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 | H12OsSN4O7 | data_[H48Os4S4N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3976]
_cell_length_b [6.1520]
_cell_length_c [12.0017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12OsSN4O7]
_chemical_formula_sum '[H48 Os4 S4 N16 O28]'
_cell_volume [976.2282]
_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 0.0167 0.1953 0.3449 1
H H1 4 0.0739 0.6345 0.7144 1
H H2 4 0.1006 0.6791 0.1246 1
H H3 4 0.1636 0.1605 0.9235 1
H H4 4 0.1731 0.6131 0.4323 1
H H5 4 0.1994 0.0479 0.0471 1
H H6 4 0.3572 0.7246 0.3637 1
H H7 4 0.3786 0.6410 0.9866 1
H H8 4 0.3894 0.6449 0.6543 1
H H9 4 0.3975 0.1232 0.1645 1
H H10 4 0.4611 0.6191 0.8986 1
H H11 4 0.4970 0.5321 0.7190 1
Os Os12 2 0.0000 0.0000 0.0000 1
Os Os13 2 0.5000 0.0000 0.0000 1
S S14 4 0.2861 0.0296 0.6622 1
N N15 4 0.0450 0.7147 0.6409 1
N N16 4 0.1527 0.0248 0.9711 1
N N17 4 0.4133 0.7256 0.9294 1
N N18 4 0.4375 0.5157 0.6525 1
O O19 4 0.0183 0.2266 0.0896 1
O O20 4 0.1514 0.0272 0.3783 1
O O21 4 0.2305 0.5817 0.0568 1
O O22 4 0.2548 0.2415 0.1691 1
O O23 4 0.2619 0.6028 0.2577 1
O O24 4 0.3979 0.0176 0.6581 1
O O25 4 0.4040 0.1786 0.9407 1
] | 0.808 | 0.2776 |
MP | Mg3H4O5 | data_[Mg3H4O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1300]
_cell_length_b [3.1300]
_cell_length_c [12.4196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg3H4O5]
_chemical_formula_sum '[Mg3 H4 O5]'
_cell_volume [105.3750]
_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 2 0.3333 0.6667 0.0986 1
Mg Mg1 1 0.0000 0.0000 0.5000 1
H H2 2 0.3333 0.6667 0.3371 1
H H3 2 0.3333 0.6667 0.7389 1
O O4 2 0.3333 0.6667 0.8171 1
O O5 2 0.3333 0.6667 0.4151 1
O O6 1 0.0000 0.0000 0.0000 1
] | 3.576 | 0.5904 |
MP | Cs2LiScCl6 | data_[Cs12Li6Sc6Cl36]
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
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4561]
_cell_length_b [7.4561]
_cell_length_c [36.4617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2LiScCl6]
_chemical_formula_sum '[Cs12 Li6 Sc6 Cl36]'
_cell_volume [1755.4496]
_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
[
Cs Cs0 6 0.0000 0.0000 0.1262 1
Cs Cs1 6 0.0000 0.0000 0.2890 1
Li Li2 6 0.0000 0.0000 0.4112 1
Sc Sc3 3 -0.0000 -0.0000 0.5000 1
Sc Sc4 3 0.0000 0.0000 0.0000 1
Cl Cl5 18 0.0133 0.5066 0.7062 1
Cl Cl6 18 0.0260 0.5130 0.1251 1
] | 3.815 | 0.6062 |
MP | Li5Cr3FeO8 | data_[Li20Cr12Fe4O32]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4496]
_cell_length_b [8.6009]
_cell_length_c [8.6121]
_cell_angle_alpha [89.6519]
_cell_angle_beta [89.9614]
_cell_angle_gamma [89.9539]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Cr3FeO8]
_chemical_formula_sum '[Li20 Cr12 Fe4 O32]'
_cell_volume [625.8688]
_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 1 0.0916 0.0782 0.9130 1
Li Li1 1 0.1007 0.8857 0.1232 1
Li Li2 1 0.1191 0.6565 0.3956 1
Li Li3 1 0.1300 0.3986 0.6014 1
Li Li4 1 0.2260 0.2423 0.7728 1
Li Li5 1 0.3050 0.6947 0.1890 1
Li Li6 1 0.3428 0.8850 0.3545 1
Li Li7 1 0.3740 0.1472 0.6023 1
Li Li8 1 0.4058 0.3926 0.8635 1
Li Li9 1 0.4545 0.5569 0.0468 1
Li Li10 1 0.5228 0.9771 0.5079 1
Li Li11 1 0.6163 0.1489 0.3540 1
Li Li12 1 0.6309 0.3538 0.0932 1
Li Li13 1 0.6523 0.6286 0.8600 1
Li Li14 1 0.6580 0.8388 0.6725 1
Li Li15 1 0.8143 0.3039 0.2895 1
Li Li16 1 0.8691 0.1156 0.0965 1
Li Li17 1 0.8750 0.8665 0.8843 1
Li Li18 1 0.8833 0.6532 0.6334 1
Li Li19 1 0.9296 0.4561 0.4410 1
Cr Cr20 1 0.1245 0.1306 0.3706 1
Cr Cr21 1 0.1250 0.6284 0.8709 1
Cr Cr22 1 0.1250 0.3776 0.1181 1
Cr Cr23 1 0.3747 0.1281 0.1204 1
Cr Cr24 1 0.3751 0.6308 0.6230 1
Cr Cr25 1 0.3753 0.8766 0.8750 1
Cr Cr26 1 0.6254 0.6331 0.3741 1
Cr Cr27 1 0.6255 0.8800 0.1229 1
Cr Cr28 1 0.6256 0.3805 0.6205 1
Cr Cr29 1 0.8735 0.8840 0.3715 1
Cr Cr30 1 0.8755 0.1305 0.6205 1
Cr Cr31 1 0.8769 0.3794 0.8671 1
Fe Fe32 1 0.1270 0.8858 0.6260 1
Fe Fe33 1 0.3749 0.3846 0.3668 1
Fe Fe34 1 0.6233 0.1248 0.8649 1
Fe Fe35 1 0.8750 0.6276 0.1233 1
O O36 1 0.1135 0.8923 0.3673 1
O O37 1 0.1169 0.3909 0.8814 1
O O38 1 0.1204 0.6141 0.1088 1
O O39 1 0.1204 0.1383 0.6077 1
O O40 1 0.1243 0.3700 0.3584 1
O O41 1 0.1333 0.1384 0.1325 1
O O42 1 0.1335 0.8631 0.8786 1
O O43 1 0.1342 0.6299 0.6313 1
O O44 1 0.3686 0.6371 0.8610 1
O O45 1 0.3691 0.1145 0.8822 1
O O46 1 0.3700 0.1208 0.3644 1
O O47 1 0.3701 0.3647 0.1132 1
O O48 1 0.3801 0.3865 0.6294 1
O O49 1 0.3806 0.8698 0.6375 1
O O50 1 0.3809 0.6384 0.3872 1
O O51 1 0.3817 0.8894 0.1141 1
O O52 1 0.6166 0.1206 0.1210 1
O O53 1 0.6171 0.6187 0.6128 1
O O54 1 0.6172 0.8721 0.8882 1
O O55 1 0.6265 0.3924 0.3816 1
O O56 1 0.6294 0.6421 0.1383 1
O O57 1 0.6298 0.1423 0.6139 1
O O58 1 0.6335 0.8701 0.3598 1
O O59 1 0.6360 0.3849 0.8593 1
O O60 1 0.8638 0.8842 0.1329 1
O O61 1 0.8668 0.3692 0.6307 1
O O62 1 0.8674 0.6499 0.3797 1
O O63 1 0.8752 0.1395 0.8572 1
O O64 1 0.8758 0.8935 0.6112 1
O O65 1 0.8829 0.3713 0.1009 1
O O66 1 0.8835 0.1207 0.3825 1
O O67 1 0.8868 0.6184 0.8666 1
] | 2.405 | 0.4967 |
MP | NbNi3(PO4)4 | data_[Nb1Ni3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9116]
_cell_length_b [5.8961]
_cell_length_c [10.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbNi3(PO4)4]
_chemical_formula_sum '[Nb1 Ni3 P4 O16]'
_cell_volume [289.7343]
_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
[
Nb Nb0 1 0.0268 0.5000 0.7237 1
Ni Ni1 1 0.4573 0.5000 0.2306 1
Ni Ni2 1 0.5420 0.0000 0.7778 1
Ni Ni3 1 0.9689 0.0000 0.2694 1
P P4 1 0.0696 0.0000 0.5906 1
P P5 1 0.4063 0.0000 0.0978 1
P P6 1 0.6043 0.5000 0.9124 1
P P7 1 0.9161 0.5000 0.3926 1
O O8 2 0.2120 0.2064 0.6735 1
O O9 2 0.2636 0.2047 0.1687 1
O O10 2 0.7500 0.3012 0.8314 1
O O11 2 0.7652 0.2939 0.3308 1
O O12 1 0.1635 0.0000 0.4489 1
O O13 1 0.2219 0.5000 0.3902 1
O O14 1 0.2991 0.5000 0.8725 1
O O15 1 0.3433 0.0000 0.9466 1
O O16 1 0.6629 0.5000 0.0577 1
O O17 1 0.7176 0.0000 0.1123 1
O O18 1 0.7671 0.0000 0.6152 1
O O19 1 0.8519 0.5000 0.5528 1
] | 0.001 | 0.0017 |
MP | CaMg14SiO16 | data_[Ca1Mg14Si1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3548]
_cell_length_b [8.6445]
_cell_length_c [8.6762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaMg14SiO16]
_chemical_formula_sum '[Ca1 Mg14 Si1 O16]'
_cell_volume [326.6181]
_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
Mg Mg1 4 0.0000 0.2525 0.2552 1
Mg Mg2 2 0.5000 0.0000 0.2558 1
Mg Mg3 2 0.5000 0.2507 0.5000 1
Mg Mg4 2 0.5000 0.2535 0.0000 1
Mg Mg5 2 0.5000 0.5000 0.2530 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Si Si8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2503 0.2491 1
O O10 2 0.0000 0.0000 0.2638 1
O O11 2 0.0000 0.2502 0.5000 1
O O12 2 0.0000 0.2568 0.0000 1
O O13 2 0.0000 0.5000 0.2646 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.189 | 0.1038 |
MP | FeP4O11 | data_[Fe4P16O44]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3153]
_cell_length_b [9.3646]
_cell_length_c [10.8246]
_cell_angle_alpha [109.0884]
_cell_angle_beta [108.2285]
_cell_angle_gamma [90.7744]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeP4O11]
_chemical_formula_sum '[Fe4 P16 O44]'
_cell_volume [840.4901]
_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 2 0.2278 0.7697 0.5010 1
Fe Fe1 2 0.2559 0.2789 0.0204 1
P P2 2 0.0897 0.9461 0.7536 1
P P3 2 0.0964 0.7273 0.9112 1
P P4 2 0.0977 0.4043 0.7597 1
P P5 2 0.2367 0.0761 0.3883 1
P P6 2 0.2629 0.4144 0.5573 1
P P7 2 0.4146 0.6094 0.2848 1
P P8 2 0.4317 0.7498 0.0736 1
P P9 2 0.4403 0.0875 0.2282 1
O O10 2 0.0303 0.2630 0.0342 1
O O11 2 0.0537 0.6900 0.3060 1
O O12 2 0.0817 0.8333 0.6163 1
O O13 2 0.0828 0.5852 0.7774 1
O O14 2 0.0876 0.0287 0.2545 1
O O15 2 0.1354 0.8663 0.8723 1
O O16 2 0.1832 0.3601 0.6445 1
O O17 2 0.1877 0.0953 0.8200 1
O O18 2 0.1969 0.5310 0.5008 1
O O19 2 0.2068 0.4083 0.8951 1
O O20 2 0.2383 0.0129 0.4967 1
O O21 2 0.2500 0.7293 0.0320 1
O O22 2 0.2611 0.2590 0.4368 1
O O23 2 0.2937 0.4805 0.1916 1
O O24 2 0.3153 0.1372 0.1328 1
O O25 2 0.3676 0.0275 0.3257 1
O O26 2 0.3896 0.7357 0.3996 1
O O27 2 0.4125 0.8140 0.6861 1
O O28 2 0.4355 0.4656 0.6506 1
O O29 2 0.4820 0.9265 0.1401 1
O O30 2 0.4848 0.6874 0.1966 1
O O31 2 0.4942 0.6815 0.9608 1
] | 4.329 | 0.6372 |
MP | B8O | data_[B48O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7975]
_cell_length_b [5.3177]
_cell_length_c [9.1459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [B8O]
_chemical_formula_sum '[B48 O6]'
_cell_volume [401.4830]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0382 0.2397 0.6050 1
B B1 4 0.0390 0.2648 0.0961 1
B B2 4 0.1658 0.6658 0.5028 1
B B3 4 0.1686 0.1695 0.9964 1
B B4 4 0.3305 0.1654 0.5081 1
B B5 4 0.3332 0.3302 0.9920 1
B B6 4 0.4583 0.2622 0.4018 1
B B7 4 0.4641 0.2194 0.8891 1
B B8 2 0.0375 0.5000 0.3390 1
B B9 2 0.0407 0.0000 0.8359 1
B B10 2 0.1660 0.5000 0.6701 1
B B11 2 0.1679 0.0000 0.1655 1
B B12 2 0.3293 0.0000 0.3367 1
B B13 2 0.3347 0.5000 0.8272 1
B B14 2 0.4595 0.5000 0.1584 1
B B15 2 0.4631 0.0000 0.6838 1
O O16 2 0.0662 0.5000 0.1881 1
O O17 2 0.0730 0.0000 0.6905 1
O O18 2 0.4292 0.5000 0.3098 1
] | 0.0 | 0.0 |
MP | KCaCO3F | data_[K1Ca1C1O3F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
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-6m2]
_cell_length_a [5.1642]
_cell_length_b [5.1642]
_cell_length_c [4.5073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [KCaCO3F]
_chemical_formula_sum '[K1 Ca1 C1 O3 F1]'
_cell_volume [104.1010]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Ca Ca1 1 0.3333 0.6667 0.5000 1
C C2 1 0.6667 0.3333 0.5000 1
O O3 3 0.3763 0.1882 0.5000 1
F F4 1 0.3333 0.6667 0.0000 1
] | 4.355 | 0.6387 |
MP | La3RuO7 | data_[La12Ru4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9120]
_cell_length_b [5.7679]
_cell_length_c [12.6326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La3RuO7]
_chemical_formula_sum '[La12 Ru4 O28]'
_cell_volume [628.7666]
_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 4 0.0008 0.5110 0.6414 1
La La1 4 0.2962 0.5180 0.9273 1
La La2 4 0.4300 0.0137 0.1317 1
Ru Ru3 4 0.2151 0.0452 0.6683 1
O O4 4 0.0087 0.5688 0.8305 1
O O5 4 0.1718 0.2376 0.0331 1
