Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | LiBO2 | data_[Li4B4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [I-42d]
_cell_length_a [4.2328]
_cell_length_b [4.2328]
_cell_length_c [6.5938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiBO2]
_chemical_formula_sum '[Li4 B4 O8]'
_cell_volume [118.1398]
_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 0.0000 0.0000 0.5000 1
B B1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1559 0.7500 0.1250 1
] | 7.281 | 0.0 | 0.7683 | 0.0 |
MP | Li2VFeP2(HO5)2 | data_[Li6V3Fe3P6H6O30]
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
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4361]
_cell_length_b [7.4054]
_cell_length_c [14.3385]
_cell_angle_alpha [93.6417]
_cell_angle_beta [94.9083]
_cell_angle_gamma [106.2712]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VFeP2(HO5)2]
_chemical_formula_sum '[Li6 V3 Fe3 P6 H6 O30]'
_cell_volume [549.7526]
_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
[
Li Li0 2 0.0183 0.5915 0.4162 1
Li Li1 2 0.3155 0.7411 0.9179 1
Li Li2 2 0.3511 0.9260 0.7487 1
V V3 2 0.1662 0.1665 0.1670 1
V V4 1 0.5000 0.0000 0.5000 1
Fe Fe5 2 0.1669 0.6666 0.1666 1
Fe Fe6 1 0.5000 0.5000 0.5000 1
P P7 2 0.0302 0.1602 0.3927 1
P P8 2 0.3020 0.1740 0.9412 1
P P9 2 0.3649 0.4929 0.7250 1
H H10 2 0.1049 0.3843 0.0463 1
H H11 2 0.2280 0.9487 0.2870 1
H H12 2 0.4379 0.7201 0.3801 1
O O13 2 0.0344 0.2166 0.2903 1
O O14 2 0.0650 0.3886 0.1128 1
O O15 2 0.0764 0.3919 0.7314 1
O O16 2 0.1202 0.3432 0.4622 1
O O17 2 0.1289 0.3054 0.9247 1
O O18 2 0.2035 0.0302 0.4091 1
O O19 2 0.2098 0.9916 0.8710 1
O O20 2 0.2577 0.9443 0.6016 1
O O21 2 0.2684 0.9445 0.2206 1
O O22 2 0.2963 0.1151 0.0430 1
O O23 2 0.3739 0.5520 0.6230 1
O O24 2 0.3982 0.7221 0.4465 1
O O25 2 0.4093 0.7248 0.0652 1
O O26 2 0.4570 0.6750 0.7956 1
O O27 2 0.4619 0.6384 0.2583 1
] | 1.514 | 0.011 | 0.3956 | 0.0164 |
MP | CsAlFe3(SiO4)3 | data_[Cs1Al1Fe3Si3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4015]
_cell_length_b [5.4028]
_cell_length_c [10.8978]
_cell_angle_alpha [94.6104]
_cell_angle_beta [95.0961]
_cell_angle_gamma [119.9080]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsAlFe3(SiO4)3]
_chemical_formula_sum '[Cs1 Al1 Fe3 Si3 O12]'
_cell_volume [271.7157]
_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
[
Cs Cs0 1 0.5082 0.5086 0.0201 1
Al Al1 1 0.9180 0.2566 0.2379 1
Fe Fe2 1 0.0036 0.0038 0.4974 1
Fe Fe3 1 0.3418 0.6487 0.4975 1
Fe Fe4 1 0.6531 0.3431 0.4952 1
Si Si5 1 0.0798 0.7432 0.7612 1
Si Si6 1 0.2559 0.9157 0.2326 1
Si Si7 1 0.7405 0.0796 0.7609 1
O O8 1 0.0407 0.6858 0.6096 1
O O9 1 0.0622 0.0510 0.1866 1
O O10 1 0.0861 0.5771 0.1757 1
O O11 1 0.3214 0.9598 0.3903 1
O O12 1 0.3703 0.3640 0.5916 1
O O13 1 0.4302 0.9272 0.8185 1
O O14 1 0.5552 0.0742 0.1753 1
O O15 1 0.6372 0.6392 0.4099 1
O O16 1 0.6777 0.0358 0.6091 1
O O17 1 0.9264 0.4298 0.8168 1
O O18 1 0.9302 0.9308 0.8101 1
O O19 1 0.9616 0.3258 0.4037 1
] | 2.027 | 0.037 | 0.4581 | 0.0429 |
MP | H8C2BrN | data_[H64C16Br8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1533]
_cell_length_b [5.5616]
_cell_length_c [13.6319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C2BrN]
_chemical_formula_sum '[H64 C16 Br8 N8]'
_cell_volume [1071.5405]
_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
[
H H0 8 0.0016 0.0862 0.6405 1
H H1 8 0.0660 0.3031 0.0706 1
H H2 8 0.0800 0.2581 0.5689 1
