336 0.8358 1
Nb Nb18 1 0.8308 0.6650 0.6680 1
Nb Nb19 1 0.8331 0.6666 0.1685 1
Nb Nb20 1 0.9971 0.9998 0.5010 1
Nb Nb21 1 0.9977 0.0007 0.0029 1
Ni Ni22 1 0.2116 0.9982 0.7893 1
Ni Ni23 1 0.7131 0.0019 0.2902 1
O O24 1 0.0148 0.1213 0.8561 1
O O25 1 0.0188 0.8681 0.6029 1
O O26 1 0.0191 0.8701 0.1064 1
O O27 1 0.0222 0.1208 0.3547 1
O O28 1 0.0536 0.5810 0.1236 1
O O29 1 0.0543 0.5821 0.6242 1
O O30 1 0.0647 0.2137 0.6297 1
O O31 1 0.0649 0.2145 0.1297 1
O O32 1 0.3062 0.0841 0.5000 1
O O33 1 0.3070 0.0874 0.0061 1
O O34 1 0.3153 0.4623 0.0044 1
O O35 1 0.3164 0.4634 0.5049 1
O O36 1 0.3504 0.7858 0.5224 1
O O37 1 0.3508 0.7859 0.0228 1
O O38 1 0.3523 0.5363 0.7736 1
O O39 1 0.3537 0.5379 0.2728 1
O O40 1 0.3889 0.2476 0.7901 1
O O41 1 0.3901 0.2498 0.2911 1
O O42 1 0.3938 0.8789 0.2952 1
O O43 1 0.4020 0.8790 0.7944 1
O O44 1 0.6407 0.7505 0.6664 1
O O45 1 0.6410 0.7520 0.1660 1
O O46 1 0.6490 0.1301 0.6714 1
O O47 1 0.6505 0.1318 0.1686 1
O O48 1 0.6840 0.4529 0.6888 1
O O49 1 0.6847 0.4533 0.1894 1
O O50 1 0.6866 0.2040 0.9395 1
O O51 1 0.6887 0.2045 0.4404 1
O O52 1 0.7196 0.9125 0.4623 1
O O53 1 0.7222 0.9159 0.9581 1
O O54 1 0.7311 0.5469 0.4627 1
O O55 1 0.7315 0.5468 0.9623 1
O O56 1 0.9724 0.4188 0.8332 1
O O57 1 0.9725 0.4181 0.3331 1
O O58 1 0.9824 0.7960 0.3372 1
O O59 1 0.9846 0.7957 0.8383 1
] | 0.486 | 0.2012 |
MP | Sm3SbO3 | data_[Sm12Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5115]
_cell_length_b [3.9711]
_cell_length_c [12.0746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm3SbO3]
_chemical_formula_sum '[Sm12 Sb4 O12]'
_cell_volume [569.0059]
_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
[
Sm Sm0 4 0.1198 0.0000 0.4424 1
Sm Sm1 4 0.1280 0.0000 0.8989 1
Sm Sm2 4 0.1566 0.5000 0.2075 1
Sb Sb3 4 0.1192 0.5000 0.6795 1
O O4 4 0.0643 0.0000 0.1972 1
O O5 4 0.1621 0.5000 0.0123 1
O O6 4 0.1894 0.5000 0.4100 1
] | 0.549 | 0.2179 |
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 | 0.3151 |
MP | Li3U7(PO7)5 | data_[Li6U14P10O70]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [10.0576]
_cell_length_b [10.0576]
_cell_length_c [14.7723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Li3U7(PO7)5]
_chemical_formula_sum '[Li6 U14 P10 O70]'
_cell_volume [1494.2854]
_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 0.2043 0.7043 0.8675 1
Li Li1 2 0.0000 0.5000 0.3000 1
U U2 4 0.0000 0.0000 0.1432 1
U U3 4 0.2382 0.2618 0.7189 1
U U4 4 0.2482 0.7482 0.5688 1
U U5 2 0.0000 0.5000 0.0120 1
P P6 4 0.0000 0.0000 0.3635 1
P P7 4 0.2453 0.2547 0.9375 1
P P8 2 0.0000 0.5000 0.4868 1
O O9 8 0.0795 0.0911 0.7036 1
O O10 8 0.0846 0.0952 0.4210 1
O O11 8 0.1235 0.1330 0.1484 1
O O12 8 0.1592 0.1726 0.8696 1
O O13 4 0.0881 0.4119 0.4228 1
O O14 4 0.0903 0.5903 0.5456 1
O O15 4 0.1127 0.3873 0.7206 1
O O16 4 0.1344 0.6344 0.2827 1
O O17 4 0.1607 0.3393 0.0017 1
O O18 4 0.1646 0.6646 0.0037 1
O O19 4 0.2355 0.7355 0.6906 1
O O20 4 0.2375 0.2625 0.5590 1
O O21 2 0.0000 0.0000 0.0000 1
O O22 2 0.0000 0.5000 0.1348 1
O O23 2 0.0000 0.5000 0.8895 1
] | 1.95 | 0.4496 |
MP | AgIO4 | data_[Ag4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.4496]
_cell_length_b [5.4496]
_cell_length_c [12.1311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [AgIO4]
_chemical_formula_sum '[Ag4 I4 O16]'
_cell_volume [360.2784]
_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 0.5000 1
I I1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1475 0.2380 0.9185 1
] | 0.111 | 0.0697 |
MP | WN6 | data_[W2N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.3955]
_cell_length_b [22.0614]
_cell_length_c [63.4198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [WN6]
_chemical_formula_sum '[W2 N12]'
_cell_volume [13145.4860]
_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
[
W W0 2 0.0000 0.0000 0.0000 1
N N1 8 0.0622 0.0955 0.0000 1
N N2 4 0.0000 0.0000 0.1770 1
] | 0.615 | 0.2344 |
MP | Ca2SiO4 | data_[Ca16Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5905]
_cell_length_b [5.4813]
_cell_length_c [10.0520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2SiO4]
_chemical_formula_sum '[Ca16 Si8 O32]'
_cell_volume [751.3917]
_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
[
Ca Ca0 8 0.0900 0.7836 0.1572 1
Ca Ca1 4 0.0000 0.2579 0.2500 1
Ca Ca2 4 0.2500 0.2500 0.5000 1
Si Si3 8 0.1484 0.2491 0.0743 1
O O4 8 0.0750 0.0439 0.9375 1
O O5 8 0.1097 0.4780 0.4861 1
O O6 8 0.1255 0.2179 0.2160 1
O O7 8 0.2392 0.3190 0.8534 1
] | 3.741 | 0.6014 |
MP | K4MoC5N6O | data_[K32Mo8C40N48O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
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 [Pbca]
_cell_length_a [8.6012]
_cell_length_b [14.4079]
_cell_length_c [21.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K4MoC5N6O]
_chemical_formula_sum '[K32 Mo8 C40 N48 O8]'
_cell_volume [2655.6383]
_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 0.1250 0.1131 0.9518 1
K K1 8 0.1251 0.5976 0.7497 1
K K2 8 0.1254 0.1160 0.5458 1
K K3 8 0.1255 0.6509 0.1400 1
Mo Mo4 8 0.1254 0.6653 0.3811 1
C C5 8 0.0504 0.0654 0.0936 1
C C6 8 0.0523 0.2443 0.6577 1
C C7 8 0.1251 0.5855 0.2897 1
C C8 8 0.1972 0.2442 0.8425 1
C C9 8 0.1975 0.0663 0.4062 1
N N10 8 0.0988 0.1912 0.8280 1
N N11 8 0.1014 0.0132 0.4233 1
N N12 8 0.1249 0.5396 0.2441 1
N N13 8 0.1251 0.7213 0.4578 1
N N14 8 0.1443 0.0113 0.0760 1
N N15 8 0.1511 0.1915 0.6722 1
O O16 8 0.1248 0.7426 0.0115 1
] | 2.46 | 0.5018 |
MP | Te2W3Se4 | data_[Te2W3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3961]
_cell_length_b [3.3961]
_cell_length_c [31.4744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2W3Se4]
_chemical_formula_sum '[Te2 W3 Se4]'
_cell_volume [314.3768]
_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
[
Te Te0 1 0.3333 0.6667 0.5185 1
Te Te1 1 0.3333 0.6667 0.6382 1
W W2 1 0.0000 0.0000 0.1157 1
W W3 1 0.0000 0.0000 0.5783 1
W W4 1 0.3333 0.6667 0.3470 1
Se Se5 1 0.0000 0.0000 0.2944 1
Se Se6 1 0.0000 0.0000 0.3996 1
Se Se7 1 0.3333 0.6667 0.0631 1
Se Se8 1 0.3333 0.6667 0.1682 1
] | 0.147 | 0.0861 |
MP | Na6Mg2C4SO16 | data_[Na48Mg16C32S8O128]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [14.0567]
_cell_length_b [14.0567]
_cell_length_c [14.0567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Na6Mg2C4SO16]
_chemical_formula_sum '[Na48 Mg16 C32 S8 O128]'
_cell_volume [2777.4890]
_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
[
Na Na0 48 0.0000 0.0000 0.2181 1
Mg Mg1 16 0.1250 0.1250 0.6250 1
C C2 32 0.0927 0.0927 0.4073 1
S S3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0218 0.1500 0.3920 1
O O5 32 0.0615 0.0615 0.0615 1
] | 4.584 | 0.6515 |
MP | Ba(CdP)2 | data_[Ba1Cd2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4620]
_cell_length_b [4.4620]
_cell_length_c [7.6331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba(CdP)2]
_chemical_formula_sum '[Ba1 Cd2 P2]'
_cell_volume [131.6104]
_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
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.3333 0.6667 0.6309 1