O O6 4 0.1911 0.7413 0.0771 1
O O7 4 0.2392 0.1484 0.2466 1
O O8 4 0.2511 0.6166 0.3082 1
O O9 4 0.4362 0.0523 0.6769 1
O O10 4 0.4931 0.2405 0.9887 1
] | 0.138 | 0.0822 |
MP | P3CN2Cl13 | data_[P12C4N8Cl52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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]
_cell_length_a [10.8862]
_cell_length_b [12.5781]
_cell_length_c [17.4558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [P3CN2Cl13]
_chemical_formula_sum '[P12 C4 N8 Cl52]'
_cell_volume [2369.6826]
_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 2 0.1424 0.5838 0.2934 1
P P1 2 0.1965 0.4957 0.0001 1
P P2 2 0.2123 0.9268 0.8505 1
P P3 2 0.2663 0.0001 0.5139 1
P P4 2 0.2786 0.4597 0.6602 1
P P5 2 0.3538 0.0604 0.1945 1
C C6 2 0.0087 0.9184 0.7476 1
C C7 2 0.4913 0.4128 0.7468 1
N N8 2 0.0321 0.5165 0.2508 1
N N9 2 0.1138 0.8832 0.7838 1
N N10 2 0.4024 0.9433 0.2140 1
N N11 2 0.4036 0.4779 0.7159 1
Cl Cl12 2 0.0492 0.5826 0.0300 1
Cl Cl13 2 0.0774 0.3202 0.3056 1
Cl Cl14 2 0.0897 0.3526 0.9233 1
Cl Cl15 2 0.1089 0.6328 0.3965 1
Cl Cl16 2 0.1181 0.8793 0.5325 1
Cl Cl17 2 0.1473 0.1149 0.4612 1
Cl Cl18 2 0.1487 0.3805 0.7064 1
Cl Cl19 2 0.1580 0.7127 0.2308 1
Cl Cl20 2 0.1726 0.0508 0.1666 1
Cl Cl21 2 0.1750 0.8669 0.9499 1
Cl Cl22 2 0.2018 0.5818 0.8876 1
Cl Cl23 2 0.2079 0.3844 0.1027 1
Cl Cl24 2 0.2107 0.6027 0.6338 1
Cl Cl25 2 0.2322 0.0831 0.8672 1
Cl Cl26 2 0.2639 0.0576 0.6372 1
Cl Cl27 2 0.2985 0.9128 0.4064 1
Cl Cl28 2 0.2989 0.3873 0.5617 1
Cl Cl29 2 0.3105 0.5183 0.3090 1
Cl Cl30 2 0.3501 0.5864 0.0551 1
Cl Cl31 2 0.3510 0.3332 0.9328 1
Cl Cl32 2 0.3771 0.8748 0.8320 1
Cl Cl33 2 0.3840 0.1674 0.2792 1
Cl Cl34 2 0.4215 0.1225 0.1043 1
Cl Cl35 2 0.4419 0.0912 0.5097 1
Cl Cl36 2 0.4604 0.8409 0.0388 1
Cl Cl37 2 0.4738 0.2760 0.7381 1
] | 0.011 | 0.0114 |
MP | Mg30FeBiO32 | data_[Mg30Fe1Bi1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6119]
_cell_length_b [8.6119]
_cell_length_c [8.6277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30FeBiO32]
_chemical_formula_sum '[Mg30 Fe1 Bi1 O32]'
_cell_volume [639.8799]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2457 0.2484 1
Mg Mg1 8 0.2416 0.5000 0.2569 1
Mg Mg2 4 0.2409 0.2409 0.0000 1
Mg Mg3 4 0.2482 0.2482 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Fe Fe8 1 0.0000 0.0000 0.0000 1
Bi Bi9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2514 0.2514 0.2488 1
O O11 4 0.0000 0.2526 0.5000 1
O O12 4 0.0000 0.2608 0.0000 1
O O13 4 0.0000 0.5000 0.2537 1
O O14 4 0.2343 0.5000 0.0000 1
O O15 4 0.2490 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2669 1
O O17 2 0.5000 0.5000 0.2670 1
] | 0.609 | 0.233 |
MP | CuAgS | data_[Cu4Ag4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9669]
_cell_length_b [6.8046]
_cell_length_c [8.4548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CuAgS]
_chemical_formula_sum '[Cu4 Ag4 S4]'
_cell_volume [228.2206]
_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
[
Cu Cu0 4 0.0000 0.4777 0.7500 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.1836 0.2500 1
] | 0.263 | 0.1319 |
MP | CdN6 | data_[Cd8N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.5957]
_cell_length_b [16.2678]
_cell_length_c [7.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdN6]
_chemical_formula_sum '[Cd8 N48]'
_cell_volume [852.0393]
_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
[
Cd Cd0 8 0.0784 0.1050 0.0765 1
N N1 8 0.0527 0.5331 0.6639 1
N N2 8 0.0792 0.5588 0.8035 1
N N3 8 0.0873 0.2368 0.9427 1
N N4 8 0.1017 0.5839 0.9403 1
N N5 8 0.1774 0.2101 0.3790 1
N N6 8 0.2372 0.6537 0.3115 1
] | 2.867 | 0.5375 |
MP | Li4MnSi2O7 | data_[Li16Mn4Si8O28]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.4886]
_cell_length_b [5.4904]
_cell_length_c [8.1622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li4MnSi2O7]
_chemical_formula_sum '[Li16 Mn4 Si8 O28]'
_cell_volume [601.8210]
_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 0.2236 0.3547 0.0531 1
Li Li1 4 0.2934 0.1774 0.4057 1
Li Li2 4 0.4219 0.1586 0.1244 1
Li Li3 4 0.4952 0.3098 0.4788 1
Mn Mn4 4 0.1493 0.1614 0.7008 1
Si Si5 4 0.0738 0.3345 0.3286 1
Si Si6 4 0.3653 0.3300 0.7633 1
O O7 4 0.0427 0.3799 0.7947 1
O O8 4 0.1068 0.1966 0.1628 1
O O9 4 0.1650 0.3132 0.4754 1
O O10 4 0.2792 0.1886 0.8599 1
O O11 4 0.3371 0.3853 0.2299 1
O O12 4 0.3885 0.1843 0.5977 1
O O13 4 0.4738 0.3144 0.8951 1
] | 3.412 | 0.579 |
MP | RbCaBr3 | data_[Rb1Ca1Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.7367]
_cell_length_b [5.7367]
_cell_length_c [5.7367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbCaBr3]
_chemical_formula_sum '[Rb1 Ca1 Br3]'
_cell_volume [188.7922]
_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
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Br Br2 3 0.0000 0.0000 0.5000 1
] | 4.084 | 0.6229 |
MP | LiSi3BiO8 | data_[Li8Si24Bi8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.5475]
_cell_length_b [12.9298]
_cell_length_c [12.9576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiSi3BiO8]
_chemical_formula_sum '[Li8 Si24 Bi8 O64]'
_cell_volume [1402.6147]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1316 0.0664 0.3766 1
Li Li1 4 0.2250 0.3619 0.1766 1
Si Si2 4 0.1380 0.4145 0.4015 1
Si Si3 4 0.2414 0.1315 0.1620 1
Si Si4 4 0.2661 0.3819 0.8351 1
Si Si5 4 0.2694 0.1424 0.8286 1
Si Si6 4 0.3623 0.0862 0.6039 1
Si Si7 4 0.3799 0.4443 0.6230 1
Bi Bi8 4 0.0087 0.2019 0.5662 1
Bi Bi9 4 0.4130 0.2303 0.4160 1
O O10 4 0.0360 0.3859 0.0861 1
O O11 4 0.0440 0.1219 0.1296 1
O O12 4 0.1329 0.4621 0.8671 1
O O13 4 0.1391 0.0724 0.8632 1
O O14 4 0.1918 0.2641 0.8324 1
O O15 4 0.2269 0.3424 0.3281 1
O O16 4 0.2453 0.1437 0.5001 1
O O17 4 0.2509 0.4003 0.5200 1
O O18 4 0.2895 0.2379 0.1103 1
O O19 4 0.2925 0.4139 0.7195 1
O O20 4 0.2948 0.1382 0.7048 1
O O21 4 0.2951 0.1287 0.2912 1
O O22 4 0.3251 0.0369 0.1095 1
O O23 4 0.4094 0.4325 0.1276 1
O O24 4 0.4351 0.3790 0.9175 1
O O25 4 0.4562 0.1312 0.9034 1
] | 3.539 | 0.5879 |
MP | LiMnV(PO4)3 | data_[Li2Mn2V2P6O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2544]
_cell_length_b [8.2860]
_cell_length_c [8.8321]
_cell_angle_alpha [89.7986]
_cell_angle_beta [63.5232]
_cell_angle_gamma [60.8301]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnV(PO4)3]
_chemical_formula_sum '[Li2 Mn2 V2 P6 O24]'
_cell_volume [454.1375]
_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 0.0558 0.2618 0.8698 1
Li Li1 1 0.8192 0.9387 0.8822 1
Mn Mn2 1 0.2966 0.8418 0.5636 1
Mn Mn3 1 0.7139 0.1493 0.4287 1
V V4 1 0.2965 0.3549 0.0542 1
V V5 1 0.6833 0.6573 0.9542 1
P P6 1 0.2048 0.5410 0.7537 1
P P7 1 0.2120 0.7450 0.2512 1
P P8 1 0.4996 0.9694 0.7443 1
P P9 1 0.5018 0.0333 0.2508 1
P P10 1 0.7769 0.2608 0.7521 1
P P11 1 0.7948 0.4533 0.2476 1
O O12 1 0.0052 0.8732 0.2558 1
O O13 1 0.0071 0.4562 0.1786 1
O O14 1 0.1304 0.7503 0.7465 1
O O15 1 0.2022 0.7723 0.4260 1
O O16 1 0.2667 0.5107 0.9017 1
O O17 1 0.2962 0.5264 0.1859 1
O O18 1 0.3174 0.1661 0.8888 1
O O19 1 0.3555 0.1733 0.1798 1
O O20 1 0.3628 0.0055 0.4170 1
O O21 1 0.3833 0.8808 0.7247 1
O O22 1 0.3865 0.3913 0.5835 1
O O23 1 0.3948 0.7716 0.1073 1
O O24 1 0.6158 0.2158 0.8942 1
O O25 1 0.6168 0.1218 0.2706 1
O O26 1 0.6172 0.6112 0.4126 1
O O27 1 0.6436 0.9891 0.5743 1
O O28 1 0.6499 0.8352 0.8159 1
O O29 1 0.6811 0.8412 0.0955 1
O O30 1 0.6961 0.4786 0.8177 1
O O31 1 0.7498 0.4778 0.0900 1
O O32 1 0.7943 0.2313 0.5756 1
O O33 1 0.8611 0.2488 0.2563 1
O O34 1 0.9899 0.1345 0.7463 1
O O35 1 0.9998 0.5283 0.8200 1
] | 0.851 | 0.2864 |
MP | Li2NiSnO4 | data_[Li2Ni1Sn1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.2295]
_cell_length_b [3.0936]
_cell_length_c [5.2763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2NiSnO4]
_chemical_formula_sum '[Li2 Ni1 Sn1 O4]'
_cell_volume [80.8060]
_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 0.5000 0.0000 0.0000 1
Li Li1 1 0.5000 0.5000 0.5000 1
Ni Ni2 1 0.0000 0.5000 0.0000 1
Sn Sn3 1 0.0000 0.0000 0.5000 1
O O4 2 0.2285 0.0000 0.2479 1
O O5 2 0.2388 0.5000 0.7399 1
] | 2.445 | 0.5004 |
MP | Li4Nb3Fe3(SnO8)2 | data_[Li8Nb6Fe6Sn4O32]
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
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7678]
_cell_length_b [6.1334]
_cell_length_c [10.0210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3Fe3(SnO8)2]
_chemical_formula_sum '[Li8 Nb6 Fe6 Sn4 O32]'
_cell_volume [661.7363]
_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 0.1598 0.5000 0.3890 1
Li Li1 2 0.3303 0.0000 0.9044 1
Li Li2 2 0.4929 0.5000 0.4823 1
Li Li3 2 0.4971 0.5000 0.9972 1
Nb Nb4 4 0.0875 0.2612 0.7141 1
Nb Nb5 2 0.1752 0.0000 0.2177 1
Fe Fe6 4 0.4141 0.2434 0.2113 1
Fe Fe7 2 0.3319 0.5000 0.7139 1
Sn Sn8 2 0.1743 0.5000 0.0027 1
Sn Sn9 2 0.3412 0.0000 0.4830 1
O O10 4 0.0911 0.2442 0.0985 1
O O11 4 0.2323 0.2784 0.8395 1
O O12 4 0.2494 0.2187 0.3504 1
O O13 4 0.4261 0.2498 0.6011 1
O O14 2 0.0087 0.0000 0.8093 1
O O15 2 0.0112 0.0000 0.3024 1
O O16 2 0.0160 0.5000 0.8429 1
O O17 2 0.1602 0.5000 0.5936 1
O O18 2 0.1699 0.0000 0.6072 1
O O19 2 0.3157 0.0000 0.0950 1
O O20 2 0.3421 0.5000 0.0936 1
O O21 2 0.4784 0.0000 0.3432 1
] | 0.231 | 0.1201 |
MP | Nb2Te6I | data_[Nb8Te24I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3831]
_cell_length_b [14.2855]
_cell_length_c [9.8238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb2Te6I]
_chemical_formula_sum '[Nb8 Te24 I4]'
_cell_volume [1213.1966]
_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 0.1754 0.0080 0.6297 1
Nb Nb1 4 0.4758 0.5245 0.6308 1
Te Te2 4 0.0446 0.6586 0.9722 1
Te Te3 4 0.0834 0.0834 0.3389 1
Te Te4 4 0.2430 0.0966 0.9106 1
Te Te5 4 0.3497 0.6347 0.3563 1
Te Te6 4 0.3738 0.1836 0.7292 1
Te Te7 4 0.4539 0.5633 0.0907 1
I I8 4 0.1883 0.5795 0.6515 1
] | 0.716 | 0.2579 |
MP | CsLi(B3O5)2 | data_[Cs4Li4B24O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [10.5425]
_cell_length_b [10.5647]
_cell_length_c [9.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [CsLi(B3O5)2]
_chemical_formula_sum '[Cs4 Li4 B24 O40]'
_cell_volume [1030.8456]