H H3 8 0.0844 0.2902 0.7003 1
H H4 8 0.1392 0.1190 0.2157 1
H H5 8 0.1398 0.1243 0.9965 1
H H6 8 0.1918 0.3467 0.0776 1
H H7 8 0.2127 0.0426 0.6481 1
C C8 8 0.0724 0.1644 0.6387 1
C C9 8 0.1347 0.2140 0.0674 1
Br Br10 8 0.1351 0.3288 0.3598 1
N N11 8 0.1442 0.0317 0.1476 1
] | 4.789 | 0.081 | 0.6624 | 0.079 |
MP | SrV2O6 | data_[Sr4V8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8284]
_cell_length_b [3.7133]
_cell_length_c [12.9970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrV2O6]
_chemical_formula_sum '[Sr4 V8 O24]'
_cell_volume [474.3420]
_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 0.1356 0.2500 0.3840 1
V V1 4 0.0001 0.2500 0.8630 1
V V2 4 0.2420 0.2500 0.0953 1
O O3 4 0.0280 0.7500 0.2648 1
O O4 4 0.0353 0.2500 0.1020 1
O O5 4 0.1089 0.7500 0.5244 1
O O6 4 0.1691 0.2500 0.8906 1
O O7 4 0.1908 0.7500 0.0720 1
O O8 4 0.2160 0.7500 0.7175 1
] | 2.804 | 0.001 | 0.5323 | 0.0024 |
MP | SiF4 | data_[Si2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [5.5930]
_cell_length_b [5.5930]
_cell_length_c [5.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [SiF4]
_chemical_formula_sum '[Si2 F8]'
_cell_volume [174.9547]
_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
[
Si Si0 2 0.0000 0.0000 0.0000 1
F F1 8 0.1633 0.1633 0.8367 1
] | 7.717 | 0.0 | 0.7832 | 0.0 |
MP | Rb3NaH4 | data_[Rb3Na1H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.8440]
_cell_length_b [5.8440]
_cell_length_c [5.8440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Rb3NaH4]
_chemical_formula_sum '[Rb3 Na1 H4]'
_cell_volume [199.5894]
_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 3 0.0000 0.0000 0.5000 1
Na Na1 1 0.5000 0.5000 0.5000 1
H H2 3 0.0000 0.5000 0.5000 1
H H3 1 0.0000 0.0000 0.0000 1
] | 1.53 | 0.065 | 0.3977 | 0.0667 |
MP | Al(FeO2)2 | data_[Al4Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8606]
_cell_length_b [5.9978]
_cell_length_c [8.4109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Al(FeO2)2]
_chemical_formula_sum '[Al4 Fe8 O16]'
_cell_volume [295.6490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.2500 0.1323 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0057 0.2570 1
O O4 8 0.2455 0.2500 0.4934 1
] | 1.065 | 0.039 | 0.3264 | 0.0447 |
MP | Li5Mn3O8 | data_[Li10Mn6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0010]
_cell_length_b [5.0848]
_cell_length_c [11.8699]
_cell_angle_alpha [91.1049]
_cell_angle_beta [91.0438]
_cell_angle_gamma [108.2769]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn3O8]
_chemical_formula_sum '[Li10 Mn6 O16]'
_cell_volume [286.4654]
_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 0.0025 0.0041 0.1346 1
Li Li1 2 0.0031 0.0049 0.6243 1
Li Li2 2 0.0035 0.5045 0.2498 1
Li Li3 2 0.4955 0.9984 0.7499 1
Li Li4 1 0.5000 0.0000 0.0000 1
Li Li5 1 0.5000 0.0000 0.5000 1
Mn Mn6 2 0.4912 0.4916 0.8727 1
Mn Mn7 2 0.4945 0.4985 0.6276 1
Mn Mn8 1 0.0000 0.5000 0.0000 1
Mn Mn9 1 0.0000 0.5000 0.5000 1
O O10 2 0.2370 0.2663 0.5062 1
O O11 2 0.2412 0.7140 0.8864 1
O O12 2 0.2451 0.7250 0.6191 1
O O13 2 0.2460 0.7185 0.3848 1
O O14 2 0.2528 0.7245 0.1157 1
O O15 2 0.2583 0.2825 0.9996 1
O O16 2 0.2650 0.2517 0.7638 1
O O17 2 0.2935 0.2787 0.2394 1
] | 0.705 | 0.026 | 0.2554 | 0.0325 |
MP | P4Ru | data_[P8Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7201]
_cell_length_b [4.7019]
_cell_length_c [7.1537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4Ru]