P P2 2 0.3333 0.6667 0.2665 1
] | 0.684 | 0.2506 |
MP | UPb(SeO4)2 | data_[U4Pb4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [12.1930]
_cell_length_b [5.8897]
_cell_length_c [11.4751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [UPb(SeO4)2]
_chemical_formula_sum '[U4 Pb4 Se8 O32]'
_cell_volume [824.0641]
_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
[
U U0 4 0.2510 0.0003 0.2248 1
Pb Pb1 2 0.0000 0.0506 0.9789 1
Pb Pb2 2 0.5000 0.4860 0.7762 1
Se Se3 4 0.2343 0.3745 0.4499 1
Se Se4 2 0.0000 0.4016 0.7153 1
Se Se5 2 0.5000 0.1399 0.0308 1
O O6 4 0.1094 0.2493 0.7767 1
O O7 4 0.1479 0.1644 0.3908 1
O O8 4 0.1562 0.1695 0.1345 1
O O9 4 0.2798 0.2552 0.5782 1
O O10 4 0.3351 0.3097 0.3469 1
O O11 4 0.3429 0.1727 0.8153 1
O O12 4 0.3933 0.1624 0.1314 1
O O13 2 0.0000 0.3218 0.5727 1
O O14 2 0.5000 0.4097 0.9785 1
] | 1.694 | 0.4191 |
MP | RbCuSnS3 | data_[Rb16Cu16Sn16S48]
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
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1892]
_cell_length_b [11.1914]
_cell_length_c [20.4896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbCuSnS3]
_chemical_formula_sum '[Rb16 Cu16 Sn16 S48]'
_cell_volume [2541.6308]
_cell_formula_units_Z [16]
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 0.0847 0.1879 0.5898 1
Rb Rb1 8 0.1648 0.4372 0.9100 1
Cu Cu2 8 0.2489 0.1890 0.2501 1
Cu Cu3 4 0.0000 0.0625 0.7500 1
Cu Cu4 4 0.0000 0.4362 0.2500 1
Sn Sn5 8 0.0301 0.1873 0.3713 1
Sn Sn6 8 0.2196 0.4377 0.1294 1
S S7 8 0.0762 0.3130 0.0519 1
S S8 8 0.1046 0.4319 0.6898 1
S S9 8 0.1154 0.0567 0.1876 1
S S10 8 0.1346 0.1931 0.8107 1
S S11 8 0.1466 0.3187 0.3131 1
S S12 8 0.1753 0.0619 0.4481 1
] | 0.531 | 0.2133 |
MP | Li10Mn3Co2Ni3O16 | data_[Li10Mn3Co2Ni3O16]
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
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9432]
_cell_length_b [5.9521]
_cell_length_c [9.7761]
_cell_angle_alpha [90.8057]
_cell_angle_beta [91.0352]
_cell_angle_gamma [119.6538]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Mn3Co2Ni3O16]
_chemical_formula_sum '[Li10 Mn3 Co2 Ni3 O16]'
_cell_volume [300.3773]
_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 0.0200 0.0163 0.4784 1
Li Li1 1 0.0326 0.0331 0.9846 1
Li Li2 1 0.1678 0.7975 0.0703 1
Li Li3 1 0.1925 0.4170 0.0577 1
Li Li4 1 0.3574 0.6810 0.2816 1
Li Li5 1 0.3971 0.2039 0.5539 1
Li Li6 1 0.6341 0.8114 0.0676 1
Li Li7 1 0.6932 0.3636 0.7800 1
Li Li8 1 0.7790 0.6199 0.5465 1
Li Li9 1 0.7832 0.1823 0.5460 1
Mn Mn10 1 0.1895 0.3597 0.7825 1
Mn Mn11 1 0.1899 0.8521 0.7844 1
Mn Mn12 1 0.3501 0.1766 0.2830 1
Co Co13 1 0.3496 0.6817 0.5251 1
Co Co14 1 0.6830 0.3411 0.0331 1
Ni Ni15 1 0.6869 0.8547 0.7869 1
Ni Ni16 1 0.8421 0.6705 0.2884 1
Ni Ni17 1 0.8427 0.1768 0.2865 1
O O18 1 0.0246 0.0090 0.1730 1
O O19 1 0.0310 0.5268 0.6671 1
O O20 1 0.0383 0.0272 0.6765 1
O O21 1 0.1969 0.3377 0.4010 1
O O22 1 0.2007 0.8709 0.4013 1
O O23 1 0.3405 0.6810 0.8967 1
O O24 1 0.3510 0.1872 0.8942 1
O O25 1 0.4920 0.5120 0.6706 1
O O26 1 0.4925 0.9960 0.6711 1
O O27 1 0.4995 0.4797 0.1621 1
O O28 1 0.5008 0.0157 0.1637 1
O O29 1 0.6611 0.3361 0.4035 1
O O30 1 0.6876 0.8476 0.4189 1
O O31 1 0.8845 0.2075 0.9005 1
O O32 1 0.8869 0.7082 0.9009 1
O O33 1 0.9811 0.4902 0.1636 1
] | 0.07 | 0.0489 |
MP | C2(OF2)3 | data_[C4O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [4.9513]
_cell_length_b [7.6509]
_cell_length_c [8.2280]
_cell_angle_alpha [78.9054]
_cell_angle_beta [86.2815]
_cell_angle_gamma [83.2549]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C2(OF2)3]
_chemical_formula_sum '[C4 O6 F12]'
_cell_volume [303.4629]
_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
[
C C0 2 0.1389 0.7642 0.1591 1
C C1 2 0.4571 0.7333 0.6455 1
O O2 2 0.1265 0.5977 0.2653 1
O O3 2 0.2541 0.4603 0.1765 1
O O4 2 0.4654 0.5829 0.7744 1
F F5 2 0.0079 0.7745 0.0182 1
F F6 2 0.0124 0.8830 0.2471 1
F F7 2 0.1923 0.7703 0.6119 1
F F8 2 0.3962 0.3000 0.4912 1
F F9 2 0.3964 0.8016 0.1172 1
F F10 2 0.4526 0.1248 0.3083 1
] | 4.418 | 0.6423 |
MP | NbP2NCl12 | data_[Nb4P8N4Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9698]
_cell_length_b [9.0395]
_cell_length_c [15.9264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbP2NCl12]
_chemical_formula_sum '[Nb4 P8 N4 Cl48]'
_cell_volume [1953.4296]
_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 0.0000 0.0000 0.0000 1
P P1 8 0.1099 0.4300 0.7707 1
N N2 4 0.0000 0.3790 0.7500 1
Cl Cl3 8 0.0389 0.2575 0.0085 1
Cl Cl4 8 0.0682 0.0219 0.6514 1
Cl Cl5 8 0.1318 0.3707 0.3242 1
Cl Cl6 8 0.1577 0.0550 0.4727 1
Cl Cl7 8 0.1631 0.4356 0.6660 1
Cl Cl8 8 0.1930 0.2905 0.8511 1
] | 2.428 | 0.4988 |
MP | SrNdCoRuO6 | data_[Sr2Nd2Co2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5487]
_cell_length_b [5.6332]
_cell_length_c [9.6599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrNdCoRuO6]
_chemical_formula_sum '[Sr2 Nd2 Co2 Ru2 O12]'
_cell_volume [246.8147]
_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 0.2444 0.2132 0.7502 1
Nd Nd1 2 0.7620 0.3036 0.2490 1
Co Co2 2 0.5002 0.2446 0.5000 1
Ru Ru3 2 0.0002 0.2479 0.0004 1
O O4 2 0.1523 0.0431 0.4541 1
O O5 2 0.2415 0.4692 0.9625 1
O O6 2 0.3363 0.2376 0.2456 1
O O7 2 0.6888 0.2734 0.7542 1
O O8 2 0.7509 0.0460 0.0442 1
O O9 2 0.8235 0.4721 0.5400 1
] | 0.285 | 0.1396 |
MP | CaAl2B2O7 | data_[Ca6Al12B12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [R-3c]
_cell_length_a [4.8634]
_cell_length_b [4.8634]
_cell_length_c [47.1342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CaAl2B2O7]
_chemical_formula_sum '[Ca6 Al12 B12 O42]'
_cell_volume [965.4847]
_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
[
Ca Ca0 6 0.0000 0.0000 0.0000 1
Al Al1 12 0.0000 0.0000 0.2141 1
B B2 12 0.0000 0.0000 0.1342 1
O O3 36 0.0320 0.4034 0.0316 1
O O4 6 0.0000 0.0000 0.2500 1
] | 4.823 | 0.6641 |
MP | Ba2TaInO6 | data_[Ba8Ta4In4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3999]
_cell_length_b [8.3999]
_cell_length_c [8.3999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2TaInO6]
_chemical_formula_sum '[Ba8 Ta4 In4 O24]'
_cell_volume [592.6871]
_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 8 0.2500 0.2500 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2608 1
] | 3.946 | 0.6144 |
MP | CsLi2BS3 | data_[Cs4Li8B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1140]
_cell_length_b [8.0845]
_cell_length_c [8.1265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsLi2BS3]
_chemical_formula_sum '[Cs4 Li8 B4 S12]'
_cell_volume [664.4755]
_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 0.0062 0.7500 0.5604 1
Li Li1 8 0.1318 0.5385 0.0362 1
B B2 4 0.1671 0.2500 0.8453 1
S S3 8 0.2276 0.0503 0.7741 1
S S4 4 0.0409 0.2500 0.0103 1
] | 3.196 | 0.5633 |
MP | LiGaAs2O7 | data_[Li2Ga2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7499]
_cell_length_b [8.3439]
_cell_length_c [4.7754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiGaAs2O7]