_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 0.2472 0.2527 0.3769 1
Li Li1 4 0.2491 0.2510 0.8809 1
B B2 4 0.0184 0.0999 0.9354 1
B B3 4 0.0999 0.4796 0.8152 1
B B4 4 0.3998 0.0195 0.8147 1
B B5 4 0.4807 0.3997 0.9355 1
B B6 2 0.0000 0.2708 0.7500 1
B B7 2 0.2280 0.0000 0.0000 1
B B8 2 0.2715 0.5000 0.0000 1
B B9 2 0.5000 0.2281 0.7500 1
O O10 4 0.0515 0.1900 0.6334 1
O O11 4 0.1058 0.3503 0.8042 1
O O12 4 0.1480 0.1060 0.9480 1
O O13 4 0.1899 0.4497 0.1167 1
O O14 4 0.3091 0.0506 0.1169 1
O O15 4 0.3509 0.3940 0.9478 1
O O16 4 0.3939 0.1489 0.8037 1
O O17 4 0.4494 0.3096 0.6329 1
O O18 2 0.0000 0.4539 0.2500 1
O O19 2 0.0486 0.0000 0.5000 1
O O20 2 0.4527 0.5000 0.5000 1
O O21 2 0.5000 0.0471 0.2500 1
] | 4.994 | 0.6728 |
MP | Sr3Sc3N5 | data_[Sr6Sc6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2297]
_cell_length_b [7.8145]
_cell_length_c [9.1549]
_cell_angle_alpha [108.2512]
_cell_angle_beta [105.6230]
_cell_angle_gamma [98.3607]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3Sc3N5]
_chemical_formula_sum '[Sr6 Sc6 N10]'
_cell_volume [394.5477]
_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 0.2217 0.5668 0.4021 1
Sr Sr1 2 0.3229 0.3755 0.7975 1
Sr Sr2 2 0.3243 0.1461 0.1088 1
Sc Sc3 2 0.1045 0.6924 0.0346 1
Sc Sc4 2 0.1385 0.8680 0.7089 1
Sc Sc5 2 0.2823 0.0394 0.4260 1
N N6 2 0.0087 0.9092 0.1967 1
N N7 2 0.1742 0.2895 0.4860 1
N N8 2 0.2307 0.4864 0.1115 1
N N9 2 0.2677 0.7563 0.8820 1
N N10 2 0.3974 0.9206 0.6074 1
] | 1.772 | 0.4288 |
MP | K9Li3Nd3(BO3)7 | data_[K18Li6Nd6B14O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.5842]
_cell_length_b [10.2088]
_cell_length_c [12.4938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [K9Li3Nd3(BO3)7]
_chemical_formula_sum '[K18 Li6 Nd6 B14 O42]'
_cell_volume [1254.4345]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1096 0.4605 0.9438 1
K K1 4 0.1649 0.0974 0.0550 1
K K2 4 0.3295 0.0716 0.4125 1
K K3 4 0.4091 0.3897 0.5529 1
K K4 2 0.5000 0.0789 0.7500 1
Li Li5 4 0.0880 0.2902 0.2156 1
Li Li6 2 0.0000 0.0676 0.2500 1
Nd Nd7 4 0.2135 0.2966 0.7449 1
Nd Nd8 2 0.5000 0.3139 0.2500 1
B B9 4 0.1337 0.2281 0.4950 1
B B10 4 0.2656 0.4221 0.2455 1
B B11 4 0.4030 0.2182 0.0024 1
B B12 2 0.0000 0.1520 0.7500 1
O O13 4 0.0485 0.3018 0.5201 1
O O14 4 0.0912 0.1972 0.3728 1
O O15 4 0.1041 0.0857 0.7489 1
O O16 4 0.1582 0.4729 0.2516 1
O O17 4 0.2608 0.1917 0.5972 1
O O18 4 0.2828 0.2871 0.2446 1
O O19 4 0.3564 0.4924 0.7392 1
O O20 4 0.3624 0.3465 0.0061 1
O O21 4 0.4150 0.1811 0.9017 1
O O22 4 0.4306 0.1339 0.1006 1
O O23 2 0.0000 0.2883 0.7500 1
] | 3.761 | 0.6027 |
MP | Li4Nb3V3(SbO8)2 | data_[Li8Nb6V6Sb4O32]
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
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6256]
_cell_length_b [6.1153]
_cell_length_c [10.6291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3V3(SbO8)2]
_chemical_formula_sum '[Li8 Nb6 V6 Sb4 O32]'
_cell_volume [690.6391]
_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 0.1609 0.5000 0.6077 1
Li Li1 2 0.3334 0.0000 0.0983 1
Li Li2 2 0.4962 0.5000 0.0078 1
Li Li3 2 0.4977 0.5000 0.5060 1
Nb Nb4 4 0.0932 0.2631 0.2787 1
Nb Nb5 2 0.1752 0.0000 0.7737 1
V V6 4 0.4170 0.2428 0.7847 1
V V7 2 0.3302 0.5000 0.2892 1
Sb Sb8 2 0.1698 0.5000 0.9834 1
Sb Sb9 2 0.3411 0.0000 0.4895 1
O O10 4 0.0773 0.2339 0.8956 1
O O11 4 0.2399 0.2497 0.1774 1
O O12 4 0.2501 0.2348 0.6799 1
O O13 4 0.4269 0.2556 0.3964 1
O O14 2 0.0019 0.0000 0.1891 1
O O15 2 0.0052 0.0000 0.6876 1
O O16 2 0.0090 0.5000 0.1672 1
O O17 2 0.1554 0.0000 0.3974 1
O O18 2 0.1623 0.5000 0.4043 1
O O19 2 0.3238 0.0000 0.8927 1
O O20 2 0.3432 0.5000 0.8880 1
O O21 2 0.4865 0.0000 0.6845 1
] | 0.259 | 0.1304 |
MP | Li2NiP2O7 | data_[Li4Ni2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9968]
_cell_length_b [8.2797]
_cell_length_c [7.1123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2NiP2O7]
_chemical_formula_sum '[Li4 Ni2 P4 O14]'
_cell_volume [278.0035]
_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 0.1695 0.6452 0.1505 1
Li Li1 2 0.3426 0.3202 0.5838 1
Ni Ni2 2 0.2033 0.0041 0.2209 1
P P3 2 0.2150 0.7081 0.5869 1
P P4 2 0.3891 0.3148 0.0172 1
O O5 2 0.0723 0.1807 0.3845 1
O O6 2 0.1784 0.7989 0.3916 1
O O7 2 0.1957 0.4624 0.9854 1
O O8 2 0.2294 0.1558 0.0039 1
O O9 2 0.3862 0.5533 0.5956 1
O O10 2 0.3973 0.8336 0.7560 1
O O11 2 0.4310 0.8123 0.1217 1
] | 4.34 | 0.6379 |
MP | K2B10H9O | data_[K8B40H36O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
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 [7.0516]
_cell_length_b [13.3709]
_cell_length_c [11.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2B10H9O]
_chemical_formula_sum '[K8 B40 H36 O4]'
_cell_volume [1079.2670]
_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 0.2698 0.1086 0.5657 1
K K1 4 0.3040 0.6493 0.3883 1
B B2 4 0.0474 0.5173 0.5666 1
B B3 4 0.0525 0.0434 0.8080 1
B B4 4 0.0784 0.6347 0.7848 1
B B5 4 0.0884 0.5021 0.8252 1
B B6 4 0.1132 0.6324 0.6340 1
B B7 4 0.1213 0.0557 0.1902 1
B B8 4 0.2688 0.5829 0.8760 1
B B9 4 0.2862 0.5337 0.6326 1
B B10 4 0.3205 0.6267 0.7457 1
B B11 4 0.3299 0.0075 0.2818 1
H H12 4 0.0060 0.0444 0.3919 1
H H13 4 0.0078 0.2032 0.6802 1
H H14 4 0.0838 0.7071 0.5762 1
H H15 4 0.1071 0.1448 0.1810 1
H H16 4 0.2246 0.0434 0.8157 1
H H17 4 0.3371 0.6030 0.9741 1
H H18 4 0.4110 0.5210 0.5745 1
H H19 4 0.4432 0.6891 0.7435 1
H H20 4 0.4623 0.0633 0.3138 1
O O21 4 0.3611 0.2132 0.9980 1
] | 0.006 | 0.007 |
MP | NaAlF4 | data_[Na4Al4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6688]
_cell_length_b [15.0901]
_cell_length_c [5.3219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaAlF4]
_chemical_formula_sum '[Na4 Al4 F16]'
_cell_volume [294.6334]
_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 0.0000 0.3063 0.7500 1
Al Al1 4 0.0000 0.0854 0.7500 1
F F2 8 0.0000 0.1705 0.5125 1
F F3 4 0.0000 0.0000 0.0000 1
F F4 4 0.0000 0.4183 0.2500 1
] | 6.677 | 0.7462 |
MP | YZnCuAs2 | data_[Y1Zn1Cu1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1182]
_cell_length_b [4.1182]
_cell_length_c [6.7360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YZnCuAs2]
_chemical_formula_sum '[Y1 Zn1 Cu1 As2]'
_cell_volume [98.9324]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.9835 1
Zn Zn1 1 0.6667 0.3333 0.3773 1
Cu Cu2 1 0.3333 0.6667 0.6397 1
As As3 1 0.3333 0.6667 0.2514 1
As As4 1 0.6667 0.3333 0.7480 1
] | 0.008 | 0.0088 |
MP | SrMoO3 | data_[Sr4Mo4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0884]
_cell_length_b [8.1564]
_cell_length_c [5.7328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrMoO3]
_chemical_formula_sum '[Sr4 Mo4 O12]'
_cell_volume [270.0971]
_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 0.2426 0.5000 0.4900 1
Mo Mo1 4 0.2500 0.2500 0.0000 1
O O2 4 0.0000 0.2812 0.0000 1
O O3 4 0.0000 0.2976 0.5000 1
O O4 4 0.1768 0.0000 0.9076 1
] | 1.309 | 0.3661 |
MP | Sm2MnRhO6 | data_[Sm4Mn2Rh2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4820]
_cell_length_b [5.8610]
_cell_length_c [9.2353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2MnRhO6]
_chemical_formula_sum '[Sm4 Mn2 Rh2 O12]'
_cell_volume [243.8819]
_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
[
Sm Sm0 4 0.2733 0.0742 0.2510 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Rh Rh2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1319 0.0381 0.7441 1
O O4 4 0.2442 0.6960 0.5554 1
O O5 4 0.3652 0.1950 0.5526 1
] | 1.037 | 0.3215 |
MP | AlP2I9 | data_[Al8P16I72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.4829]
_cell_length_b [18.8211]
_cell_length_c [21.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlP2I9]
_chemical_formula_sum '[Al8 P16 I72]'
_cell_volume [4669.5469]
_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
[
Al Al0 8 0.1301 0.7211 0.1201 1
P P1 8 0.1698 0.5758 0.9129 1
P P2 8 0.1949 0.0048 0.8668 1
I I3 8 0.0003 0.0026 0.3990 1
I I4 8 0.0022 0.2095 0.2862 1
I I5 8 0.0109 0.0730 0.8673 1
I I6 8 0.0251 0.7248 0.0161 1
I I7 8 0.1502 0.6628 0.8290 1
I I8 8 0.1730 0.5948 0.4378 1
I I9 8 0.2258 0.1138 0.1188 1
I I10 8 0.2372 0.5415 0.2627 1
I I11 8 0.2471 0.6620 0.6306 1
] | 1.686 | 0.4181 |
MP | SiO2 | data_[Si12O24]
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 [P-31m]
_cell_length_a [11.7412]
_cell_length_b [11.7412]
_cell_length_c [4.4471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si12 O24]'
_cell_volume [530.9215]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 12 0.1497 0.4612 0.2170 1
O O1 6 0.0000 0.3785 0.3456 1
O O2 6 0.1630 0.5815 0.0000 1
O O3 6 0.1851 0.3702 0.0000 1
O O4 6 0.2527 0.5054 0.5000 1
] | 5.413 | 0.6931 |
MP | Ba3BiN | data_[Ba6Bi2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.7805]
_cell_length_b [7.7805]
_cell_length_c [6.8039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3BiN]
_chemical_formula_sum '[Ba6 Bi2 N2]'
_cell_volume [356.7023]
_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 6 0.1573 0.3146 0.2500 1
Bi Bi1 2 0.3333 0.6667 0.7500 1
N N2 2 0.0000 0.0000 0.0000 1
] | 0.647 | 0.2421 |
MP | Mn3CrO8 | data_[Mn9Cr3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8364]
_cell_length_b [5.8364]
_cell_length_c [14.3134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn3CrO8]
_chemical_formula_sum '[Mn9 Cr3 O24]'
_cell_volume [422.2438]
_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
[
Mn Mn0 9 0.0000 0.5000 0.0000 1
Cr Cr1 3 -0.0000 -0.0000 0.5000 1
O O2 18 0.0414 0.5207 0.2557 1
O O3 6 0.0000 0.0000 0.2658 1
] | 0.777 | 0.2711 |
MP | K3ZrH2S(OF)5 | data_[K12Zr4H8S4O20F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
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 [6.8672]
_cell_length_b [16.9799]
_cell_length_c [11.1220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3ZrH2S(OF)5]
_chemical_formula_sum '[K12 Zr4 H8 S4 O20 F20]'
_cell_volume [1038.7051]
_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 0.0811 0.1178 0.9687 1
K K1 4 0.2831 0.1673 0.6771 1
K K2 4 0.4172 0.6150 0.0428 1
Zr Zr3 4 0.2228 0.6926 0.3016 1
H H4 4 0.3834 0.5597 0.5761 1
H H5 4 0.4962 0.5032 0.2994 1