_chemical_formula_sum '[P8 Ru2]'
_cell_volume [156.6138]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2150 0.1917 0.7490 1
P P1 4 0.3787 0.6498 0.0885 1
Ru Ru2 2 0.0000 0.0000 0.0000 1
] | 0.734 | 0.016 | 0.2618 | 0.0221 |
MP | SrV4(AgO6)2 | data_[Sr2V8Ag4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [10.7379]
_cell_length_b [10.7379]
_cell_length_c [5.0866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [SrV4(AgO6)2]
_chemical_formula_sum '[Sr2 V8 Ag4 O24]'
_cell_volume [586.4899]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.5000 1
V V1 8 0.0000 0.2827 0.0000 1
Ag Ag2 4 0.2500 0.2500 0.5000 1
O O3 16 0.0697 0.1968 0.7632 1
O O4 8 0.1170 0.3830 0.1510 1
] | 2.086 | 0.0 | 0.4645 | 0.0 |
MP | Na2TbPWO8 | data_[Na16Tb8P8W8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [6.9909]
_cell_length_b [12.3172]
_cell_length_c [18.2594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Na2TbPWO8]
_chemical_formula_sum '[Na16 Tb8 P8 W8 O64]'
_cell_volume [1572.2680]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0118 0.0574 0.8466 1
Tb Tb1 8 0.2500 0.1773 0.5000 1
P P2 8 0.2500 0.0699 0.0000 1
W W3 8 0.0000 0.2500 0.1788 1
O O4 16 0.0453 0.3693 0.7336 1
O O5 16 0.0764 0.1485 0.9915 1
O O6 16 0.2090 0.2241 0.6211 1
O O7 16 0.2338 0.0055 0.4323 1
] | 4.77 | 0.008 | 0.6614 | 0.0128 |
MP | Li2RhAu | data_[Li4Rh2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Rh 2.2800 1.3500 0.7450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9110]
_cell_length_b [10.4875]
_cell_length_c [14.8402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2RhAu]
_chemical_formula_sum '[Li4 Rh2 Au2]'
_cell_volume [1542.5183]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2498 0.5000 0.5000 1
Rh Rh1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.747 | 1.65 | 0.2647 | 0.5965 |
MP | Al2Si2Pb2O9 | data_[Al8Si8Pb8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.9717]
_cell_length_b [10.8456]
_cell_length_c [9.8672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Al2Si2Pb2O9]
_chemical_formula_sum '[Al8 Si8 Pb8 O36]'
_cell_volume [746.0803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.3536 0.7500 1
Al Al1 4 0.0000 0.5000 0.0000 1
Si Si2 8 0.2170 0.0883 0.7487 1
Pb Pb3 8 0.0497 0.1962 0.0490 1
O O4 8 0.1091 0.3593 0.5778 1
O O5 8 0.1525 0.4928 0.8368 1
O O6 8 0.1848 0.2260 0.8162 1
O O7 8 0.1925 0.3943 0.0963 1
O O8 4 0.0000 0.0226 0.7500 1
] | 2.825 | 0.014 | 0.534 | 0.0199 |
MP | Li6Mo2O7 | data_[Li12Mo4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pma2]
_cell_length_a [6.1733]
_cell_length_b [8.5144]
_cell_length_c [5.9740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [Li6Mo2O7]
_chemical_formula_sum '[Li12 Mo4 O14]'
_cell_volume [314.0028]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.2366 1
Li Li1 2 0.0000 0.5000 0.3035 1
Li Li2 2 0.0000 0.5000 0.7095 1
Li Li3 2 0.2500 0.2307 0.0366 1
Li Li4 2 0.2500 0.2642 0.4973 1
Li Li5 2 0.2500 0.7694 0.0019 1
Mo Mo6 2 0.0000 0.0000 0.7514 1
Mo Mo7 2 0.2500 0.7378 0.4801 1
O O8 4 0.0152 0.7329 0.2592 1
O O9 4 0.0201 0.7432 0.7363 1
O O10 2 0.2500 0.0037 0.9957 1
O O11 2 0.2500 0.5057 0.5049 1
O O12 2 0.2500 0.9871 0.4915 1
] | 1.113 | 0.047 | 0.3347 | 0.0518 |
MP | LiVP2(HO4)2 | data_[Li2V2P4H4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [6.9361]
_cell_length_b [7.9664]
_cell_length_c [5.3846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [LiVP2(HO4)2]