_chemical_formula_sum '[Li2 Ga2 As4 O14]'
_cell_volume [260.9027]
_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 0.2493 0.5000 1
Ga Ga1 2 0.0000 0.6247 0.5000 1
As As2 4 0.2163 0.9633 0.9061 1
O O3 4 0.1053 0.4431 0.7719 1
O O4 4 0.1673 0.7787 0.7614 1
O O5 4 0.2496 0.6083 0.3324 1
O O6 2 0.0000 0.0499 0.0000 1
] | 2.546 | 0.5098 |
MP | Mg(InSe2)2 | data_[Mg4In8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1696]
_cell_length_b [8.2992]
_cell_length_c [13.6937]
_cell_angle_alpha [81.0006]
_cell_angle_beta [84.8813]
_cell_angle_gamma [89.6126]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg(InSe2)2]
_chemical_formula_sum '[Mg4 In8 Se16]'
_cell_volume [801.5470]
_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
[
Mg Mg0 2 0.1331 0.1993 0.7020 1
Mg Mg1 2 0.2480 0.3745 0.9989 1
In In2 2 0.1380 0.6995 0.7027 1
In In3 2 0.2418 0.8759 0.9997 1
In In4 2 0.3694 0.5543 0.2970 1
In In5 2 0.3698 0.0469 0.2989 1
Se Se6 2 0.0993 0.6478 0.8955 1
Se Se7 2 0.1037 0.1547 0.8934 1
Se Se8 2 0.1836 0.7803 0.3802 1
Se Se9 2 0.1858 0.2798 0.3814 1
Se Se10 2 0.3109 0.9720 0.6197 1
Se Se11 2 0.3117 0.4681 0.6199 1
Se Se12 2 0.3989 0.1022 0.1047 1
Se Se13 2 0.4002 0.5965 0.1034 1
] | 0.798 | 0.2755 |
MP | Mn(SbO3)4 | data_[Mn1Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0828]
_cell_length_b [5.5035]
_cell_length_c [7.5511]
_cell_angle_alpha [95.2634]
_cell_angle_beta [90.7327]
_cell_angle_gamma [90.8569]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn(SbO3)4]
_chemical_formula_sum '[Mn1 Sb4 O12]'
_cell_volume [210.2927]
_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
[
Mn Mn0 1 0.0010 0.6028 0.7089 1
Sb Sb1 1 0.0011 0.9893 0.0290 1
Sb Sb2 1 0.4960 0.4612 0.4941 1
Sb Sb3 1 0.5082 0.4659 0.0188 1
Sb Sb4 1 0.9888 0.9959 0.4977 1
O O5 1 0.1543 0.9813 0.2708 1
O O6 1 0.1722 0.3066 0.5995 1
O O7 1 0.1751 0.6526 0.9342 1
O O8 1 0.2858 0.7628 0.5941 1
O O9 1 0.3143 0.1590 0.9412 1
O O10 1 0.3549 0.4887 0.2603 1
O O11 1 0.6529 0.1378 0.4452 1
O O12 1 0.6614 0.4610 0.7532 1
O O13 1 0.6869 0.7870 0.0782 1
O O14 1 0.8245 0.2962 0.0838 1
O O15 1 0.8375 0.6432 0.4760 1
O O16 1 0.8852 0.9272 0.7556 1
] | 1.096 | 0.3318 |
MP | TiFe2Sn | data_[Ti4Fe8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0450]
_cell_length_b [6.0450]
_cell_length_c [6.0450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiFe2Sn]
_chemical_formula_sum '[Ti4 Fe8 Sn4]'
_cell_volume [220.8933]
_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
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Fe Fe1 8 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
] | 0.049 | 0.0371 |
MP | Fe2SiO4 | data_[Fe12Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P3m1]
_cell_length_a [5.8856]
_cell_length_b [5.8856]
_cell_length_c [14.8968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Fe2SiO4]
_chemical_formula_sum '[Fe12 Si6 O24]'
_cell_volume [446.8968]
_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
[
Fe Fe0 3 0.0024 0.5012 0.1288 1
Fe Fe1 3 0.1657 0.3314 0.7931 1
Fe Fe2 3 0.3312 0.1656 0.4519 1
Fe Fe3 1 0.3333 0.6667 0.5917 1
Fe Fe4 1 0.6667 0.3333 0.2879 1
Fe Fe5 1 0.6667 0.3333 0.9275 1
Si Si6 1 0.0000 0.0000 0.2514 1
Si Si7 1 0.0000 0.0000 0.6078 1
Si Si8 1 0.0000 0.0000 0.9957 1
Si Si9 1 0.3333 0.6667 0.3315 1
Si Si10 1 0.3333 0.6667 0.9454 1
Si Si11 1 0.6667 0.3333 0.6561 1
O O12 3 0.0258 0.5129 0.3702 1
O O13 3 0.0435 0.5217 0.8894 1
O O14 3 0.1429 0.2857 0.5469 1
O O15 3 0.1604 0.3208 0.0319 1
O O16 3 0.3074 0.1537 0.2139 1
O O17 3 0.3430 0.1715 0.6942 1
O O18 1 0.0000 0.0000 0.3625 1
O O19 1 0.0000 0.0000 0.8825 1
O O20 1 0.3333 0.6667 0.2180 1
O O21 1 0.3333 0.6667 0.7230 1
O O22 1 0.6667 0.3333 0.0608 1
O O23 1 0.6667 0.3333 0.5455 1
] | 0.944 | 0.3045 |
MP | HCS(OF)3 | data_[H4C4S4O12F12]
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
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 [5.1455]
_cell_length_b [11.6596]
_cell_length_c [9.3347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HCS(OF)3]
_chemical_formula_sum '[H4 C4 S4 O12 F12]'
_cell_volume [515.8640]
_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 0.0084 0.2463 0.9744 1
C C1 4 0.3318 0.5553 0.2388 1
S S2 4 0.2012 0.7010 0.2637 1
O O3 4 0.0614 0.2157 0.3931 1
O O4 4 0.0929 0.6865 0.3838 1
O O5 4 0.4216 0.7196 0.7777 1
F F6 4 0.1348 0.0244 0.7264 1
F F7 4 0.3898 0.5537 0.1101 1
F F8 4 0.4316 0.0334 0.1353 1
] | 6.936 | 0.7559 |
MP | Pb3WCl2O5 | data_[Pb12W4Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7242]
_cell_length_b [13.2787]
_cell_length_c [11.2794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pb3WCl2O5]
_chemical_formula_sum '[Pb12 W4 Cl8 O20]'
_cell_volume [857.3497]
_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
[
Pb Pb0 8 0.0000 0.3465 0.0323 1
Pb Pb1 4 0.0000 0.0967 0.2500 1
W W2 4 0.0000 0.2368 0.7500 1
Cl Cl3 4 0.0000 0.0000 0.0000 1
Cl Cl4 4 0.0000 0.4735 0.7500 1
O O5 16 0.2332 0.2710 0.6303 1
O O6 4 0.0000 0.1047 0.7500 1
] | 3.051 | 0.5522 |
MP | La7SmMn8O20 | data_[La28Sm4Mn32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5189]
_cell_length_b [11.8684]
_cell_length_c [17.7363]
_cell_angle_alpha [109.5071]
_cell_angle_beta [108.8780]
_cell_angle_gamma [90.0052]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La7SmMn8O20]
_chemical_formula_sum '[La28 Sm4 Mn32 O80]'
_cell_volume [2146.6664]
_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 1 0.0450 0.7965 0.1113 1
La La1 1 0.0465 0.2980 0.1108 1
La La2 1 0.0475 0.7969 0.6116 1
La La3 1 0.0476 0.2978 0.6136 1
La La4 1 0.1830 0.9356 0.8873 1
La La5 1 0.1857 0.4355 0.3882 1
La La6 1 0.1858 0.9352 0.3885 1
La La7 1 0.2962 0.5641 0.1104 1
La La8 1 0.2973 0.0650 0.6119 1
La La9 1 0.2974 0.5645 0.6119 1
La La10 1 0.2978 0.0633 0.1113 1
La La11 1 0.4329 0.2024 0.8876 1
La La12 1 0.4356 0.7025 0.3884 1
La La13 1 0.4359 0.2034 0.3888 1
La La14 1 0.4359 0.7041 0.8887 1
La La15 1 0.5467 0.2979 0.1112 1
La La16 1 0.5475 0.7984 0.6135 1
La La17 1 0.5476 0.2970 0.6125 1
La La18 1 0.5498 0.7958 0.1114 1
La La19 1 0.6860 0.4353 0.3885 1
La La20 1 0.6866 0.9360 0.3891 1
La La21 1 0.6868 0.4352 0.8889 1
La La22 1 0.7964 0.0638 0.1113 1
La La23 1 0.7977 0.0651 0.6134 1
La La24 1 0.7978 0.5660 0.6122 1
La La25 1 0.9344 0.7016 0.3866 1
La La26 1 0.9344 0.7030 0.8884 1
La La27 1 0.9365 0.2040 0.3889 1
Sm Sm28 1 0.1820 0.4339 0.8893 1
Sm Sm29 1 0.6848 0.9349 0.8896 1
Sm Sm30 1 0.7940 0.5652 0.1097 1
Sm Sm31 1 0.9350 0.2038 0.8883 1
Mn Mn32 1 0.0011 0.0002 0.5005 1
Mn Mn33 1 0.0012 0.5002 0.5003 1
Mn Mn34 1 0.1039 0.5997 0.2480 1
Mn Mn35 1 0.1059 0.1022 0.7519 1
Mn Mn36 1 0.1070 0.0993 0.2491 1
Mn Mn37 1 0.1081 0.5989 0.7521 1
Mn Mn38 1 0.2491 0.2493 0.9990 1
Mn Mn39 1 0.2504 0.7482 0.9986 1
Mn Mn40 1 0.2508 0.7500 0.4999 1
Mn Mn41 1 0.2512 0.2502 0.5006 1
Mn Mn42 1 0.3561 0.4010 0.7525 1
Mn Mn43 1 0.3568 0.4006 0.2494 1
Mn Mn44 1 0.3572 0.8991 0.2492 1
Mn Mn45 1 0.3592 0.9011 0.7510 1
Mn Mn46 1 0.4998 0.4986 0.9986 1
Mn Mn47 1 0.5007 0.9999 0.9991 1
Mn Mn48 1 0.5015 0.5004 0.5005 1