S S6 4 0.0193 0.0390 0.3269 1
O O7 4 0.0333 0.0920 0.2217 1
O O8 4 0.0503 0.0418 0.7292 1
O O9 4 0.1852 0.5796 0.1778 1
O O10 4 0.2484 0.0423 0.4793 1
O O11 4 0.3548 0.5283 0.6384 1
F F12 4 0.0930 0.2228 0.4003 1
F F13 4 0.1030 0.7389 0.4177 1
F F14 4 0.3024 0.6902 0.8046 1
F F15 4 0.4776 0.6410 0.5091 1
F F16 4 0.4937 0.1897 0.2179 1
] | 5.045 | 0.6754 |
MP | Na3Y(CO3)3 | data_[Na12Y4C12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [9.9805]
_cell_length_b [11.0322]
_cell_length_c [7.1334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Na3Y(CO3)3]
_chemical_formula_sum '[Na12 Y4 C12 O36]'
_cell_volume [785.4358]
_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 0.0000 0.0000 0.0687 1
Na Na1 4 0.2500 0.0184 0.3865 1
Na Na2 4 0.2500 0.2957 0.5012 1
Y Y3 4 0.2500 0.2274 0.9988 1
C C4 8 0.0012 0.2934 0.8264 1
C C5 4 0.2500 0.0120 0.7736 1
O O6 8 0.0122 0.1919 0.9143 1
O O7 8 0.1098 0.3578 0.8033 1
O O8 8 0.1134 0.1675 0.2663 1
O O9 4 0.2500 0.0110 0.9587 1
O O10 4 0.2500 0.1172 0.6930 1
O O11 4 0.2500 0.4121 0.1797 1
] | 5.019 | 0.6741 |
MP | UAsH9O10 | data_[U4As4H36O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1665]
_cell_length_b [7.2376]
_cell_length_c [17.7237]
_cell_angle_alpha [89.9923]
_cell_angle_beta [89.8168]
_cell_angle_gamma [89.9246]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UAsH9O10]
_chemical_formula_sum '[U4 As4 H36 O40]'
_cell_volume [919.2931]
_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 2 0.2487 0.7515 0.9454 1
U U1 2 0.2516 0.7477 0.4459 1
As As2 2 0.2509 0.2489 0.9975 1
As As3 2 0.2511 0.2502 0.4988 1
H H4 2 0.0481 0.7305 0.6883 1
H H5 2 0.0516 0.7650 0.1881 1
H H6 2 0.0574 0.3868 0.8604 1
H H7 2 0.0748 0.1232 0.3558 1
H H8 2 0.1149 0.4414 0.7336 1
H H9 2 0.1209 0.0602 0.2301 1
H H10 2 0.1355 0.4369 0.6438 1
H H11 2 0.1425 0.0597 0.1412 1
H H12 2 0.1951 0.0011 0.6976 1
H H13 2 0.1987 0.5039 0.1947 1
H H14 2 0.3476 0.1218 0.6501 1
H H15 2 0.3543 0.3832 0.1503 1
H H16 2 0.3676 0.5847 0.6895 1
H H17 2 0.3781 0.9062 0.1907 1
H H18 2 0.4036 0.1195 0.7601 1
H H19 2 0.4168 0.3911 0.2615 1
H H20 2 0.4261 0.1224 0.8588 1
H H21 2 0.4341 0.3788 0.3589 1
O O22 2 0.0012 0.1410 0.3092 1
O O23 2 0.0060 0.6352 0.1886 1
O O24 2 0.0647 0.3061 0.5555 1
O O25 2 0.0689 0.1894 0.0561 1
O O26 2 0.1626 0.5123 0.6888 1
O O27 2 0.1687 0.9851 0.1867 1
O O28 2 0.1934 0.4360 0.9427 1
O O29 2 0.2046 0.0637 0.4421 1
O O30 2 0.2492 0.7481 0.8434 1
O O31 2 0.2503 0.7465 0.3435 1
O O32 2 0.2540 0.7569 0.0477 1
O O33 2 0.2540 0.7426 0.5481 1
O O34 2 0.2914 0.1008 0.7004 1
O O35 2 0.3035 0.0701 0.9367 1
O O36 2 0.3070 0.4169 0.2005 1
O O37 2 0.3071 0.4299 0.4390 1
O O38 2 0.4308 0.2050 0.5603 1
O O39 2 0.4344 0.2980 0.0565 1
O O40 2 0.4913 0.1512 0.8099 1
O O41 2 0.4979 0.6449 0.6895 1
] | 2.453 | 0.5012 |
MP | Ca3N2 | data_[Ca6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8977]
_cell_length_b [3.8977]
_cell_length_c [13.2449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ca3N2]
_chemical_formula_sum '[Ca6 N4]'
_cell_volume [174.2591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.3333 0.6667 0.4139 1
Ca Ca1 2 0.0000 0.0000 0.2500 1
N N2 2 0.0000 0.0000 0.0000 1
N N3 2 0.3333 0.6667 0.7500 1
] | 1.374 | 0.3758 |
MP | LiTi(PO3)4 | data_[Li4Ti4P16O48]
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
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 [11.9223]
_cell_length_b [8.3720]
_cell_length_c [10.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiTi(PO3)4]
_chemical_formula_sum '[Li4 Ti4 P16 O48]'
_cell_volume [879.1805]
_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 0.2500 0.2500 0.0000 1
Ti Ti1 4 0.0000 0.0546 0.7500 1
P P2 8 0.0101 0.7369 0.9780 1
P P3 8 0.2001 0.4911 0.6993 1
O O4 8 0.0325 0.8772 0.9021 1
O O5 8 0.0408 0.2322 0.9128 1
O O6 8 0.0829 0.3839 0.1520 1
O O7 8 0.1417 0.3608 0.5620 1
O O8 8 0.1954 0.0742 0.8192 1
O O9 8 0.2305 0.4202 0.8467 1
] | 0.032 | 0.0266 |
MP | RbAg(NO3)2 | data_[Rb4Ag4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5345]
_cell_length_b [5.1331]
_cell_length_c [14.6461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbAg(NO3)2]
_chemical_formula_sum '[Rb4 Ag4 N8 O24]'
_cell_volume [635.0681]
_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 0.2663 0.0472 0.0617 1
Ag Ag1 4 0.1925 0.5708 0.2795 1
N N2 4 0.0595 0.0311 0.3952 1
N N3 4 0.4313 0.1331 0.3334 1
O O4 4 0.0099 0.1364 0.6631 1
O O5 4 0.0162 0.2335 0.8888 1
O O6 4 0.1688 0.5432 0.9562 1
O O7 4 0.3235 0.0326 0.2759 1
O O8 4 0.4084 0.1392 0.8668 1
O O9 4 0.4393 0.5202 0.1413 1
] | 2.528 | 0.5081 |
MP | Tm2MgS4 | data_[Tm8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.1211]
_cell_length_b [8.1211]
_cell_length_c [8.4116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Tm2MgS4]
_chemical_formula_sum '[Tm8 Mg4 S16]'
_cell_volume [554.7589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.1328 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0657 0.1956 0.3143 1
] | 2.464 | 0.5022 |
MP | TaInOs2 | data_[Ta2In2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7329]
_cell_length_b [11.2819]
_cell_length_c [15.4580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaInOs2]
_chemical_formula_sum '[Ta2 In2 Os4]'
_cell_volume [1697.3688]
_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
[
Ta Ta0 2 0.0000 0.5000 0.5000 1
In In1 2 0.0000 0.0000 0.0000 1
Os Os2 4 0.2265 0.5000 0.5000 1
] | 0.085 | 0.0569 |
MP | KH2CN5 | data_[K4H8C4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [7.3206]
_cell_length_b [9.9500]
_cell_length_c [7.0116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH2CN5]
_chemical_formula_sum '[K4 H8 C4 N20]'
_cell_volume [454.2012]
_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 0.2237 0.1215 0.7134 1
H H1 4 0.1878 0.7182 0.3310 1
H H2 4 0.3583 0.7071 0.2341 1
C C3 4 0.2503 0.6052 0.7314 1
N N4 4 0.1511 0.5217 0.8045 1
N N5 4 0.2107 0.1027 0.2777 1
N N6 4 0.2304 0.7438 0.7220 1
N N7 4 0.3377 0.0938 0.1928 1
N N8 4 0.3654 0.5372 0.6589 1
] | 4.016 | 0.6187 |
MP | K2SO4 | data_[K8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [6.0304]
_cell_length_b [9.9646]
_cell_length_c [8.0297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2SO4]
_chemical_formula_sum '[K8 S4 O16]'
_cell_volume [482.5035]
_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
K K1 4 0.0000 0.3080 0.7500 1
S S2 4 0.0000 0.3507 0.2500 1
O O3 8 0.0130 0.2644 0.0990 1
O O4 8 0.2019 0.4391 0.2590 1
] | 5.031 | 0.6747 |
MP | V3(H3O5)2 | data_[V6H12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [9.0309]
_cell_length_b [9.0309]
_cell_length_c [5.5423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [V3(H3O5)2]
_chemical_formula_sum '[V6 H12 O20]'
_cell_volume [452.0132]
_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
[
V V0 4 0.1387 0.3613 0.2670 1
V V1 2 0.0000 0.0000 0.2409 1
H H2 8 0.0531 0.6770 0.7108 1
H H3 4 0.2299 0.2701 0.6605 1
O O4 8 0.0868 0.1953 0.1490 1
O O5 4 0.1538 0.3462 0.5882 1
O O6 4 0.1589 0.6589 0.7411 1
O O7 2 0.0000 0.0000 0.5346 1
O O8 2 0.0000 0.5000 0.2113 1
] | 1.611 | 0.4085 |
MP | Cd7Te7Cl8O17 | data_[Cd28Te28Cl32O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.7966]
_cell_length_b [6.8113]
_cell_length_c [28.5555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Cd7Te7Cl8O17]
_chemical_formula_sum '[Cd28 Te28 Cl32 O68]'
_cell_volume [2877.9464]
_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
[
Cd Cd0 4 0.0666 0.8634 0.6290 1
Cd Cd1 4 0.0731 0.8963 0.4900 1
Cd Cd2 4 0.0739 0.3828 0.5553 1
Cd Cd3 4 0.0781 0.3626 0.6919 1
Cd Cd4 4 0.0899 0.3891 0.4177 1
Cd Cd5 4 0.0986 0.9038 0.7661 1
Cd Cd6 4 0.1107 0.9052 0.3505 1
Te Te7 4 0.0813 0.4282 0.8482 1
Te Te8 4 0.0929 0.4244 0.2646 1
Te Te9 4 0.0956 0.9642 0.9008 1
Te Te10 4 0.1045 0.9737 0.2148 1
Te Te11 4 0.1114 0.4220 0.9814 1
Te Te12 4 0.1188 0.9590 0.0662 1
Te Te13 4 0.1196 0.4898 0.1186 1
Cl Cl14 4 0.1621 0.7159 0.5583 1
Cl Cl15 4 0.1771 0.6897 0.6881 1
Cl Cl16 4 0.1777 0.1893 0.6209 1
Cl Cl17 4 0.1870 0.2140 0.4933 1
Cl Cl18 4 0.1900 0.7183 0.4325 1
Cl Cl19 4 0.1927 0.2163 0.7507 1
Cl Cl20 4 0.2039 0.2213 0.3644 1
Cl Cl21 4 0.2439 0.7372 0.8092 1
O O22 4 0.0049 0.0894 0.5528 1
O O23 4 0.0085 0.5078 0.6264 1
O O24 4 0.0117 0.4994 0.4819 1
O O25 4 0.0187 0.0329 0.6941 1
O O26 4 0.0265 0.0424 0.4217 1
O O27 4 0.0344 0.6016 0.7767 1
O O28 4 0.0465 0.6015 0.3492 1
O O29 4 0.0669 0.0512 0.8399 1
O O30 4 0.0669 0.6649 0.8866 1
O O31 4 0.0696 0.6575 0.2272 1
O O32 4 0.0735 0.0387 0.2774 1
O O33 4 0.0854 0.1626 0.0006 1
O O34 4 0.0874 0.1717 0.1066 1
O O35 4 0.0941 0.2893 0.9119 1
O O36 4 0.0971 0.2795 0.2054 1
O O37 4 0.1157 0.5315 0.0513 1
O O38 4 0.1218 0.7879 0.1225 1
] | 3.429 | 0.5802 |
MP | LiFeF3 | data_[Li4Fe4F12]
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 [Cc]
_cell_length_a [9.1348]
_cell_length_b [5.2360]
_cell_length_c [5.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li4 Fe4 F12]'
_cell_volume [226.3292]
_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 0.4497 0.2451 0.0987 1
Fe Fe1 4 0.2407 0.2499 0.4726 1
F F2 4 0.1808 0.1046 0.7560 1
F F3 4 0.3405 0.4308 0.2700 1
F F4 4 0.4903 0.0950 0.7674 1
] | 3.587 | 0.5911 |
MP | BaMg2Si2O7 | data_[Ba8Mg16Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
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 [7.3511]
_cell_length_b [12.8548]
_cell_length_c [13.9088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaMg2Si2O7]
_chemical_formula_sum '[Ba8 Mg16 Si16 O56]'
_cell_volume [1314.3202]
_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
[
Ba Ba0 8 0.2015 0.0164 0.1206 1
Mg Mg1 8 0.0377 0.2349 0.5088 1
Mg Mg2 4 0.0000 0.2292 0.2500 1
Mg Mg3 4 0.0000 0.2311 0.7500 1
Si Si4 8 0.1779 0.3949 0.6211 1
Si Si5 8 0.2147 0.3738 0.1337 1
O O6 8 0.0028 0.3200 0.8658 1
O O7 8 0.0747 0.2762 0.1145 1
O O8 8 0.0925 0.4841 0.1213 1
O O9 8 0.1170 0.1158 0.9421 1
O O10 8 0.1706 0.8839 0.7947 1
O O11 8 0.2193 0.1409 0.7542 1
O O12 8 0.2490 0.1393 0.4855 1
] | 4.558 | 0.65 |
MP | Sm2Mn2O7 | data_[Sm16Mn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Fd-3m]
_cell_length_a [10.1895]