Mn Mn49 1 0.5015 0.9999 0.5005 1
Mn Mn50 1 0.6072 0.0992 0.2496 1
Mn Mn51 1 0.6075 0.6009 0.7510 1
Mn Mn52 1 0.6083 0.5994 0.2493 1
Mn Mn53 1 0.6103 0.1004 0.7533 1
Mn Mn54 1 0.7503 0.7503 0.9993 1
Mn Mn55 1 0.7512 0.7506 0.5007 1
Mn Mn56 1 0.7512 0.2491 0.9988 1
Mn Mn57 1 0.7515 0.2503 0.5005 1
Mn Mn58 1 0.8555 0.9028 0.7529 1
Mn Mn59 1 0.8560 0.4005 0.2475 1
Mn Mn60 1 0.8573 0.8990 0.2495 1
Mn Mn61 1 0.8595 0.3998 0.7515 1
Mn Mn62 1 0.9994 0.0010 0.9985 1
Mn Mn63 1 0.9999 0.4991 0.9993 1
O O64 1 0.1022 0.1187 0.9683 1
O O65 1 0.1037 0.1228 0.6420 1
O O66 1 0.1058 0.1223 0.1399 1
O O67 1 0.1064 0.6219 0.6427 1
O O68 1 0.1085 0.6132 0.9702 1
O O69 1 0.1092 0.6169 0.4735 1
O O70 1 0.1101 0.6233 0.1409 1
O O71 1 0.1101 0.1161 0.4736 1
O O72 1 0.1339 0.3821 0.0243 1
O O73 1 0.1351 0.8825 0.0265 1
O O74 1 0.1354 0.3828 0.5262 1
O O75 1 0.1367 0.8839 0.5277 1
O O76 1 0.1732 0.4317 0.7557 1
O O77 1 0.1734 0.4335 0.2494 1
O O78 1 0.1741 0.9319 0.2494 1
O O79 1 0.1754 0.9348 0.7499 1
O O80 1 0.2120 0.7301 0.3578 1
O O81 1 0.2146 0.2308 0.3582 1
O O82 1 0.2178 0.7332 0.8579 1
O O83 1 0.2183 0.2346 0.8582 1
O O84 1 0.3536 0.5997 0.9689 1
O O85 1 0.3543 0.2701 0.6427 1
O O86 1 0.3546 0.2683 0.1406 1
O O87 1 0.3563 0.7688 0.6418 1
O O88 1 0.3577 0.1057 0.9733 1
O O89 1 0.3595 0.6068 0.4735 1
O O90 1 0.3596 0.7678 0.1408 1
O O91 1 0.3607 0.1078 0.4751 1
O O92 1 0.3854 0.3926 0.0262 1
O O93 1 0.3859 0.8927 0.5262 1
O O94 1 0.3863 0.3932 0.5269 1
O O95 1 0.3865 0.8916 0.0259 1
O O96 1 0.4239 0.5668 0.7505 1
O O97 1 0.4242 0.0671 0.2498 1
O O98 1 0.4254 0.0680 0.7500 1
O O99 1 0.4255 0.5673 0.2496 1
O O100 1 0.4642 0.3774 0.3584 1
O O101 1 0.4646 0.8774 0.3587 1
O O102 1 0.4715 0.3755 0.8582 1
O O103 1 0.4726 0.8771 0.8577 1
O O104 1 0.6052 0.1228 0.1406 1
O O105 1 0.6058 0.6232 0.6417 1
O O106 1 0.6073 0.1224 0.6433 1
O O107 1 0.6090 0.6185 0.9754 1
O O108 1 0.6097 0.6165 0.4732 1
O O109 1 0.6098 0.1140 0.9707 1
O O110 1 0.6104 0.1168 0.4746 1
O O111 1 0.6142 0.6220 0.1419 1
O O112 1 0.6358 0.8837 0.0266 1
O O113 1 0.6360 0.3832 0.5272 1
O O114 1 0.6366 0.8839 0.5278 1
O O115 1 0.6385 0.3851 0.0282 1
O O116 1 0.6727 0.9319 0.7554 1
O O117 1 0.6740 0.4319 0.2500 1
O O118 1 0.6746 0.9322 0.2498 1
O O119 1 0.6762 0.4338 0.7504 1
O O120 1 0.7144 0.2309 0.3584 1
O O121 1 0.7151 0.7336 0.8594 1
O O122 1 0.7156 0.7311 0.3586 1
O O123 1 0.7252 0.2337 0.8577 1
O O124 1 0.8547 0.1028 0.9661 1
O O125 1 0.8551 0.7720 0.6433 1
O O126 1 0.8560 0.7666 0.1407 1
O O127 1 0.8568 0.2663 0.1402 1
O O128 1 0.8569 0.2685 0.6419 1
O O129 1 0.8591 0.6071 0.9748 1
O O130 1 0.8599 0.1071 0.4730 1
O O131 1 0.8606 0.6084 0.4752 1
O O132 1 0.8834 0.8950 0.0250 1
O O133 1 0.8850 0.3979 0.0302 1
O O134 1 0.8860 0.8940 0.5273 1
O O135 1 0.8860 0.3934 0.5267 1
O O136 1 0.9176 0.5678 0.2439 1
O O137 1 0.9233 0.0722 0.7554 1
O O138 1 0.9241 0.5672 0.7501 1
O O139 1 0.9247 0.0667 0.2502 1
O O140 1 0.9638 0.3789 0.3573 1
O O141 1 0.9646 0.8768 0.3588 1
O O142 1 0.9682 0.8745 0.8578 1
O O143 1 0.9709 0.3742 0.8584 1
] | 0.036 | 0.0291 |
MP | TeHO3 | data_[Te8H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.9846]
_cell_length_b [8.3279]
_cell_length_c [4.8350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TeHO3]
_chemical_formula_sum '[Te8 H8 O24]'
_cell_volume [482.5596]
_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
[
Te Te0 4 0.0614 0.3578 0.8554 1
Te Te1 4 0.1120 0.9641 0.5007 1
H H2 4 0.2081 0.8174 0.8940 1
H H3 4 0.2297 0.0616 0.0940 1
O O4 4 0.0173 0.0933 0.2408 1
O O5 4 0.0427 0.4498 0.4994 1
O O6 4 0.0755 0.7677 0.2955 1
O O7 4 0.1516 0.1535 0.6994 1
O O8 4 0.2223 0.8337 0.6957 1
O O9 4 0.2389 0.9819 0.2415 1
] | 2.123 | 0.4684 |
MP | LiCrO2 | data_[Li16Cr16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.3759]
_cell_length_b [8.3759]
_cell_length_c [8.3759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiCrO2]
_chemical_formula_sum '[Li16 Cr16 O32]'
_cell_volume [587.6205]
_cell_formula_units_Z [16]
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 16 0.1250 0.1250 0.1250 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1176 0.3824 0.1176 1
] | 3.301 | 0.5711 |
MP | CaCeN2 | data_[Ca1Ce1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6032]
_cell_length_b [3.6032]
_cell_length_c [4.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaCeN2]
_chemical_formula_sum '[Ca1 Ce1 N2]'
_cell_volume [62.3573]
_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 0.0000 0.0000 0.0000 1
Ce Ce1 1 0.5000 0.5000 0.5000 1
N N2 1 0.0000 0.0000 0.5000 1
N N3 1 0.5000 0.5000 0.0000 1
] | 0.389 | 0.1733 |
MP | P2HNF4 | data_[P8H4N4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8951]
_cell_length_b [4.8148]
_cell_length_c [14.0243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2HNF4]
_chemical_formula_sum '[P8 H4 N4 F16]'
_cell_volume [516.8757]
_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 0.2830 0.1407 0.3395 1
P P1 4 0.3029 0.5869 0.6511 1
H H2 4 0.0817 0.1963 0.1468 1
N N3 4 0.1981 0.1018 0.2010 1
F F4 4 0.1105 0.0693 0.3457 1
F F5 4 0.1370 0.7495 0.0530 1
F F6 4 0.2618 0.0252 0.8426 1
F F7 4 0.3148 0.1395 0.0700 1
] | 4.894 | 0.6678 |
MP | Ga2BiS4 | data_[Ga8Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [7.6733]
_cell_length_b [7.6733]
_cell_length_c [12.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [Ga2BiS4]
_chemical_formula_sum '[Ga8 Bi4 S16]'
_cell_volume [721.3293]
_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
[
Ga Ga0 4 0.0000 0.5000 0.0000 1
Ga Ga1 4 0.0000 0.5000 0.2500 1
Bi Bi2 4 0.0000 0.0000 0.1290 1
S S3 16 0.1580 0.3382 0.1248 1
] | 2.529 | 0.5082 |
MP | BaPb2(SO4)3 | data_[Ba4Pb8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.1210]
_cell_length_b [5.5182]
_cell_length_c [26.1224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaPb2(SO4)3]
_chemical_formula_sum '[Ba4 Pb8 S12 O48]'
_cell_volume [1026.4802]
_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 1 0.6599 0.0000 0.8940 1
Ba Ba1 1 0.6604 0.0000 0.2281 1
Ba Ba2 1 0.6604 0.0000 0.5611 1
Ba Ba3 1 0.8401 0.0000 0.0610 1
Pb Pb4 1 0.1669 0.5000 0.2704 1
Pb Pb5 1 0.1674 0.5000 0.6036 1
Pb Pb6 1 0.1680 0.5000 0.9368 1
Pb Pb7 1 0.3313 0.5000 0.7693 1
Pb Pb8 1 0.3313 0.5000 0.4360 1
Pb Pb9 1 0.3325 0.5000 0.1036 1
Pb Pb10 1 0.8317 0.0000 0.3960 1
Pb Pb11 1 0.8318 0.0000 0.7293 1
S S12 1 0.1847 0.0000 0.8545 1
S S13 1 0.1848 0.0000 0.5212 1
S S14 1 0.1859 0.0000 0.1883 1
S S15 1 0.3142 0.0000 0.0217 1
S S16 1 0.3147 0.0000 0.3551 1
S S17 1 0.3148 0.0000 0.6884 1
S S18 1 0.6862 0.5000 0.9788 1
S S19 1 0.6862 0.5000 0.3132 1
S S20 1 0.6863 0.5000 0.6466 1
S S21 1 0.8139 0.5000 0.1456 1
S S22 1 0.8161 0.5000 0.4778 1
S S23 1 0.8162 0.5000 0.8110 1
O O24 2 0.1913 0.2224 0.0266 1
O O25 2 0.1919 0.2219 0.3607 1
O O26 2 0.1919 0.2219 0.6940 1
O O27 2 0.3080 0.2222 0.8598 1
O O28 2 0.3080 0.2222 0.5265 1
O O29 2 0.3087 0.2225 0.1934 1
O O30 2 0.6907 0.2813 0.1397 1
O O31 2 0.6930 0.2797 0.8048 1
O O32 2 0.6931 0.2796 0.4715 1
O O33 2 0.8093 0.2813 0.9731 1
O O34 2 0.8096 0.2799 0.6414 1
O O35 2 0.8097 0.2799 0.3081 1
O O36 1 0.0486 0.0000 0.5643 1
O O37 1 0.0486 0.0000 0.8976 1
O O38 1 0.0494 0.0000 0.2312 1
O O39 1 0.0952 0.0000 0.8037 1
O O40 1 0.0953 0.0000 0.4704 1
O O41 1 0.0967 0.0000 0.1376 1
O O42 1 0.4017 0.0000 0.3041 1
O O43 1 0.4018 0.0000 0.6375 1
O O44 1 0.4033 0.0000 0.9709 1
O O45 1 0.4509 0.0000 0.0646 1
O O46 1 0.4559 0.0000 0.7308 1
O O47 1 0.4559 0.0000 0.3975 1
O O48 1 0.5436 0.5000 0.9366 1
O O49 1 0.5464 0.5000 0.6035 1
O O50 1 0.5465 0.5000 0.2702 1
O O51 1 0.5944 0.5000 0.3637 1
O O52 1 0.5944 0.5000 0.6970 1
O O53 1 0.5975 0.5000 0.0299 1
O O54 1 0.9006 0.5000 0.8627 1
O O55 1 0.9006 0.5000 0.5295 1
O O56 1 0.9029 0.5000 0.1967 1
O O57 1 0.9561 0.5000 0.1034 1
O O58 1 0.9590 0.5000 0.4361 1
O O59 1 0.9590 0.5000 0.7694 1
] | 4.175 | 0.6283 |
MP | Li2In2GeS6 | data_[Li8In8Ge4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.3882]
_cell_length_b [7.2226]
_cell_length_c [12.3361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2In2GeS6]
_chemical_formula_sum '[Li8 In8 Ge4 S24]'
_cell_volume [1036.3444]
_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 0.0003 0.3991 0.9962 1
Li Li1 4 0.2935 0.2976 0.8405 1
In In2 4 0.1568 0.0739 0.4933 1
In In3 4 0.4788 0.4065 0.1874 1
Ge Ge4 4 0.2263 0.2336 0.2483 1
S S5 4 0.0361 0.2450 0.1916 1
S S6 4 0.1048 0.2212 0.8783 1
S S7 4 0.2760 0.4848 0.1715 1
S S8 4 0.2966 0.0192 0.6957 1
S S9 4 0.3014 0.2607 0.4390 1
S S10 4 0.4857 0.2543 0.0077 1
] | 2.323 | 0.4887 |
MP | PNF2 | data_[P20N20F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6228]
_cell_length_b [14.9540]
_cell_length_c [12.1165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PNF2]
_chemical_formula_sum '[P20 N20 F40]'
_cell_volume [1264.6174]
_cell_formula_units_Z [20]
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 0.0100 0.2385 0.8274 1
P P1 4 0.0110 0.1075 0.1773 1
P P2 4 0.2386 0.1575 0.5346 1
P P3 4 0.4013 0.0621 0.2024 1
P P4 4 0.4613 0.6388 0.0558 1
N N5 4 0.0353 0.2054 0.2261 1
N N6 4 0.0832 0.2277 0.4609 1
N N7 4 0.1797 0.0593 0.1610 1
N N8 4 0.3711 0.1113 0.4807 1
N N9 4 0.4578 0.6032 0.1756 1
F F10 4 0.0678 0.5454 0.2487 1
F F11 4 0.0985 0.1448 0.8256 1
F F12 4 0.1395 0.0811 0.5750 1
F F13 4 0.1634 0.6040 0.4470 1
F F14 4 0.2034 0.7104 0.7102 1
F F15 4 0.2665 0.6122 0.9525 1
F F16 4 0.3596 0.2005 0.6600 1
F F17 4 0.4356 0.7429 0.0508 1
F F18 4 0.4503 0.1055 0.1009 1
F F19 4 0.4673 0.5354 0.6941 1
] | 5.766 | 0.709 |
MP | Mn3(P2O7)2 | data_[Mn3P4O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0407]
_cell_length_b [6.7258]
_cell_length_c [7.7186]
_cell_angle_alpha [80.9780]
_cell_angle_beta [73.6317]
_cell_angle_gamma [75.8785]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3(P2O7)2]
_chemical_formula_sum '[Mn3 P4 O14]'
_cell_volume [290.4852]
_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
[
Mn Mn0 1 0.2402 0.4708 0.3367 1
Mn Mn1 1 0.7515 0.5278 0.6649 1
Mn Mn2 1 0.9847 0.0066 0.9929 1
P P3 1 0.2240 0.6954 0.6816 1
P P4 1 0.3627 0.3068 0.9298 1
P P5 1 0.6337 0.6923 0.0769 1
P P6 1 0.7913 0.3064 0.3047 1
O O7 1 0.0612 0.8888 0.7641 1
O O8 1 0.0981 0.6100 0.5641 1
O O9 1 0.2260 0.5299 0.8588 1
O O10 1 0.2402 0.1491 0.8914 1
O O11 1 0.3188 0.3165 0.1347 1
O O12 1 0.3820 0.7016 0.2011 1
O O13 1 0.4691 0.7114 0.5750 1
O O14 1 0.5406 0.3110 0.4166 1
O O15 1 0.6241 0.2731 0.8332 1
O O16 1 0.6471 0.7016 0.8795 1
O O17 1 0.7502 0.8513 0.1211 1
O O18 1 0.7924 0.4686 0.1278 1
O O19 1 0.9301 0.1045 0.2261 1
O O20 1 0.9319 0.3764 0.4189 1
] | 0.448 | 0.1906 |
MP | CaAl4Si2(HO6)2 | data_[Ca4Al16Si8H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
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 [Cc]
_cell_length_a [5.1535]
_cell_length_b [8.9336]
_cell_length_c [19.4143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaAl4Si2(HO6)2]
_chemical_formula_sum '[Ca4 Al16 Si8 H8 O48]'
_cell_volume [889.5421]
_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
[
Ca Ca0 4 0.4992 0.4068 0.2492 1
Al Al1 4 0.0481 0.2433 0.3576 1
Al Al2 4 0.2498 0.4177 0.4990 1
Al Al3 4 0.2506 0.0849 0.4991 1
Al Al4 4 0.4624 0.0706 0.1404 1
Si Si5 4 0.0351 0.4267 0.8543 1
Si Si6 4 0.4526 0.2585 0.6439 1
H H7 4 0.1371 0.1548 0.9381 1
H H8 4 0.3666 0.3432 0.0613 1
O O9 4 0.0436 0.4401 0.9386 1
O O10 4 0.0472 0.0624 0.9474 1
O O11 4 0.1229 0.2497 0.4467 1
O O12 4 0.1375 0.4171 0.3207 1
O O13 4 0.2115 0.2847 0.8304 1
O O14 4 0.2333 0.1028 0.3193 1
O O15 4 0.2673 0.7800 0.6676 1
O O16 4 0.2872 0.3926 0.6786 1
O O17 4 0.3620 0.0993 0.6776 1
O O18 4 0.3917 0.2551 0.5595 1
O O19 4 0.4564 0.4348 0.0508 1
O O20 4 0.4635 0.0518 0.0514 1
] | 4.535 | 0.6488 |
MP | LiGeSbTe3 | data_[Li1Ge1Sb1Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2912]
_cell_length_b [4.2912]
_cell_length_c [10.6992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiGeSbTe3]
_chemical_formula_sum '[Li1 Ge1 Sb1 Te3]'
_cell_volume [170.6227]
_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 0.3333 0.6667 0.6634 1
Ge Ge1 1 0.6667 0.3333 0.3501 1
Sb Sb2 1 0.0000 0.0000 0.9994 1
Te Te3 1 0.0000 0.0000 0.4939 1
Te Te4 1 0.3333 0.6667 0.1693 1
Te Te5 1 0.6667 0.3333 0.8239 1
] | 0.822 | 0.2805 |
MP | Li12Mn3VP4(CO7)4 | data_[Li12Mn3V1P4C4O28]
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
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.5293]
_cell_length_b [6.6210]
_cell_length_c [10.0001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12Mn3VP4(CO7)4]
_chemical_formula_sum '[Li12 Mn3 V1 P4 C4 O28]'
_cell_volume [562.9459]
_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 0.2735 0.2777 0.3771 1
Li Li1 2 0.2739 0.2770 0.8766 1
Li Li2 2 0.7256 0.2229 0.6231 1
Li Li3 2 0.7267 0.2227 0.1228 1
Li Li4 1 0.0914 0.5000 0.1209 1
Li Li5 1 0.0916 0.5000 0.6210 1
Li Li6 1 0.9078 0.0000 0.8797 1
Li Li7 1 0.9093 0.0000 0.3793 1
Mn Mn8 1 0.3406 0.0000 0.1099 1
Mn Mn9 1 0.6594 0.5000 0.3898 1
Mn Mn10 1 0.6595 0.5000 0.8897 1
V V11 1 0.3313 0.0000 0.6040 1
P P12 1 0.4099 0.5000 0.1399 1
P P13 1 0.4102 0.5000 0.6401 1
P P14 1 0.5887 0.0000 0.8591 1
P P15 1 0.5907 0.0000 0.3609 1
C C16 1 0.0330 0.0000 0.1480 1
C C17 1 0.0345 0.0000 0.6492 1
C C18 1 0.9671 0.5000 0.3521 1
C C19 1 0.9672 0.5000 0.8521 1
O O20 2 0.3103 0.3168 0.5863 1
O O21 2 0.3105 0.3162 0.0864 1
O O22 2 0.6894 0.1835 0.9129 1
O O23 2 0.6903 0.1839 0.4140 1
O O24 1 0.0699 0.0000 0.0250 1
O O25 1 0.0751 0.0000 0.5263 1
O O26 1 0.1129 0.5000 0.3227 1
O O27 1 0.1130 0.5000 0.8225 1
O O28 1 0.1446 0.0000 0.2452 1
O O29 1 0.1465 0.0000 0.7457 1
O O30 1 0.4207 0.0000 0.9074 1
O O31 1 0.4218 0.0000 0.4079 1
O O32 1 0.4237 0.5000 0.2970 1
O O33 1 0.4240 0.5000 0.7971 1
O O34 1 0.5730 0.0000 0.7020 1
O O35 1 0.5756 0.0000 0.2040 1
O O36 1 0.5796 0.5000 0.0942 1
O O37 1 0.5796 0.5000 0.5940 1
O O38 1 0.8554 0.5000 0.2552 1
O O39 1 0.8555 0.5000 0.7549 1
O O40 1 0.8871 0.0000 0.1775 1
O O41 1 0.8887 0.0000 0.6765 1
O O42 1 0.9302 0.5000 0.4754 1
O O43 1 0.9302 0.5000 0.9750 1