_cell_length_b [10.1895]
_cell_length_c [10.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sm2Mn2O7]
_chemical_formula_sum '[Sm16 Mn16 O56]'
_cell_volume [1057.9273]
_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
[
Sm Sm0 16 0.1250 0.1250 0.6250 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2020 1
O O3 8 0.0000 0.0000 0.5000 1
] | 0.975 | 0.3103 |
MP | Ba2CaI6 | data_[Ba4Ca2I12]
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 [P4_2/mnm]
_cell_length_a [7.8983]
_cell_length_b [7.8983]
_cell_length_c [15.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba2CaI6]
_chemical_formula_sum '[Ba4 Ca2 I12]'
_cell_volume [956.1874]
_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 0.3343 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
I I2 8 0.1887 0.8113 0.1546 1
I I3 4 0.2133 0.7867 0.5000 1
] | 3.797 | 0.605 |
MP | LiAlSiO4 | data_[Li12Al12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [10.5877]
_cell_length_b [10.5877]
_cell_length_c [11.3835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [LiAlSiO4]
_chemical_formula_sum '[Li12 Al12 Si12 O48]'
_cell_volume [1105.1257]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.5000 0.3388 1
Li Li1 3 0.0000 0.0000 0.1667 1
Li Li2 3 0.0000 0.5000 0.6667 1
Al Al3 6 0.0000 0.2509 0.1667 1
Al Al4 6 0.2513 0.7487 0.8333 1
Si Si5 6 0.0000 0.2475 0.6667 1
Si Si6 6 0.2482 0.7518 0.3333 1
O O7 12 0.0869 0.1979 0.7576 1
O O8 12 0.0964 0.3994 0.0729 1
O O9 12 0.1060 0.3997 0.5961 1
O O10 12 0.2001 0.5916 0.9175 1
] | 4.849 | 0.6655 |
MP | K15Re7N19 | data_[K30Re14N38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8299]
_cell_length_b [12.5461]
_cell_length_c [19.3257]
_cell_angle_alpha [90.8810]
_cell_angle_beta [94.3961]
_cell_angle_gamma [99.4614]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K15Re7N19]
_chemical_formula_sum '[K30 Re14 N38]'
_cell_volume [1628.0097]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0242 0.6588 0.9847 1
K K1 2 0.0673 0.9616 0.6148 1
K K2 2 0.0838 0.3387 0.2140 1
K K3 2 0.1334 0.8267 0.1643 1
K K4 2 0.1346 0.0983 0.0998 1
K K5 2 0.2272 0.2504 0.7205 1
K K6 2 0.2542 0.7347 0.6161 1
K K7 2 0.2786 0.9773 0.8050 1
K K8 2 0.2845 0.9172 0.9932 1
K K9 2 0.3811 0.8644 0.3483 1
K K10 2 0.3917 0.1058 0.4671 1
K K11 2 0.3947 0.6194 0.1571 1
K K12 2 0.3993 0.5502 0.7215 1
K K13 2 0.4792 0.3774 0.5625 1
K K14 1 0.0000 0.5000 0.5000 1
K K15 1 0.5000 0.5000 0.0000 1
Re Re16 2 0.0139 0.2179 0.5497 1
Re Re17 2 0.1301 0.5926 0.3149 1
Re Re18 2 0.1371 0.4527 0.8619 1
Re Re19 2 0.2505 0.3444 0.3932 1
Re Re20 2 0.3171 0.2059 0.9426 1
Re Re21 2 0.3359 0.1203 0.2741 1
Re Re22 2 0.4241 0.7295 0.8744 1
N N23 2 0.0502 0.4198 0.7651 1
N N24 2 0.0555 0.6745 0.3899 1
N N25 2 0.0649 0.5213 0.0922 1
N N26 2 0.0889 0.1092 0.9487 1
N N27 2 0.1033 0.2926 0.4691 1
N N28 2 0.1088 0.4470 0.3511 1
N N29 2 0.1336 0.0113 0.2498 1
N N30 2 0.1965 0.8883 0.4716 1
N N31 2 0.2031 0.7878 0.8766 1
N N32 2 0.2259 0.1674 0.5898 1
N N33 2 0.2459 0.3289 0.8981 1
N N34 2 0.2483 0.2298 0.3287 1
N N35 2 0.3446 0.5750 0.8640 1
N N36 2 0.3790 0.6414 0.2942 1
N N37 2 0.4181 0.2143 0.1957 1
N N38 2 0.4291 0.2433 0.0363 1
N N39 2 0.4525 0.9258 0.6825 1
N N40 2 0.4982 0.1525 0.8946 1
N N41 2 0.4983 0.6003 0.5790 1
] | 0.048 | 0.0365 |
MP | MgTlPd2 | data_[Mg2Tl2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2116]
_cell_length_b [11.7211]
_cell_length_c [16.5734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgTlPd2]
_chemical_formula_sum '[Mg2 Tl2 Pd4]'
_cell_volume [1983.6816]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2440 0.0000 0.0000 1
] | 0.153 | 0.0888 |
MP | Ga6AgSb7(TeCl3)8 | data_[Ga6Ag1Sb7Te8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.9763]
_cell_length_b [12.4533]
_cell_length_c [12.6979]
_cell_angle_alpha [112.2973]
_cell_angle_beta [111.5678]
_cell_angle_gamma [100.7956]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga6AgSb7(TeCl3)8]
_chemical_formula_sum '[Ga6 Ag1 Sb7 Te8 Cl24]'
_cell_volume [1507.4426]
_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
[
Ga Ga0 1 0.0298 0.2078 0.7868 1
Ga Ga1 1 0.0806 0.2858 0.3876 1
Ga Ga2 1 0.3800 0.6662 0.2404 1
Ga Ga3 1 0.6217 0.3359 0.7594 1
Ga Ga4 1 0.9195 0.7141 0.6127 1
Ga Ga5 1 0.9708 0.7917 0.2109 1
Ag Ag6 1 0.0204 0.4756 0.0263 1
Sb Sb7 1 0.2939 0.6986 0.6367 1
Sb Sb8 1 0.3543 0.2704 0.0924 1
Sb Sb9 1 0.3544 0.0395 0.2552 1
Sb Sb10 1 0.5000 0.9998 0.9999 1
Sb Sb11 1 0.6452 0.9602 0.7450 1
Sb Sb12 1 0.6471 0.7290 0.9083 1
Sb Sb13 1 0.7062 0.3017 0.3640 1
Te Te14 1 0.2427 0.0038 0.9929 1
Te Te15 1 0.3926 0.7150 0.8887 1
Te Te16 1 0.3981 0.9662 0.7248 1
Te Te17 1 0.4638 0.3096 0.3615 1
Te Te18 1 0.5364 0.6904 0.6389 1
Te Te19 1 0.6018 0.0339 0.2752 1
Te Te20 1 0.6077 0.2851 0.1116 1
Te Te21 1 0.7570 0.9959 0.0072 1
Cl Cl22 1 0.0214 0.6070 0.6852 1
Cl Cl23 1 0.0322 0.2093 0.9634 1
Cl Cl24 1 0.0441 0.8235 0.5699 1
Cl Cl25 1 0.0563 0.4040 0.8271 1
Cl Cl26 1 0.1219 0.1631 0.2391 1
Cl Cl27 1 0.1501 0.9300 0.3859 1
Cl Cl28 1 0.2086 0.1801 0.7903 1
Cl Cl29 1 0.2478 0.7229 0.1159 1
Cl Cl30 1 0.2663 0.5341 0.2746 1
Cl Cl31 1 0.2714 0.4147 0.5634 1
Cl Cl32 1 0.4771 0.5737 0.1404 1
Cl Cl33 1 0.4851 0.1591 0.5761 1
Cl Cl34 1 0.5154 0.8409 0.4250 1
Cl Cl35 1 0.5231 0.4259 0.8599 1
Cl Cl36 1 0.7286 0.5853 0.4367 1
Cl Cl37 1 0.7305 0.4654 0.7216 1
Cl Cl38 1 0.7515 0.2764 0.8844 1
Cl Cl39 1 0.7915 0.8190 0.2095 1
Cl Cl40 1 0.8497 0.0694 0.6140 1
Cl Cl41 1 0.8781 0.8372 0.7609 1
Cl Cl42 1 0.9425 0.5975 0.1811 1
Cl Cl43 1 0.9558 0.1765 0.4302 1
Cl Cl44 1 0.9674 0.7936 0.0370 1
Cl Cl45 1 0.9788 0.3929 0.3147 1
] | 1.42 | 0.3824 |
MP | CeSe2 | data_[Ce32Se64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [25.6139]
_cell_length_b [25.6139]
_cell_length_c [25.6139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce32 Se64]'
_cell_volume [16804.6066]
_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
[
Ce Ce0 32 0.0636 0.4364 0.4364 1
Se Se1 48 0.0000 0.0000 0.1205 1
Se Se2 16 0.1250 0.1250 0.1250 1
] | 0.983 | 0.3118 |
MP | K3Co(CN)6 | data_[K6Co2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1476]
_cell_length_b [10.4883]
_cell_length_c [8.4340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Co(CN)6]
_chemical_formula_sum '[K6 Co2 C12 N12]'
_cell_volume [603.3494]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4982 0.7202 0.3755 1
K K1 2 0.0000 0.0000 0.0000 1
Co Co2 2 0.0000 0.0000 0.5000 1
C C3 4 0.1193 0.6609 0.0259 1
C C4 4 0.1762 0.0565 0.3880 1
C C5 4 0.1794 0.0496 0.7028 1
N N6 4 0.1991 0.7396 0.5452 1
N N7 4 0.2842 0.0916 0.3158 1
N N8 4 0.2905 0.0785 0.8314 1
] | 4.324 | 0.637 |
MP | BaTi(IO3)6 | data_[Ba3Ti3I18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [11.5550]
_cell_length_b [11.5550]
_cell_length_c [11.3451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaTi(IO3)6]
_chemical_formula_sum '[Ba3 Ti3 I18 O54]'
_cell_volume [1311.8300]
_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
[
Ba Ba0 3 0.0000 0.0000 0.6212 1
Ti Ti1 3 0.0000 0.0000 0.0093 1
I I2 9 0.0175 0.6143 0.7753 1
I I3 9 0.0724 0.3574 0.5570 1
O O4 9 0.0489 0.4756 0.3617 1
O O5 9 0.0607 0.9041 0.1045 1
O O6 9 0.0652 0.5230 0.1239 1
O O7 9 0.1381 0.7633 0.9684 1
O O8 9 0.1521 0.0574 0.8922 1
O O9 9 0.1908 0.7918 0.2134 1
] | 2.734 | 0.5263 |
MP | CuAsPbO4 | data_[Cu2As2Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9405]
_cell_length_b [5.9394]
_cell_length_c [8.1110]
_cell_angle_alpha [78.3805]
_cell_angle_beta [75.3559]
_cell_angle_gamma [84.3366]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuAsPbO4]
_chemical_formula_sum '[Cu2 As2 Pb2 O8]'
_cell_volume [225.2727]
_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
[
Cu Cu0 2 0.3732 0.8085 0.9944 1
As As1 2 0.4236 0.2009 0.6875 1
Pb Pb2 2 0.0632 0.2897 0.3232 1
O O3 2 0.2246 0.3743 0.5623 1
O O4 2 0.2311 0.9668 0.8106 1
O O5 2 0.2710 0.9072 0.4348 1
O O6 2 0.4935 0.3693 0.8239 1
] | 1.817 | 0.4342 |
MP | K2H3IrNCl5 | data_[K8H12Ir4N4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8027]
_cell_length_b [10.1518]
_cell_length_c [7.0412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2H3IrNCl5]
_chemical_formula_sum '[K8 H12 Ir4 N4 Cl20]'
_cell_volume [986.6415]
_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 8 0.1532 0.5014 0.6311 1
H H1 8 0.0041 0.6678 0.0810 1
H H2 4 0.0679 0.7500 0.9224 1
Ir Ir3 4 0.1141 0.2500 0.1864 1
N N4 4 0.0033 0.7500 0.9949 1
Cl Cl5 8 0.1109 0.0168 0.1830 1
Cl Cl6 4 0.0066 0.2500 0.4521 1
Cl Cl7 4 0.2153 0.2500 0.9147 1
Cl Cl8 4 0.2461 0.7500 0.8925 1
] | 2.143 | 0.4705 |
MP | Tm5B2(O2F3)3 | data_[Tm20B8O24F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.3678]
_cell_length_b [6.0198]
_cell_length_c [8.2098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tm5B2(O2F3)3]
_chemical_formula_sum '[Tm20 B8 O24 F36]'
_cell_volume [990.4705]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.1096 0.1097 0.4073 1
Tm Tm1 8 0.1940 0.3800 0.8198 1
Tm Tm2 4 0.0000 0.3881 0.7500 1
B B3 8 0.1116 0.4057 0.0629 1
O O4 8 0.0908 0.2602 0.9346 1
O O5 8 0.0932 0.3971 0.2173 1
O O6 8 0.1592 0.4374 0.5387 1
F F7 8 0.0317 0.3151 0.4867 1
F F8 8 0.1316 0.0744 0.6865 1
F F9 8 0.2104 0.0766 0.9801 1
F F10 8 0.2263 0.2823 0.2836 1
F F11 4 0.0000 0.0154 0.7500 1
] | 6.032 | 0.7204 |
MP | Cs10P4PdSe16 | data_[Cs20P8Pd2Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [14.2753]
_cell_length_b [14.2753]
_cell_length_c [11.9483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [Cs10P4PdSe16]
_chemical_formula_sum '[Cs20 P8 Pd2 Se32]'
_cell_volume [2434.8591]
_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
[
Cs Cs0 8 0.2588 0.2588 0.2500 1
Cs Cs1 4 0.0000 0.1585 0.0000 1
Cs Cs2 4 0.0000 0.5000 0.1978 1
Cs Cs3 4 0.3536 0.5000 0.5000 1
P P4 4 0.0000 0.2637 0.5000 1
P P5 4 0.2413 0.5000 0.0000 1
Pd Pd6 2 0.0000 0.5000 0.5000 1
Se Se7 8 0.0000 0.1785 0.3481 1
Se Se8 8 0.1175 0.3716 0.5000 1
Se Se9 8 0.1511 0.3711 0.0000 1
Se Se10 8 0.3295 0.5000 0.1532 1
] | 1.253 | 0.3575 |
MP | H2S | data_[H32S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2]
_cell_length_a [13.6555]
_cell_length_b [13.6555]