] | 2.686 | 0.5222 |
MP | Sr3YI9 | data_[Sr12Y4I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.3558]
_cell_length_b [7.7142]
_cell_length_c [32.9853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sr3YI9]
_chemical_formula_sum '[Sr12 Y4 I36]'
_cell_volume [2125.2382]
_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
[
Sr Sr0 2 0.1690 0.4820 0.5685 1
Sr Sr1 2 0.2101 0.4730 0.8082 1
Sr Sr2 2 0.2888 0.0203 0.6903 1
Sr Sr3 2 0.3232 0.0153 0.9307 1
Sr Sr4 2 0.6706 0.0329 0.5671 1
Sr Sr5 2 0.7009 0.0013 0.3083 1
Y Y6 2 0.8011 0.4807 0.6932 1
Y Y7 2 0.8288 0.4533 0.9334 1
I I8 2 0.0763 0.2461 0.9893 1
I I9 2 0.1280 0.3520 0.4015 1
I I10 2 0.1450 0.3844 0.2022 1
I I11 2 0.3259 0.1195 0.3013 1
I I12 2 0.3423 0.1579 0.0992 1
I I13 2 0.3897 0.2344 0.5109 1
I I14 2 0.5117 0.3228 0.6332 1
I I15 2 0.5132 0.3091 0.7480 1
I I16 2 0.5230 0.2989 0.8713 1
I I17 2 0.5949 0.2553 0.9882 1
I I18 2 0.6418 0.1671 0.2036 1
I I19 2 0.6507 0.2158 0.4018 1
I I20 2 0.8431 0.3923 0.2934 1
I I21 2 0.8456 0.3274 0.1062 1
I I22 2 0.8868 0.2947 0.5070 1
I I23 2 0.9821 0.2014 0.6314 1
I I24 2 0.9852 0.1797 0.7474 1
I I25 2 0.9915 0.1841 0.8726 1
] | 2.569 | 0.5119 |
MP | Ba2CaP4(H3O8)2 | data_[Ba4Ca2P8H12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
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 [5.5576]
_cell_length_b [10.3823]
_cell_length_c [12.4232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2CaP4(H3O8)2]
_chemical_formula_sum '[Ba4 Ca2 P8 H12 O32]'
_cell_volume [704.9013]
_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 4 0.1411 0.6551 0.8211 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
P P2 4 0.2339 0.1938 0.4457 1
P P3 4 0.4113 0.5074 0.2983 1
H H4 4 0.2886 0.0336 0.5648 1
H H5 4 0.3864 0.1728 0.2584 1
H H6 4 0.4386 0.6860 0.5609 1
O O7 4 0.0694 0.2291 0.0073 1
O O8 4 0.1662 0.1950 0.3212 1
O O9 4 0.1808 0.5081 0.3486 1
O O10 4 0.2375 0.0464 0.4810 1
O O11 4 0.3649 0.5572 0.6285 1
O O12 4 0.3680 0.0583 0.6849 1
O O13 4 0.4715 0.6566 0.2817 1
O O14 4 0.4854 0.7367 0.0188 1
] | 5.683 | 0.7053 |
MP | Os10C23S2O23 | data_[Os40C92S8O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.9248]
_cell_length_b [10.8742]
_cell_length_c [21.3738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Os10C23S2O23]
_chemical_formula_sum '[Os40 C92 S8 O92]'
_cell_volume [4267.9714]
_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
[
Os Os0 8 0.0054 0.3129 0.3794 1
Os Os1 8 0.0711 0.1037 0.1878 1
Os Os2 8 0.0794 0.0990 0.3763 1
Os Os3 8 0.1599 0.0377 0.8221 1
Os Os4 4 0.0000 0.0332 0.7500 1
Os Os5 4 0.0000 0.2291 0.2500 1
C C6 8 0.0033 0.1653 0.6918 1
C C7 8 0.0062 0.3246 0.4680 1
C C8 8 0.0617 0.9944 0.1160 1
C C9 8 0.0691 0.4346 0.1602 1
C C10 8 0.0813 0.4359 0.4088 1
C C11 8 0.1030 0.0372 0.9391 1
C C12 8 0.1364 0.1841 0.4638 1
C C13 8 0.1375 0.1870 0.1640 1
C C14 8 0.1669 0.1835 0.8595 1
C C15 8 0.1812 0.0885 0.7476 1
C C16 8 0.2385 0.4947 0.6160 1
C C17 4 0.0000 0.4048 0.2500 1
S S18 8 0.1246 0.2011 0.3066 1
O O19 8 0.0059 0.2496 0.6607 1
O O20 8 0.0066 0.3367 0.5222 1
O O21 8 0.0588 0.0713 0.5717 1
O O22 8 0.1151 0.4928 0.6867 1
O O23 8 0.1179 0.1174 0.9800 1
O O24 8 0.1251 0.4911 0.9253 1
O O25 8 0.1747 0.7774 0.0208 1
O O26 8 0.1771 0.4731 0.5828 1
O O27 8 0.1780 0.7672 0.6489 1
O O28 8 0.1793 0.2997 0.3335 1
O O29 8 0.2028 0.1357 0.7127 1
O O30 4 0.0000 0.4876 0.7500 1
] | 1.123 | 0.3364 |
MP | Ar | data_[Ar4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ar 3.24 0.7100 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6408]
_cell_length_b [5.6408]
_cell_length_c [5.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ar]
_chemical_formula_sum '[Ar4]'
_cell_volume [179.4798]
_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
[
Ar Ar0 4 0.0000 0.0000 0.0000 1
] | 8.513 | 0.8084 |
MP | Y2W2O9 | data_[Y8W8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [23.7654]
_cell_length_b [5.3780]
_cell_length_c [5.4938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Y2W2O9]
_chemical_formula_sum '[Y8 W8 O36]'
_cell_volume [702.1604]
_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
[
Y Y0 8 0.2026 0.2234 0.3876 1
W W1 8 0.0784 0.2513 0.8215 1
O O2 8 0.0606 0.0501 0.0709 1
O O3 8 0.0977 0.4599 0.4870 1
O O4 8 0.1517 0.1345 0.7768 1
O O5 8 0.2405 0.4943 0.1273 1
O O6 4 0.0000 0.3388 0.7500 1
] | 2.102 | 0.4662 |
MP | LiDyO2 | data_[Li4Dy4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2688]
_cell_length_b [6.1578]
_cell_length_c [6.3568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiDyO2]
_chemical_formula_sum '[Li4 Dy4 O8]'
_cell_volume [212.7650]
_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 0.2955 0.6572 0.0702 1
Dy Dy1 4 0.2312 0.1311 0.9755 1
O O2 4 0.0126 0.6749 0.3516 1
O O3 4 0.4508 0.1080 0.7643 1
] | 3.964 | 0.6155 |
MP | Sn3H28C9IN | data_[Sn24H224C72I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [16.5705]
_cell_length_b [16.5705]
_cell_length_c [16.5705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Sn3H28C9IN]
_chemical_formula_sum '[Sn24 H224 C72 I8 N8]'
_cell_volume [4549.9521]
_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
[
Sn Sn0 12 0.0364 0.2163 0.1657 1
Sn Sn1 12 0.0373 0.2880 0.6784 1
H H2 12 0.0011 0.8966 0.9371 1
H H3 12 0.0035 0.3911 0.8042 1
H H4 12 0.0077 0.1314 0.6410 1
H H5 12 0.0107 0.5678 0.3873 1
H H6 12 0.0214 0.0656 0.2931 1
H H7 12 0.0248 0.7543 0.1872 1
H H8 12 0.0276 0.8266 0.4352 1
H H9 12 0.0308 0.5343 0.7013 1
H H10 12 0.0335 0.2942 0.8424 1
H H11 12 0.0485 0.3280 0.2837 1
H H12 12 0.0552 0.1377 0.7378 1
H H13 12 0.0655 0.8073 0.6989 1
H H14 12 0.0661 0.3652 0.1021 1
H H15 12 0.0790 0.6017 0.3103 1
H H16 12 0.0818 0.2337 0.3236 1
H H17 12 0.0874 0.6413 0.4098 1
H H18 12 0.0917 0.8536 0.8959 1
H H19 12 0.1152 0.1458 0.6485 1
H H20 4 0.1913 0.1913 0.1913 1
H H21 4 0.1945 0.3055 0.6945 1
C C22 12 0.0020 0.8257 0.7037 1
C C23 12 0.0306 0.8408 0.9183 1
C C24 12 0.0355 0.2633 0.2868 1
C C25 12 0.0358 0.3118 0.0774 1
C C26 12 0.0449 0.6195 0.3640 1
C C27 12 0.0565 0.1597 0.6756 1
I I28 4 0.1998 0.8002 0.3002 1
I I29 4 0.2019 0.7019 0.7981 1
N N30 4 0.1553 0.1553 0.1553 1
N N31 4 0.1585 0.3415 0.6585 1
] | 2.763 | 0.5288 |
MP | AlHO2 | data_[Al4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4987]
_cell_length_b [2.8716]
_cell_length_c [4.4215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlHO2]
_chemical_formula_sum '[Al4 H4 O8]'
_cell_volume [120.6011]
_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
[
Al Al0 4 0.1440 0.7500 0.9541 1
H H1 4 0.0892 0.2500 0.4132 1
O O2 4 0.0539 0.2500 0.1977 1
O O3 4 0.1980 0.2500 0.7094 1
] | 5.546 | 0.6992 |
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 [P2_1]
_cell_length_a [5.6327]
_cell_length_b [5.3727]
_cell_length_c [5.8671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2FeF4]
_chemical_formula_sum '[Li4 Fe2 F8]'
_cell_volume [156.1037]
_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 0.1276 0.7029 0.1805 1
Li Li1 2 0.3472 0.6529 0.8225 1