_cell_length_c [4.2804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [77]
_chemical_formula_structural [H2S]
_chemical_formula_sum '[H32 S16]'
_cell_volume [798.1846]
_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
[
H H0 4 0.0572 0.6050 0.8499 1
H H1 4 0.0604 0.1062 0.8472 1
H H2 4 0.1049 0.4396 0.3432 1
H H3 4 0.1287 0.6893 0.1468 1
H H4 4 0.1315 0.1896 0.1478 1
H H5 4 0.1871 0.3684 0.6414 1
H H6 4 0.3127 0.6290 0.3589 1
H H7 4 0.3958 0.5576 0.6541 1
S S8 4 0.0982 0.3548 0.5087 1
S S9 4 0.1021 0.8536 0.5063 1
S S10 4 0.1444 0.6022 0.0030 1
S S11 4 0.3567 0.4015 0.9925 1
] | 4.261 | 0.6333 |
MP | Bi3Sb5Pb4O21 | data_[Bi3Sb5Pb4O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4318]
_cell_length_b [7.4592]
_cell_length_c [10.1796]
_cell_angle_alpha [89.6909]
_cell_angle_beta [89.6461]
_cell_angle_gamma [60.5526]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi3Sb5Pb4O21]
_chemical_formula_sum '[Bi3 Sb5 Pb4 O21]'
_cell_volume [491.3925]
_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
[
Bi Bi0 1 0.1380 0.7123 0.3547 1
Bi Bi1 1 0.2976 0.8498 0.6434 1
Bi Bi2 1 0.8463 0.2953 0.6393 1
Sb Sb3 1 0.0006 0.4998 0.9999 1
Sb Sb4 1 0.3362 0.3340 0.7019 1
Sb Sb5 1 0.5003 0.5011 0.0002 1
Sb Sb6 1 0.5004 0.9986 0.0005 1
Sb Sb7 1 0.6693 0.6629 0.3025 1
Pb Pb8 1 0.0013 0.9996 0.0007 1
Pb Pb9 1 0.1615 0.1720 0.3331 1
Pb Pb10 1 0.6574 0.1731 0.3292 1
Pb Pb11 1 0.8269 0.8330 0.6648 1
O O12 1 0.0000 0.0043 0.7584 1
O O13 1 0.0272 0.9856 0.5073 1
O O14 1 0.0698 0.4660 0.8074 1
O O15 1 0.2027 0.2022 0.0442 1
O O16 1 0.2027 0.5958 0.0428 1
O O17 1 0.2056 0.2008 0.5959 1
O O18 1 0.2107 0.5932 0.5919 1
O O19 1 0.4033 0.7981 0.9580 1
O O20 1 0.4101 0.7893 0.4115 1
O O21 1 0.4665 0.0696 0.8085 1
O O22 1 0.4701 0.4682 0.8063 1
O O23 1 0.5333 0.5334 0.1945 1
O O24 1 0.5372 0.9256 0.1926 1
O O25 1 0.5944 0.2032 0.0443 1
O O26 1 0.6007 0.2032 0.5948 1
O O27 1 0.7982 0.7971 0.9565 1
O O28 1 0.7984 0.4039 0.9591 1
O O29 1 0.7992 0.4019 0.4111 1
O O30 1 0.8033 0.7936 0.4068 1
O O31 1 0.9337 0.5338 0.1937 1
O O32 1 0.9970 0.9994 0.2440 1
] | 1.377 | 0.3762 |
MP | Pa2P3 | data_[Pa2P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.6699]
_cell_length_b [9.6699]
_cell_length_c [34.4565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pa2P3]
_chemical_formula_sum '[Pa2 P3]'
_cell_volume [3221.9014]
_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
[
Pa Pa0 2 0.5000 0.5000 0.2873 1
P P1 2 0.5000 0.5000 0.3546 1
P P2 1 0.5000 0.5000 0.0000 1
] | 0.15 | 0.0875 |
MP | LuH6(ClO5)3 | data_[Lu2H12Cl6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5720]
_cell_length_b [8.5018]
_cell_length_c [10.6539]
_cell_angle_alpha [79.6660]
_cell_angle_beta [78.4047]
_cell_angle_gamma [63.8222]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LuH6(ClO5)3]
_chemical_formula_sum '[Lu2 H12 Cl6 O30]'
_cell_volume [599.7226]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.2166 0.9834 0.7471 1
H H1 2 0.0537 0.2917 0.5504 1
H H2 2 0.1080 0.7817 0.3948 1
H H3 2 0.1447 0.1736 0.9748 1
H H4 2 0.1957 0.2827 0.8477 1
H H5 2 0.3665 0.2910 0.2959 1
H H6 2 0.4273 0.2637 0.1482 1
Cl Cl7 2 0.0356 0.6573 0.7561 1
Cl Cl8 2 0.2694 0.7737 0.0706 1
Cl Cl9 2 0.4867 0.7880 0.4445 1
O O10 2 0.0211 0.2103 0.6178 1
O O11 2 0.0486 0.3749 0.3423 1
O O12 2 0.0975 0.8028 0.6990 1
O O13 2 0.1133 0.2871 0.1323 1
O O14 2 0.1370 0.9088 0.1579 1
O O15 2 0.1844 0.8262 0.9463 1
O O16 2 0.1902 0.1689 0.8820 1
O O17 2 0.2107 0.5033 0.7903 1
O O18 2 0.2732 0.6046 0.1225 1
O O19 2 0.3454 0.9259 0.5273 1
O O20 2 0.3502 0.3363 0.4884 1
O O21 2 0.3830 0.7030 0.4040 1
O O22 2 0.4372 0.1234 0.6708 1
O O23 2 0.4625 0.7750 0.0468 1
O O24 2 0.4792 0.2343 0.2307 1
] | 5.479 | 0.6961 |
MP | CoH6(NCl)2 | data_[Co4H24N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5427]
_cell_length_b [8.0266]
_cell_length_c [8.0092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CoH6(NCl)2]
_chemical_formula_sum '[Co4 H24 N8 Cl8]'
_cell_volume [484.8927]
_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
[
Co Co0 4 0.0000 0.2500 0.2433 1
H H1 16 0.1084 0.0553 0.8296 1
H H2 8 0.0000 0.0653 0.6509 1
N N3 8 0.0000 0.0101 0.7660 1
Cl Cl4 8 0.2423 0.2500 0.4602 1
] | 0.235 | 0.1216 |
MP | CuHg3As2Br3 | data_[Cu12Hg36As24Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.4094]
_cell_length_b [9.5282]
_cell_length_c [15.3859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuHg3As2Br3]
_chemical_formula_sum '[Cu12 Hg36 As24 Br36]'
_cell_volume [3075.4636]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1698 0.7661 0.7899 1
Cu Cu1 4 0.0000 0.3866 0.7500 1
Hg Hg2 8 0.1650 0.4964 0.0012 1
Hg Hg3 8 0.1684 0.2970 0.7492 1
Hg Hg4 8 0.1688 0.0042 0.0023 1
Hg Hg5 4 0.0000 0.0000 0.0000 1
Hg Hg6 4 0.0000 0.1788 0.2500 1
Hg Hg7 4 0.0000 0.5000 0.0000 1
As As8 8 0.0676 0.1328 0.4512 1
As As9 8 0.0998 0.3551 0.5501 1
As As10 8 0.2307 0.3575 0.9481 1
Br Br11 8 0.0541 0.2656 0.9152 1
Br Br12 8 0.0772 0.4224 0.2510 1
Br Br13 8 0.1206 0.0114 0.2541 1
Br Br14 8 0.2263 0.6327 0.7386 1
Br Br15 4 0.2500 0.2500 0.5000 1
] | 0.273 | 0.1354 |
MP | Na4XeO12 | data_[Na16Xe4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.3580]
_cell_length_b [16.4612]
_cell_length_c [10.9154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na4XeO12]
_chemical_formula_sum '[Na16 Xe4 O48]'
_cell_volume [1142.4006]
_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 0.0613 0.5234 0.1573 1
Na Na1 8 0.1159 0.2317 0.3657 1
Xe Xe2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0569 0.6785 0.9427 1
O O4 8 0.0573 0.6004 0.9258 1
O O5 8 0.2278 0.1105 0.6772 1
O O6 8 0.2289 0.6505 0.2053 1
O O7 8 0.2338 0.1866 0.6556 1
O O8 8 0.2368 0.0990 0.2996 1
] | 0.173 | 0.0972 |
MP | Pt(C4N3)2 | data_[Pt2C16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pmna]
_cell_length_a [7.0855]
_cell_length_b [5.2091]
_cell_length_c [14.6025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Pt(C4N3)2]
_chemical_formula_sum '[Pt2 C16 N12]'
_cell_volume [538.9622]
_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
[
Pt Pt0 2 0.0000 0.0000 0.0000 1
C C1 8 0.1666 0.2719 0.6003 1
C C2 4 0.0000 0.3724 0.6362 1
C C3 4 0.0000 0.4400 0.2937 1
N N4 8 0.2003 0.1804 0.9340 1
N N5 4 0.0000 0.2845 0.2359 1
] | 2.364 | 0.4927 |
MP | Te(NO3)2 | data_[Te2N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9108]
_cell_length_b [5.8287]
_cell_length_c [6.7422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te(NO3)2]
_chemical_formula_sum '[Te2 N4 O12]'
_cell_volume [295.3647]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0000 0.0000 0.0000 1
N N1 4 0.1334 0.5000 0.2595 1
O O2 8 0.0356 0.2248 0.8139 1
O O3 4 0.1737 0.5000 0.4371 1
] | 1.349 | 0.3721 |
MP | MgGeO3 | data_[Mg4Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.8517]
_cell_length_b [9.4830]
_cell_length_c [7.0256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgGeO3]
_chemical_formula_sum '[Mg4 Ge4 O12]'
_cell_volume [189.9903]
_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 4 0.0000 0.2609 0.2500 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.3687 0.5595 1
O O3 4 0.0000 0.0841 0.7500 1
] | 2.474 | 0.5032 |
MP | Rb2CeCl5 | data_[Rb8Ce4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6198]
_cell_length_b [9.0726]
_cell_length_c [8.2287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2CeCl5]
_chemical_formula_sum '[Rb8 Ce4 Cl20]'
_cell_volume [1016.8003]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1741 0.0007 0.5324 1
Ce Ce1 4 0.0030 0.2500 0.0705 1
Cl Cl2 8 0.0810 0.5380 0.1509 1
Cl Cl3 4 0.0113 0.2500 0.4122 1
Cl Cl4 4 0.1649 0.2500 0.8617 1
Cl Cl5 4 0.1949 0.7500 0.8296 1
] | 0.139 | 0.0826 |
MP | LiMnP2O7 | data_[Li2Mn2P4O14]
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
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 [4.8088]
_cell_length_b [8.3527]
_cell_length_c [7.1171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMnP2O7]
_chemical_formula_sum '[Li2 Mn2 P4 O14]'
_cell_volume [269.8014]
_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 0.1821 0.3817 0.1805 1
Mn Mn1 2 0.2111 0.7432 0.2265 1
P P2 2 0.2112 0.4539 0.5943 1
P P3 2 0.4002 0.0632 0.0125 1
O O4 2 0.0660 0.9144 0.3532 1
O O5 2 0.1373 0.5368 0.3945 1
O O6 2 0.1911 0.2086 0.9779 1
O O7 2 0.2429 0.9030 0.9881 1
O O8 2 0.3891 0.5690 0.1102 1
O O9 2 0.3980 0.3026 0.6019 1
O O10 2 0.4000 0.5846 0.7560 1
] | 1.315 | 0.367 |
MP | Na2HoNb5O15 | data_[Na4Ho2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.6507]
_cell_length_b [12.6507]
_cell_length_c [3.9366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Na2HoNb5O15]
_chemical_formula_sum '[Na4 Ho2 Nb10 O30]'
_cell_volume [630.0151]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1731 0.3269 0.5000 1
Ho Ho1 2 0.0000 0.0000 0.5000 1
Nb Nb2 8 0.0784 0.7881 0.0000 1
Nb Nb3 2 0.0000 0.5000 0.0000 1
O O4 8 0.0024 0.3408 0.0000 1
O O5 8 0.0559 0.1299 0.0000 1
O O6 8 0.0815 0.8133 0.5000 1
O O7 4 0.2248 0.7248 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 1.923 | 0.4465 |
MP | LaSClO4 | data_[La4S4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8249]
_cell_length_b [8.2270]
_cell_length_c [8.7352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaSClO4]
_chemical_formula_sum '[La4 S4 Cl4 O16]'
_cell_volume [448.6214]
_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 4 0.3789 0.1925 0.7687 1
S S1 4 0.2243 0.5818 0.9340 1
Cl Cl2 4 0.2739 0.0360 0.0311 1
O O3 4 0.0077 0.6509 0.8705 1
O O4 4 0.2183 0.0913 0.3851 1
O O5 4 0.3238 0.5880 0.1242 1
O O6 4 0.3667 0.6814 0.8799 1
] | 4.094 | 0.6235 |
MP | SrCaMg14O16 | data_[Sr1Ca1Mg14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.4335]
_cell_length_b [8.6877]
_cell_length_c [8.8446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [SrCaMg14O16]
_chemical_formula_sum '[Sr1 Ca1 Mg14 O16]'
_cell_volume [340.6640]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.5000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2585 0.2474 1
Mg Mg3 2 0.5000 0.0000 0.2457 1
Mg Mg4 2 0.5000 0.2570 0.0000 1
Mg Mg5 2 0.5000 0.2598 0.5000 1
Mg Mg6 2 0.5000 0.5000 0.2494 1
Mg Mg7 1 0.0000 0.5000 0.0000 1
Mg Mg8 1 0.0000 0.5000 0.5000 1
O O9 4 0.5000 0.2509 0.2497 1
O O10 2 0.0000 0.0000 0.2422 1
O O11 2 0.0000 0.2657 0.0000 1
O O12 2 0.0000 0.2725 0.5000 1
O O13 2 0.0000 0.5000 0.2476 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 2.635 | 0.5177 |
MP | Li2Cr5O12 | data_[Li8Cr20O48]
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 [Pbcn]
_cell_length_a [12.5334]
_cell_length_b [9.1077]
_cell_length_c [9.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Cr5O12]
_chemical_formula_sum '[Li8 Cr20 O48]'
_cell_volume [1034.2574]
_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 0.1890 0.2177 0.2272 1
Cr Cr1 8 0.1204 0.2488 0.5332 1
Cr Cr2 8 0.1424 0.0997 0.8957 1
Cr Cr3 4 0.0000 0.4627 0.2500 1
O O4 8 0.0153 0.1459 0.9349 1
O O5 8 0.0656 0.4352 0.6310 1
O O6 8 0.0879 0.3525 0.3374 1
O O7 8 0.1630 0.0884 0.3967 1
O O8 8 0.1747 0.1736 0.7247 1
O O9 8 0.2287 0.1745 0.0246 1
] | 0.601 | 0.231 |
MP | RhN5Cl3 | data_[Rh4N20Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3303]
_cell_length_b [6.7228]
_cell_length_c [7.2346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RhN5Cl3]
_chemical_formula_sum '[Rh4 N20 Cl12]'
_cell_volume [696.9765]
_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
[
Rh Rh0 4 0.0923 0.2500 0.2049 1
N N1 8 0.1261 0.5632 0.2015 1
N N2 4 0.0460 0.7500 0.6858 1
N N3 4 0.1125 0.2500 0.9659 1
N N4 4 0.1835 0.2500 0.3675 1
Cl Cl5 8 0.1098 0.5388 0.7425 1
Cl Cl6 4 0.0685 0.7500 0.2354 1
] | 0.407 | 0.1787 |
MP | Ba(HoTe2)2 | data_[Ba4Ho8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7973]
_cell_length_b [4.4758]
_cell_length_c [16.2683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(HoTe2)2]
_chemical_formula_sum '[Ba4 Ho8 Te16]'
_cell_volume [1004.6290]
_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 0.2387 0.2500 0.6696 1
Ho Ho1 4 0.0590 0.2500 0.8902 1
Ho Ho2 4 0.0807 0.2500 0.4035 1
Te Te3 4 0.0275 0.7500 0.2842 1
Te Te4 4 0.0898 0.2500 0.0759 1
Te Te5 4 0.1268 0.7500 0.5284 1
Te Te6 4 0.2047 0.7500 0.8403 1
] | 0.785 | 0.2728 |
MP | Pb(ClO2)2 | data_[Pb4Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [6.1198]
_cell_length_b [12.9342]
_cell_length_c [6.1134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Pb(ClO2)2]
_chemical_formula_sum '[Pb4 Cl8 O16]'
_cell_volume [483.9013]
_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 4 0.0000 0.0000 0.0000 1
Cl Cl1 8 0.0000 0.1747 0.5000 1
O O2 16 0.1533 0.1057 0.3488 1
] | 1.162 | 0.3429 |
MP | SrLaMnMoO6 | data_[Sr2La2Mn2Mo2O12]
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
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6956]
_cell_length_b [5.8380]
_cell_length_c [9.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrLaMnMoO6]
_chemical_formula_sum '[Sr2 La2 Mn2 Mo2 O12]'
_cell_volume [271.3951]
_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 0.7596 0.2107 0.2530 1
La La1 2 0.2430 0.3007 0.7513 1
Mn Mn2 2 0.5003 0.2463 0.5017 1
Mo Mo3 2 0.0007 0.2462 0.0009 1
O O4 2 0.1573 0.4782 0.4485 1
O O5 2 0.2312 0.0589 0.9543 1
O O6 2 0.3189 0.2861 0.2406 1
O O7 2 0.6579 0.2212 0.7592 1
O O8 2 0.7674 0.4449 0.0370 1
O O9 2 0.8638 0.0434 0.5537 1
] | 0.724 | 0.2596 |
MP | Re6Te7Se8 | data_[Re24Te28Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.8593]
_cell_length_b [14.3838]
_cell_length_c [12.9063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Re6Te7Se8]
_chemical_formula_sum '[Re24 Te28 Se32]'
_cell_volume [2387.2255]
_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 0.0079 0.5504 0.1343 1
Re Re1 8 0.0599 0.1109 0.5478 1
Re Re2 8 0.1327 0.5478 0.9703 1
Te Te3 8 0.0444 0.6328 0.3243 1
Te Te4 8 0.1441 0.2227 0.1147 1
Te Te5 8 0.1755 0.1250 0.9228 1
Te Te6 4 0.0000 0.0000 0.0000 1
Se Se7 8 0.0608 0.6020 0.7958 1
Se Se8 8 0.0767 0.7001 0.0534 1
Se Se9 8 0.1776 0.1080 0.3888 1
Se Se10 8 0.1934 0.0132 0.6458 1
] | 0.951 | 0.3058 |
MP | RbNbSiO5 | data_[Rb32Nb32Si32O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [40.8435]
_cell_length_b [10.4154]
_cell_length_c [10.4152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [RbNbSiO5]
_chemical_formula_sum '[Rb32 Nb32 Si32 O160]'
_cell_volume [4284.2866]
_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
[
Rb Rb0 4 0.0523 0.2955 0.8025 1
Rb Rb1 4 0.0552 0.7953 0.3054 1
Rb Rb2 4 0.1241 0.0196 0.0797 1
Rb Rb3 4 0.1259 0.5009 0.6002 1
Rb Rb4 4 0.1948 0.7954 0.4449 1
Rb Rb5 4 0.1977 0.2954 0.9479 1
Rb Rb6 4 0.2500 0.5452 0.2368 1
Rb Rb7 2 0.0000 0.0584 0.5000 1
Rb Rb8 2 0.0000 0.5320 0.0000 1
Nb Nb9 4 0.0317 0.9298 0.8989 1
Nb Nb10 4 0.0324 0.6610 0.6642 1
Nb Nb11 4 0.0355 0.4127 0.4188 1
Nb Nb12 4 0.0362 0.1783 0.1520 1
Nb Nb13 4 0.2138 0.6618 0.8461 1
Nb Nb14 4 0.2145 0.9292 0.0812 1
Nb Nb15 4 0.2176 0.1777 0.3327 1
Nb Nb16 4 0.2183 0.4131 0.6023 1
Si Si17 4 0.0828 0.9304 0.6813 1
Si Si18 4 0.0828 0.6597 0.9837 1
Si Si19 4 0.0861 0.1456 0.4696 1
Si Si20 4 0.0861 0.4447 0.2019 1
Si Si21 4 0.1639 0.9289 0.7641 1
Si Si22 4 0.1639 0.6611 0.0632 1
Si Si23 4 0.1672 0.4463 0.2816 1
Si Si24 4 0.1673 0.1439 0.5523 1
O O25 4 0.0049 0.0462 0.1922 1
O O26 4 0.0049 0.5443 0.3177 1
O O27 4 0.0165 0.7952 0.7665 1
O O28 4 0.0200 0.2951 0.2700 1
O O29 4 0.0526 0.0610 0.0325 1
O O30 4 0.0527 0.5289 0.5723 1
O O31 4 0.0616 0.5916 0.8465 1
O O32 4 0.0620 0.9989 0.7776 1
O O33 4 0.0663 0.3256 0.1139 1
O O34 4 0.0666 0.2654 0.5189 1
O O35 4 0.0699 0.7844 0.6414 1
O O36 4 0.0703 0.8064 0.9987 1
O O37 4 0.0746 0.1193 0.3102 1
O O38 4 0.0748 0.4711 0.3392 1
O O39 4 0.0766 0.5791 0.1140 1
O O40 4 0.0767 0.0113 0.5393 1
O O41 4 0.1234 0.9371 0.7541 1
O O42 4 0.1234 0.6541 0.9937 1
O O43 4 0.1266 0.4156 0.2355 1
O O44 4 0.1266 0.1760 0.5185 1
O O45 4 0.1733 0.0078 0.6394 1
O O46 4 0.1734 0.5826 0.2073 1
O O47 4 0.1752 0.8096 0.1010 1
O O48 4 0.1754 0.7810 0.7495 1
O O49 4 0.1797 0.4737 0.4409 1
O O50 4 0.1801 0.1168 0.4192 1
O O51 4 0.1834 0.9975 0.9035 1
O O52 4 0.1837 0.5929 0.9641 1
O O53 4 0.1880 0.2609 0.6417 1
O O54 4 0.1884 0.3301 0.2347 1
O O55 4 0.1973 0.0648 0.1811 1
O O56 4 0.1974 0.5251 0.7133 1
O O57 4 0.2300 0.7952 0.9799 1
O O58 4 0.2335 0.2952 0.4835 1
O O59 4 0.2451 0.8577 0.2442 1
O O60 4 0.2451 0.7322 0.7461 1
O O61 4 0.2497 0.0446 0.4287 1
O O62 4 0.2498 0.0458 0.0555 1
O O63 2 0.0000 0.2392 0.0000 1
O O64 2 0.0000 0.3507 0.5000 1
O O65 2 0.0000 0.7239 0.5000 1
O O66 2 0.0000 0.8660 0.0000 1
] | 3.069 | 0.5536 |
MP | LiV2O5 | data_[Li2V4O10]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.5676]
_cell_length_b [4.9139]
_cell_length_c [11.6068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiV2O5]
_chemical_formula_sum '[Li2 V4 O10]'
_cell_volume [203.4781]
_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 0.6776 0.6888 1
V V1 2 0.0000 0.8618 0.1011 1
V V2 2 0.0000 0.9287 0.3994 1
O O3 2 0.0000 0.0348 0.2528 1
O O4 2 0.0000 0.5280 0.1306 1
O O5 2 0.0000 0.5989 0.3934 1
O O6 2 0.0000 0.9500 0.9312 1
O O7 2 0.0000 0.9934 0.5748 1
] | 1.542 | 0.3994 |
MP | FeBi(SeO3)3 | data_[Fe4Bi4Se12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.7475]
_cell_length_b [8.8827]
_cell_length_c [12.9321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [FeBi(SeO3)3]
_chemical_formula_sum '[Fe4 Bi4 Se12 O36]'
_cell_volume [889.9664]
_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 0.2479 0.7781 0.1705 1
Bi Bi1 4 0.2160 0.2092 0.9722 1
Se Se2 4 0.0635 0.4503 0.1761 1
Se Se3 4 0.0737 0.9005 0.7233 1
Se Se4 4 0.0907 0.4089 0.4562 1
O O5 4 0.0371 0.6415 0.1697 1
O O6 4 0.0444 0.3959 0.0453 1
O O7 4 0.0566 0.0743 0.6655 1
O O8 4 0.0835 0.6066 0.4579 1
O O9 4 0.1226 0.3733 0.5848 1
O O10 4 0.1311 0.8919 0.0529 1
O O11 4 0.1378 0.3349 0.7963 1
O O12 4 0.1462 0.9010 0.2899 1
O O13 4 0.1786 0.7893 0.6330 1
] | 2.625 | 0.5169 |
MP | CsTiH10C4O13 | data_[Cs2Ti2H20C8O26]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7670]
_cell_length_b [11.5184]
_cell_length_c [8.0498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsTiH10C4O13]
_chemical_formula_sum '[Cs2 Ti2 H20 C8 O26]'
_cell_volume [624.9282]
_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
[
Cs Cs0 2 0.0467 0.7500 0.7167 1
Ti Ti1 2 0.3422 0.7500 0.2240 1
H H2 4 0.0337 0.1777 0.8684 1
H H3 4 0.1734 0.0363 0.7246 1
H H4 4 0.2392 0.0219 0.9163 1
H H5 4 0.3387 0.1789 0.5688 1
H H6 4 0.4699 0.1813 0.0580 1
C C7 4 0.2732 0.5304 0.4078 1
C C8 4 0.3408 0.0095 0.2413 1
O O9 4 0.1256 0.0419 0.8376 1
O O10 4 0.2444 0.0417 0.5215 1
O O11 4 0.2505 0.6406 0.4172 1
O O12 4 0.3538 0.1150 0.2074 1
O O13 4 0.3776 0.5761 0.1452 1
O O14 2 0.0473 0.7500 0.1173 1
O O15 2 0.3829 0.2500 0.6326 1
O O16 2 0.4721 0.7500 0.9973 1
] | 0.559 | 0.2205 |
MP | Te3(OF6)2 | data_[Te24O16F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.7302]
_cell_length_b [11.7302]
_cell_length_c [24.5197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Te3(OF6)2]
_chemical_formula_sum '[Te24 O16 F96]'
_cell_volume [3373.8524]
_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 16 0.0226 0.7531 0.8835 1
Te Te1 8 0.0000 0.2500 0.1250 1
O O2 16 0.1323 0.1443 0.1341 1
F F3 16 0.0008 0.2853 0.2040 1
F F4 16 0.0269 0.1944 0.6725 1
F F5 16 0.0485 0.2163 0.5283 1
F F6 16 0.0688 0.6801 0.9503 1
F F7 16 0.0949 0.2904 0.8311 1
F F8 16 0.1122 0.1456 0.4021 1
] | 0.035 | 0.0285 |
MP | EuMg(BO2)5 | data_[Eu4Mg4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7847]
_cell_length_b [7.6787]
_cell_length_c [12.6726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuMg(BO2)5]
_chemical_formula_sum '[Eu4 Mg4 B20 O40]'
_cell_volume [641.3586]
_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
[
Eu Eu0 4 0.0478 0.1861 0.2380 1
Mg Mg1 4 0.4776 0.5903 0.8742 1
B B2 4 0.0911 0.6741 0.6049 1
B B3 4 0.1573 0.5986 0.0007 1
B B4 4 0.2749 0.0322 0.0551 1
B B5 4 0.3475 0.5774 0.2603 1
B B6 4 0.4806 0.1856 0.9124 1
O O7 4 0.0294 0.7248 0.9839 1
O O8 4 0.0888 0.1076 0.9200 1
O O9 4 0.1221 0.5476 0.8835 1
O O10 4 0.2043 0.7134 0.2322 1
O O11 4 0.2352 0.5294 0.6471 1
O O12 4 0.3161 0.5324 0.1313 1
O O13 4 0.3182 0.0846 0.8068 1
O O14 4 0.3246 0.6244 0.5103 1
O O15 4 0.4324 0.1533 0.4311 1