Fe Fe2 2 0.2550 0.1722 0.5031 1
F F3 2 0.0106 0.4998 0.3789 1
F F4 2 0.0152 0.5345 0.8551 1
F F5 2 0.4590 0.8244 0.5969 1
F F6 2 0.4933 0.8222 0.1472 1
] | 3.829 | 0.607 |
MP | Rb4PbO4 | data_[Rb16Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0152]
_cell_length_b [19.6631]
_cell_length_c [6.9988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb4PbO4]
_chemical_formula_sum '[Rb16 Pb4 O16]'
_cell_volume [889.5762]
_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 0.1932 0.6900 0.1812 1
Rb Rb1 4 0.2194 0.0156 0.7549 1
Rb Rb2 4 0.3017 0.2157 0.8218 1
Rb Rb3 4 0.3592 0.0816 0.2875 1
Pb Pb4 4 0.2475 0.6231 0.6904 1
O O5 4 0.0304 0.1693 0.0138 1
O O6 4 0.2072 0.5466 0.8840 1
O O7 4 0.4175 0.5938 0.5103 1
O O8 4 0.4393 0.6946 0.9081 1
] | 1.589 | 0.4056 |
MP | SiO2 | data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.2907]
_cell_length_b [14.1136]
_cell_length_c [26.1866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1955.3571]
_cell_formula_units_Z [32]
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
[
Si Si0 8 0.0000 0.0400 0.5587 1
Si Si1 8 0.0000 0.0535 0.1060 1
Si Si2 8 0.0000 0.1391 0.2162 1
Si Si3 4 0.0000 0.2500 0.0447 1
Si Si4 4 0.0000 0.2500 0.5255 1
O O5 16 0.2499 0.0043 0.9114 1
O O6 8 0.0000 0.0679 0.1675 1
O O7 8 0.0000 0.1552 0.5604 1
O O8 8 0.0000 0.1570 0.0801 1
O O9 8 0.2496 0.7500 0.5098 1
O O10 8 0.2500 0.1176 0.2500 1
O O11 4 0.0000 0.0000 0.5000 1
O O12 4 0.0000 0.2500 0.1976 1
] | 5.462 | 0.6953 |
MP | Li4Ti3Mn6O18 | data_[Li8Ti6Mn12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.9094]
_cell_length_b [9.0432]
_cell_length_c [25.9241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li4Ti3Mn6O18]
_chemical_formula_sum '[Li8 Ti6 Mn12 O36]'
_cell_volume [682.0578]
_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 0.5000 0.0444 0.7023 1
Li Li1 2 0.5000 0.0554 0.4875 1
Li Li2 2 0.5000 0.4449 0.5177 1
Li Li3 2 0.5000 0.4470 0.3049 1
Ti Ti4 2 0.0000 0.3955 0.6931 1
Ti Ti5 2 0.5000 0.2474 0.3964 1
Ti Ti6 2 0.5000 0.2499 0.6030 1
Mn Mn7 2 0.0000 0.1002 0.0870 1
Mn Mn8 2 0.0000 0.1023 0.3072 1
Mn Mn9 2 0.0000 0.4001 0.9128 1
Mn Mn10 2 0.5000 0.2266 0.8081 1
Mn Mn11 2 0.5000 0.2520 0.0003 1
Mn Mn12 2 0.5000 0.2650 0.1924 1
O O13 2 0.0000 0.0998 0.7824 1
O O14 2 0.0000 0.1079 0.0001 1
O O15 2 0.0000 0.1391 0.1677 1
O O16 2 0.0000 0.1896 0.4396 1
O O17 2 0.0000 0.1986 0.6570 1
O O18 2 0.0000 0.2978 0.3407 1
O O19 2 0.0000 0.3074 0.5588 1
O O20 2 0.0000 0.3523 0.8335 1
O O21 2 0.0000 0.3958 0.2138 1
O O22 2 0.0000 0.3966 0.9999 1
O O23 2 0.5000 0.0444 0.5826 1
O O24 2 0.5000 0.0605 0.3551 1
O O25 2 0.5000 0.1459 0.2616 1
O O26 2 0.5000 0.2406 0.0751 1
O O27 2 0.5000 0.2619 0.9258 1
O O28 2 0.5000 0.3497 0.7386 1
O O29 2 0.5000 0.4357 0.6425 1
O O30 2 0.5000 0.4535 0.4127 1
] | 0.591 | 0.2285 |
MP | NaAuCl4 | data_[Na16Au16Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6081]
_cell_length_b [11.5849]
_cell_length_c [21.4055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaAuCl4]
_chemical_formula_sum '[Na16 Au16 Cl64]'
_cell_volume [2752.9495]
_cell_formula_units_Z [16]
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 4 0.1006 0.6689 0.6964 1
Na Na1 4 0.2623 0.1286 0.0541 1
Na Na2 4 0.3000 0.6152 0.0557 1
Na Na3 4 0.3857 0.1181 0.8051 1
Au Au4 4 0.0706 0.1109 0.4424 1
Au Au5 4 0.0916 0.2107 0.1885 1
Au Au6 4 0.3746 0.6263 0.4472 1
Au Au7 4 0.3925 0.0138 0.2984 1
Cl Cl8 4 0.0561 0.1890 0.9393 1
Cl Cl9 4 0.0662 0.0676 0.1093 1
Cl Cl10 4 0.0835 0.5891 0.9448 1
Cl Cl11 4 0.1028 0.6811 0.3061 1
Cl Cl12 4 0.1205 0.6040 0.1327 1
Cl Cl13 4 0.1215 0.1463 0.7681 1
Cl Cl14 4 0.1932 0.5029 0.7973 1
Cl Cl15 4 0.2622 0.1236 0.5163 1
Cl Cl16 4 0.2815 0.6335 0.5300 1
Cl Cl17 4 0.2875 0.2382 0.1835 1
Cl Cl18 4 0.3432 0.0725 0.9379 1
Cl Cl19 4 0.3648 0.6298 0.7189 1
Cl Cl20 4 0.4051 0.5290 0.1962 1
Cl Cl21 4 0.4052 0.6762 0.9536 1
Cl Cl22 4 0.4236 0.1589 0.3764 1
Cl Cl23 4 0.4722 0.6150 0.3669 1
] | 1.606 | 0.4079 |
MP | TlSO3F | data_[Tl4S4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [Pnma]
_cell_length_a [5.4340]
_cell_length_b [5.7100]
_cell_length_c [14.0294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlSO3F]
_chemical_formula_sum '[Tl4 S4 O12 F4]'
_cell_volume [435.3014]
_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
[
Tl Tl0 4 0.0426 0.7500 0.1332 1
S S1 4 0.0793 0.2500 0.3721 1
O O2 8 0.0119 0.0338 0.3238 1
O O3 4 0.1770 0.7500 0.9158 1
F F4 4 0.1044 0.7500 0.5348 1
] | 4.454 | 0.6443 |
MP | Re2S2NCl11 | data_[Re8S8N4Cl44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4950]
_cell_length_b [13.3650]
_cell_length_c [11.9509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Re2S2NCl11]
_chemical_formula_sum '[Re8 S8 N4 Cl44]'
_cell_volume [1903.0987]
_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
[
Re Re0 8 0.0974 0.1737 0.7186 1
S S1 8 0.0760 0.3224 0.3739 1
N N2 4 0.0000 0.2947 0.2500 1
Cl Cl3 8 0.0788 0.2477 0.8979 1
Cl Cl4 8 0.0860 0.4721 0.3971 1
Cl Cl5 8 0.1167 0.1046 0.5482 1
Cl Cl6 8 0.1880 0.3184 0.6885 1
Cl Cl7 8 0.2355 0.3978 0.1707 1
Cl Cl8 4 0.0000 0.0240 0.7500 1
] | 0.374 | 0.1687 |
MP | Sb11F43 | data_[Sb22F86]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7727]
_cell_length_b [9.2891]
_cell_length_c [16.9578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb11F43]
_chemical_formula_sum '[Sb22 F86]'
_cell_volume [1778.4543]
_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
[
Sb Sb0 4 0.0704 0.1717 0.7671 1
Sb Sb1 4 0.1565 0.5146 0.9610 1
Sb Sb2 4 0.2748 0.7484 0.2516 1
Sb Sb3 4 0.3394 0.2340 0.1524 1
Sb Sb4 4 0.4375 0.2388 0.4234 1
Sb Sb5 2 0.0000 0.0000 0.0000 1
F F6 4 0.0248 0.6092 0.8497 1
F F7 4 0.0285 0.1323 0.2312 1
F F8 4 0.0570 0.6942 0.5031 1
F F9 4 0.0715 0.0408 0.9140 1
F F10 4 0.0974 0.1571 0.3981 1
F F11 4 0.1104 0.6753 0.7106 1
F F12 4 0.1463 0.0566 0.0791 1
F F13 4 0.2065 0.5638 0.2596 1
F F14 4 0.2084 0.2180 0.7072 1
F F15 4 0.2235 0.1420 0.5561 1
F F16 4 0.2636 0.7056 0.8594 1
F F17 4 0.2699 0.7027 0.1415 1
F F18 4 0.3005 0.1408 0.8889 1
F F19 4 0.3250 0.0790 0.4164 1
F F20 4 0.3287 0.5624 0.7388 1
F F21 4 0.4096 0.0829 0.6855 1
F F22 4 0.4283 0.2040 0.3091 1
F F23 4 0.4319 0.6742 0.2982 1
F F24 4 0.4348 0.2377 0.0370 1
F F25 4 0.4349 0.6071 0.0427 1
F F26 4 0.4593 0.6025 0.5692 1
F F27 2 0.0000 0.0000 0.5000 1
] | 3.623 | 0.5936 |
MP | FePt(CN)6 | data_[Fe4Pt4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1460]
_cell_length_b [10.1460]
_cell_length_c [10.1460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [FePt(CN)6]
_chemical_formula_sum '[Fe4 Pt4 C24 N24]'
_cell_volume [1044.4327]
_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
[
Fe Fe0 4 0.0000 0.0000 0.5000 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
C C2 24 0.0000 0.0000 0.1991 1
N N3 24 0.0000 0.0000 0.3138 1
] | 2.229 | 0.4794 |
MP | BaCaI4 | data_[Ba4Ca4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.0832]
_cell_length_b [22.0915]
_cell_length_c [8.3008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba4 Ca4 I16]'
_cell_volume [1115.5101]
_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 0.0000 0.1625 0.4205 1
Ca Ca1 4 0.0000 0.4090 0.5012 1
I I2 4 0.0000 0.0905 0.0335 1
I I3 4 0.0000 0.2874 0.7065 1
I I4 4 0.0000 0.3310 0.1903 1
I I5 4 0.0000 0.4605 0.8576 1
] | 3.69 | 0.598 |
MP | ZrS2 | data_[Zr1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6909]
_cell_length_b [3.6909]
_cell_length_c [6.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrS2]
_chemical_formula_sum '[Zr1 S2]'
_cell_volume [77.9966]
_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
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2204 1
] | 1.042 | 0.3224 |
MP | NaSbO3 | data_[Na6Sb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1053]
_cell_length_b [8.1645]
_cell_length_c [8.2476]
_cell_angle_alpha [109.3993]
_cell_angle_beta [109.3194]
_cell_angle_gamma [108.4516]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaSbO3]
_chemical_formula_sum '[Na6 Sb6 O18]'
_cell_volume [426.4462]
_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 0.0141 0.9825 0.3221 1
Na Na1 2 0.3294 0.3480 0.2982 1
Na Na2 1 0.0000 0.5000 0.0000 1
Na Na3 1 0.5000 0.0000 0.0000 1
Sb Sb4 2 0.1593 0.6633 0.5011 1
Sb Sb5 2 0.3402 0.5033 0.8405 1
Sb Sb6 2 0.4987 0.8402 0.3372 1
O O7 2 0.0101 0.3630 0.3664 1
O O8 2 0.0479 0.3347 0.7178 1
O O9 2 0.2744 0.9564 0.6609 1
O O10 2 0.2826 0.6220 0.3284 1
O O11 2 0.3355 0.7198 0.0461 1
O O12 2 0.3368 0.2948 0.6187 1
O O13 2 0.3587 0.3631 0.0034 1
O O14 2 0.3618 0.0086 0.3645 1
O O15 2 0.3838 0.6728 0.7141 1
] | 2.239 | 0.4804 |
MP | Ba2ThS6 | data_[Ba4Th2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [5.5494]
_cell_length_b [5.5494]
_cell_length_c [16.1887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Ba2ThS6]
_chemical_formula_sum '[Ba4 Th2 S12]'
_cell_volume [498.5384]
_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 4 0.0000 0.0000 0.1366 1
Th Th1 2 0.0000 0.0000 0.5000 1
S S2 8 0.0000 0.1885 0.6675 1
S S3 4 0.0000 0.5000 0.4737 1
] | 1.309 | 0.3661 |
MP | Cr2Fe3(SiO4)3 | data_[Cr16Fe24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [Ia-3d]
_cell_length_a [11.8465]
_cell_length_b [11.8465]
_cell_length_c [11.8465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cr2Fe3(SiO4)3]
_chemical_formula_sum '[Cr16 Fe24 Si24 O96]'
_cell_volume [1662.5394]
_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
[
Cr Cr0 16 0.0000 0.0000 0.0000 1
Fe Fe1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0349 0.0523 0.6569 1
] | 3.174 | 0.5617 |
MP | Ca14AlSb11 | data_[Ca112Al8Sb88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [16.7379]
_cell_length_b [16.7379]
_cell_length_c [22.4988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ca14AlSb11]
_chemical_formula_sum '[Ca112 Al8 Sb88]'
_cell_volume [6303.2241]
_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
[
Ca Ca0 32 0.0227 0.1272 0.1314 1
Ca Ca1 32 0.0436 0.1765 0.7958 1
Ca Ca2 32 0.1583 0.1809 0.5330 1
Ca Ca3 16 0.1455 0.2500 0.3750 1
Al Al4 8 0.0000 0.0000 0.0000 1
Sb Sb5 32 0.0039 0.1372 0.4339 1
Sb Sb6 32 0.1304 0.2251 0.6724 1
Sb Sb7 16 0.1354 0.1354 0.2500 1
Sb Sb8 8 0.0000 0.0000 0.2500 1
] | 0.59 | 0.2283 |
MP | Na2CuP2O7 | data_[Na8Cu4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [C2/c]
_cell_length_a [14.8398]
_cell_length_b [5.8384]
_cell_length_c [8.1330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2CuP2O7]
_chemical_formula_sum '[Na8 Cu4 P8 O28]'
_cell_volume [639.3466]
_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 8 0.2282 0.1419 0.7995 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
P P2 8 0.1048 0.3381 0.3438 1
O O3 8 0.1020 0.2120 0.5085 1
O O4 8 0.1091 0.1677 0.2003 1
O O5 8 0.1876 0.4878 0.8984 1
O O6 4 0.0000 0.4765 0.2500 1
] | 0.498 | 0.2045 |
MP | PHPbO4 | data_[P2H2Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.7895]
_cell_length_b [6.6349]
_cell_length_c [5.8530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [PHPbO4]
_chemical_formula_sum '[P2 H2 Pb2 O8]'
_cell_volume [184.7132]
_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
[
P P0 2 0.4945 0.2106 0.2501 1
H H1 2 0.5033 0.4883 0.0016 1
Pb Pb2 2 0.9989 0.2016 0.7462 1
O O3 2 0.2583 0.0783 0.1250 1
O O4 2 0.3713 0.3499 0.4277 1
O O5 2 0.6188 0.3462 0.0631 1
O O6 2 0.7387 0.0834 0.3715 1
] | 3.863 | 0.6092 |
MP | TaBO4 | data_[Ta4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.2823]
_cell_length_b [6.2823]
_cell_length_c [5.5268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TaBO4]
_chemical_formula_sum '[Ta4 B4 O16]'
_cell_volume [218.1265]
_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
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1779 0.3242 1
] | 3.451 | 0.5818 |
MP | KNaZnP2O7 | data_[K4Na4Zn4P8O28]
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
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5465]
_cell_length_b [7.3734]
_cell_length_c [14.8392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNaZnP2O7]
_chemical_formula_sum '[K4 Na4 Zn4 P8 O28]'
_cell_volume [710.6603]
_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 0.2029 0.7074 0.1030 1
Na Na1 4 0.2598 0.5232 0.8876 1
Zn Zn2 4 0.2093 0.0197 0.8788 1
P P3 4 0.1780 0.2186 0.2028 1
P P4 4 0.4243 0.2145 0.0990 1
O O5 4 0.0383 0.1405 0.6248 1
O O6 4 0.0898 0.0234 0.1823 1
O O7 4 0.2601 0.2370 0.8193 1
O O8 4 0.2971 0.0561 0.0273 1
O O9 4 0.3407 0.6832 0.3492 1
O O10 4 0.3659 0.0979 0.5514 1
O O11 4 0.3920 0.2033 0.2001 1
] | 4.403 | 0.6414 |
MP | NaBrO3 | data_[Na4Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.8200]
_cell_length_b [6.8200]
_cell_length_c [6.8200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [NaBrO3]
_chemical_formula_sum '[Na4 Br4 O12]'
_cell_volume [317.2148]
_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 4 0.0785 0.0785 0.0785 1
Br Br1 4 0.0957 0.5957 0.9043 1
O O2 12 0.0018 0.2147 0.4013 1
] | 4.481 | 0.6458 |
MP | GaB2N3 | data_[Ga8B16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.8330]
_cell_length_b [8.7559]
_cell_length_c [11.4897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GaB2N3]
_chemical_formula_sum '[Ga8 B16 N24]'
_cell_volume [486.2067]
_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 0.1246 0.0402 0.6117 1
B B1 8 0.0918 0.2743 0.0501 1
B B2 8 0.2348 0.1788 0.2915 1
N N3 8 0.1323 0.2946 0.3745 1
N N4 8 0.1859 0.1245 0.9965 1
N N5 4 0.0000 0.0699 0.2500 1
N N6 4 0.0000 0.3274 0.7500 1
] | 3.236 | 0.5663 |
MP | Mg3(GaN2)2 | data_[Mg12Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6809]
_cell_length_b [7.8677]
_cell_length_c [5.3603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3(GaN2)2]
_chemical_formula_sum '[Mg12 Ga8 N16]'
_cell_volume [408.2615]
_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
[
Mg Mg0 8 0.1123 0.1275 0.0627 1
Mg Mg1 4 0.0000 0.3665 0.7500 1
Ga Ga2 8 0.1977 0.3805 0.3776 1
N N3 8 0.1075 0.1637 0.5003 1
N N4 8 0.1550 0.4020 0.0264 1
] | 1.543 | 0.3995 |
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