O O16 4 0.4479 0.1516 0.1335 1
] | 0.012 | 0.0122 |
MP | Mn5Cr3O16 | data_[Mn10Cr6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8342]
_cell_length_b [5.8406]
_cell_length_c [19.3583]
_cell_angle_alpha [98.6015]
_cell_angle_beta [90.0753]
_cell_angle_gamma [119.9176]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5Cr3O16]
_chemical_formula_sum '[Mn10 Cr6 O32]'
_cell_volume [563.0822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0003 0.0004 0.4997 1
Mn Mn1 1 0.1250 0.7501 0.8750 1
Mn Mn2 1 0.1253 0.7510 0.3751 1
Mn Mn3 1 0.3747 0.2489 0.1249 1
Mn Mn4 1 0.3750 0.2501 0.6250 1
Mn Mn5 1 0.4999 0.9998 1.0000 1
Mn Mn6 1 0.6250 0.7500 0.8750 1
Mn Mn7 1 0.6258 0.7510 0.3751 1
Mn Mn8 1 0.7498 0.4998 0.7503 1
Mn Mn9 1 0.8741 0.2489 0.1249 1
Cr Cr10 1 0.1254 0.2504 0.3752 1
Cr Cr11 1 0.2500 0.5001 0.2500 1
Cr Cr12 1 0.3749 0.7497 0.1248 1
Cr Cr13 1 0.6248 0.2498 0.8751 1
Cr Cr14 1 0.8750 0.7500 0.6249 1
Cr Cr15 1 0.8751 0.2501 0.6250 1
O O16 1 0.0191 0.6019 0.6841 1
O O17 1 0.0599 0.1184 0.6758 1
O O18 1 0.0797 0.5992 0.1835 1
O O19 1 0.0806 0.1608 0.1828 1
O O20 1 0.1694 0.3357 0.5657 1
O O21 1 0.1700 0.8996 0.5662 1
O O22 1 0.1907 0.3818 0.0741 1
O O23 1 0.2297 0.8985 0.0661 1
O O24 1 0.2707 0.1015 0.4337 1
O O25 1 0.3095 0.6185 0.4259 1
O O26 1 0.3304 0.1009 0.9338 1
O O27 1 0.3317 0.6630 0.9338 1
O O28 1 0.4193 0.8391 0.3172 1
O O29 1 0.4202 0.4008 0.3166 1
O O30 1 0.4407 0.8818 0.8240 1
O O31 1 0.4794 0.3993 0.8163 1
O O32 1 0.5193 0.5990 0.1835 1
O O33 1 0.5593 0.1182 0.1762 1
O O34 1 0.5802 0.6005 0.6837 1
O O35 1 0.5808 0.1645 0.6843 1
O O36 1 0.6680 0.3366 0.0661 1
O O37 1 0.6688 0.8983 0.0662 1
O O38 1 0.6900 0.3816 0.5742 1
O O39 1 0.7310 0.8983 0.5658 1
O O40 1 0.7702 0.1007 0.9339 1
O O41 1 0.8093 0.6182 0.9261 1
O O42 1 0.8311 0.1017 0.4337 1
O O43 1 0.8319 0.6629 0.4338 1
O O44 1 0.9183 0.8374 0.8164 1
O O45 1 0.9195 0.3991 0.8163 1
O O46 1 0.9405 0.8815 0.3238 1
O O47 1 0.9807 0.4008 0.3165 1
] | 0.518 | 0.2099 |
MP | DyTl(WO4)2 | data_[Dy4Tl4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9363]
_cell_length_b [10.6759]
_cell_length_c [7.4669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [DyTl(WO4)2]
_chemical_formula_sum '[Dy4 Tl4 W8 O32]'
_cell_volume [665.9074]
_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
[
Dy Dy0 4 0.0000 0.2239 0.2500 1
Tl Tl1 4 0.0000 0.2049 0.7500 1
W W2 8 0.1952 0.4943 0.2179 1
O O3 8 0.0200 0.3902 0.4661 1
O O4 8 0.1310 0.0857 0.1905 1
O O5 8 0.1875 0.4328 0.9419 1
O O6 8 0.2188 0.1563 0.6229 1
] | 2.917 | 0.5416 |
MP | CdGaH14O7F5 | data_[Cd2Ga2H28O14F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
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 [5.9973]
_cell_length_b [9.4761]
_cell_length_c [10.1305]
_cell_angle_alpha [107.8363]
_cell_angle_beta [102.0109]
_cell_angle_gamma [95.5622]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdGaH14O7F5]
_chemical_formula_sum '[Cd2 Ga2 H28 O14 F10]'
_cell_volume [528.0200]
_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
[
Cd Cd0 2 0.4244 0.6796 0.7508 1
Ga Ga1 2 0.0564 0.8203 0.2486 1
H H2 2 0.0291 0.2901 0.2531 1
H H3 2 0.0769 0.8763 0.7652 1
H H4 2 0.1035 0.4055 0.5881 1
H H5 2 0.1677 0.3864 0.0955 1
H H6 2 0.1970 0.5107 0.2493 1
H H7 2 0.2083 0.0870 0.5760 1
H H8 2 0.2435 0.0866 0.0047 1
H H9 2 0.2600 0.5098 0.9245 1
H H10 2 0.3250 0.3783 0.5290 1
H H11 2 0.3307 0.0085 0.1185 1
H H12 2 0.3308 0.6834 0.0239 1
H H13 2 0.3710 0.7385 0.4858 1
H H14 2 0.3826 0.1710 0.7321 1
H H15 2 0.3956 0.1462 0.4203 1
O O16 2 0.0812 0.7691 0.7146 1
O O17 2 0.2154 0.4058 0.2007 1
O O18 2 0.2258 0.1652 0.6715 1
O O19 2 0.2403 0.4581 0.5728 1
O O20 2 0.3459 0.6088 0.9349 1
O O21 2 0.3664 0.0970 0.0913 1
O O22 2 0.4829 0.2481 0.4399 1
F F23 2 0.0413 0.0482 0.8537 1
F F24 2 0.1040 0.3480 0.9155 1
F F25 2 0.1416 0.6795 0.3479 1
F F26 2 0.2230 0.9867 0.4163 1
F F27 2 0.3393 0.8191 0.1820 1
] | 4.453 | 0.6442 |
MP | Mg14AlBO16 | data_[Mg14Al1B1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5358]
_cell_length_b [8.5358]
_cell_length_c [4.2410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg14AlBO16]
_chemical_formula_sum '[Mg14 Al1 B1 O16]'
_cell_volume [309.0006]
_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 4 0.0000 0.2524 0.5000 1
Mg Mg1 4 0.2559 0.5000 0.5000 1
Mg Mg2 4 0.2561 0.2561 0.0000 1
Mg Mg3 2 0.0000 0.5000 0.0000 1
Al Al4 1 0.0000 0.0000 0.0000 1
B B5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2285 0.0000 1
O O7 4 0.2309 0.5000 0.0000 1
O O8 4 0.2499 0.2499 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.552 | 0.2187 |
MP | TmMnO3 | data_[Tm4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8124]
_cell_length_b [7.4539]
_cell_length_c [5.2708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmMnO3]
_chemical_formula_sum '[Tm4 Mn4 O12]'
_cell_volume [228.3572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0837 0.2500 0.9799 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1730 0.5600 0.1976 1
O O3 4 0.0468 0.7500 0.6263 1
] | 2.008 | 0.456 |
MP | KH5S2O9 | data_[K4H20S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4914]
_cell_length_b [13.7049]
_cell_length_c [8.5988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH5S2O9]
_chemical_formula_sum '[K4 H20 S8 O36]'
_cell_volume [842.8727]
_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 0.0953 0.5317 0.7754 1
H H1 4 0.1472 0.2256 0.4679 1
H H2 4 0.3063 0.7255 0.0499 1
H H3 4 0.3782 0.0673 0.9856 1
H H4 4 0.4509 0.7062 0.7030 1
H H5 4 0.4574 0.6693 0.2158 1
S S6 4 0.0090 0.2017 0.1222 1
S S7 4 0.4034 0.0248 0.7459 1
O O8 4 0.0562 0.6173 0.4822 1
O O9 4 0.0819 0.1743 0.2944 1
O O10 4 0.1356 0.7204 0.9055 1
O O11 4 0.1843 0.2475 0.0834 1
O O12 4 0.2549 0.0044 0.5981 1
O O13 4 0.2985 0.0663 0.8669 1
O O14 4 0.4335 0.7285 0.1422 1
O O15 4 0.4602 0.5989 0.7693 1
O O16 4 0.4967 0.0661 0.1777 1
] | 5.672 | 0.7049 |
MP | CsK2AlBr6 | data_[Cs4K8Al4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7584]
_cell_length_b [11.7584]
_cell_length_c [11.7584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2AlBr6]
_chemical_formula_sum '[Cs4 K8 Al4 Br24]'
_cell_volume [1625.7094]
_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 0.0000 0.0000 0.5000 1
K K1 8 0.2500 0.2500 0.2500 1
Al Al2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2145 1
] | 3.276 | 0.5692 |
MP | MnZnH22C5N10(Cl2O3)2 | data_[Mn2Zn2H44C10N20Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8206]
_cell_length_b [12.5290]
_cell_length_c [13.9136]
_cell_angle_alpha [109.5443]
_cell_angle_beta [102.8168]
_cell_angle_gamma [102.2195]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnZnH22C5N10(Cl2O3)2]
_chemical_formula_sum '[Mn2 Zn2 H44 C10 N20 Cl8 O12]'
_cell_volume [1190.5928]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0274 0.2260 0.2507 1
Zn Zn1 2 0.4618 0.7222 0.3006 1
H H2 2 0.0223 0.7858 0.3839 1
H H3 2 0.0308 0.5459 0.7754 1
H H4 2 0.0664 0.3800 0.9455 1
H H5 2 0.1104 0.1380 0.5500 1
H H6 2 0.1410 0.0225 0.7398 1
H H7 2 0.1625 0.7925 0.0901 1
H H8 2 0.1686 0.8472 0.9891 1
H H9 2 0.1937 0.4694 0.7731 1
H H10 2 0.2036 0.0899 0.3762 1
H H11 2 0.2188 0.7065 0.4715 1
H H12 2 0.2222 0.7190 0.6014 1
H H13 2 0.2256 0.4595 0.0750 1
H H14 2 0.2689 0.3813 0.4551 1
H H15 2 0.2738 0.1685 0.8307 1
H H16 2 0.2768 0.4604 0.3884 1
H H17 2 0.2781 0.1141 0.0625 1
H H18 2 0.3392 0.2191 0.0130 1
H H19 2 0.3524 0.0023 0.3662 1
H H20 2 0.4700 0.3077 0.2453 1
H H21 2 0.4709 0.9099 0.8108 1
H H22 2 0.4755 0.0006 0.7414 1
H H23 2 0.4830 0.5569 0.7689 1
C C24 2 0.0354 0.3087 0.0574 1
C C25 2 0.0564 0.8005 0.5395 1
C C26 2 0.2119 0.0476 0.8986 1
C C27 2 0.2698 0.6307 0.7608 1
C C28 2 0.3357 0.0895 0.2652 1
N N29 2 0.0135 0.1809 0.5486 1
N N30 2 0.1168 0.7813 0.0119 1
N N31 2 0.1209 0.3856 0.0214 1
N N32 2 0.1500 0.5365 0.7615 1
N N33 2 0.1791 0.7396 0.5374 1
N N34 2 0.2061 0.0830 0.8169 1
N N35 2 0.2838 0.0509 0.3365 1
N N36 2 0.3040 0.1315 0.9999 1
N N37 2 0.4437 0.6287 0.7671 1
N N38 2 0.4543 0.0413 0.2199 1
Cl Cl39 2 0.1544 0.7070 0.2402 1
Cl Cl40 2 0.3731 0.0808 0.6082 1
Cl Cl41 2 0.4411 0.3679 0.8397 1
Cl Cl42 2 0.4896 0.6288 0.4183 1
O O43 2 0.0079 0.8414 0.6235 1
O O44 2 0.1005 0.3227 0.1550 1
O O45 2 0.1404 0.9398 0.8835 1
O O46 2 0.1965 0.3915 0.3932 1
O O47 2 0.2231 0.7203 0.7537 1
O O48 2 0.2731 0.1637 0.2356 1
] | 4.095 | 0.6235 |
MP | MgPb2WO6 | data_[Mg4Pb8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6075]
_cell_length_b [8.0526]
_cell_length_c [5.8010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgPb2WO6]
_chemical_formula_sum '[Mg4 Pb8 W4 O24]'
_cell_volume [542.2237]
_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 4 0.1203 0.7500 0.2557 1
Pb Pb1 8 0.1453 0.0053 0.7913 1
W W2 4 0.1166 0.2500 0.2540 1
O O3 8 0.1339 0.0083 0.2291 1
O O4 4 0.0013 0.2500 0.0150 1
O O5 4 0.0103 0.2500 0.4954 1
O O6 4 0.2355 0.2500 0.9774 1
O O7 4 0.2485 0.7500 0.9626 1
] | 3.07 | 0.5537 |
MP | ZnS | data_[Zn8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8522]
_cell_length_b [3.8522]
_cell_length_c [25.2172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn8 S8]'
_cell_volume [324.0752]
_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
[
Zn Zn0 1 0.0000 0.0000 0.0001 1
Zn Zn1 1 0.0000 0.0000 0.5000 1
Zn Zn2 1 0.0000 0.0000 0.7500 1
Zn Zn3 1 0.3333 0.6667 0.1250 1
Zn Zn4 1 0.3333 0.6667 0.3751 1
Zn Zn5 1 0.6667 0.3333 0.2500 1
Zn Zn6 1 0.6667 0.3333 0.6250 1
Zn Zn7 1 0.6667 0.3333 0.8750 1
S S8 1 0.0000 0.0000 0.0938 1
S S9 1 0.0000 0.0000 0.5937 1
S S10 1 0.0000 0.0000 0.8438 1
S S11 1 0.3333 0.6667 0.2187 1
S S12 1 0.3333 0.6667 0.4688 1
S S13 1 0.6667 0.3333 0.3438 1
S S14 1 0.6667 0.3333 0.7188 1
S S15 1 0.6667 0.3333 0.9688 1
] | 2.039 | 0.4594 |
MP | KI | data_[K1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3464]
_cell_length_b [4.3464]
_cell_length_c [4.3464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KI]
_chemical_formula_sum '[K1 I1]'
_cell_volume [82.1077]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
I I1 1 0.5000 0.5000 0.5000 1
] | 3.24 | 0.5666 |
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