_chemical_formula_sum '[Li2 V2 P4 H4 O16]'
_cell_volume [297.5300]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.9165 1
V V1 2 0.0000 0.0000 0.2421 1
P P2 4 0.2183 0.8460 0.7373 1
H H3 4 0.0144 0.2871 0.5626 1
O O4 4 0.0452 0.7136 0.7347 1
O O5 4 0.0855 0.2538 0.2729 1
O O6 4 0.1987 0.9553 0.5047 1
O O7 4 0.2075 0.9481 0.9800 1
] | 2.016 | 0.004 | 0.4569 | 0.0073 |
MP | Er2ThOF10 | data_[Er8Th4O4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.1819]
_cell_length_b [8.1819]
_cell_length_c [12.2747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Er2ThOF10]
_chemical_formula_sum '[Er8 Th4 O4 F40]'
_cell_volume [821.7085]
_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
[
Er Er0 8 0.2409 0.2409 0.0000 1
Th Th1 4 0.0000 0.0000 0.2409 1
O O2 4 0.0000 0.5000 0.2500 1
F F3 16 0.0000 0.2217 0.1048 1
F F4 16 0.1675 0.1675 0.6613 1
F F5 8 0.0000 0.3158 0.5000 1
] | 0.969 | 0.189 | 0.3092 | 0.1497 |
MP | Mg(InTe2)2 | data_[Mg2In4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.3737]
_cell_length_b [6.3737]
_cell_length_c [12.7329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Mg(InTe2)2]
_chemical_formula_sum '[Mg2 In4 Te8]'
_cell_volume [517.2542]
_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 0.5000 0.2500 1
In In1 2 0.0000 0.0000 0.0000 1
In In2 2 0.0000 0.5000 0.7500 1
Te Te3 8 0.2275 0.2275 0.3855 1
] | 1.477 | 0.0 | 0.3905 | 0.0 |
MP | Li2MgCl4 | data_[Li8Mg4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4119]
_cell_length_b [7.4886]
_cell_length_c [10.4834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2MgCl4]
_chemical_formula_sum '[Li8 Mg4 Cl16]'
_cell_volume [581.8771]
_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 0.0000 0.2500 0.8656 1
Li Li1 4 0.2500 0.2500 0.2500 1
Mg Mg2 4 0.0000 0.0000 0.5000 1
Cl Cl3 8 0.0000 0.0126 0.2622 1
Cl Cl4 8 0.2337 0.2500 0.4966 1
] | 5.477 | 0.009 | 0.696 | 0.014 |
MP | HfPbN2 | data_[Hf2Pb2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0406]
_cell_length_b [4.0406]
_cell_length_c [8.0617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [HfPbN2]
_chemical_formula_sum '[Hf2 Pb2 N4]'
_cell_volume [131.6207]
_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
[
Hf Hf0 2 0.0000 0.5000 0.5960 1
Pb Pb1 2 0.0000 0.5000 0.1352 1
N N2 2 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.8489 1
] | 0.904 | 0.191 | 0.2969 | 0.1509 |
MP | YF3 | data_[Y6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [6.8576]
_cell_length_b [6.8576]
_cell_length_c [7.0250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [YF3]
_chemical_formula_sum '[Y6 F18]'
_cell_volume [286.1033]
_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
[
Y Y0 6 0.0000 0.3452 0.2500 1
F F1 12 0.0676 0.3740 0.9219 1
F F2 4 0.3333 0.6667 0.6861 1
F F3 2 0.0000 0.0000 0.2500 1
] | 7.429 | 0.027 | 0.7735 | 0.0335 |
MP | Li3Mn3FeO8 | data_[Li6Mn6Fe2O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8063]
_cell_length_b [5.8993]
_cell_length_c [9.5089]
_cell_angle_alpha [90.9151]
_cell_angle_beta [90.6013]
_cell_angle_gamma [118.6987]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn3FeO8]
_chemical_formula_sum '[Li6 Mn6 Fe2 O16]'
_cell_volume [285.6024]
_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 0.1670 0.8320 0.4439 1
Li Li1 1 0.1718 0.3517 0.4475 1
Li Li2 1 0.3534 0.1745 0.9434 1
Li Li3 1 0.6612 0.8445 0.4435 1
Li Li4 1 0.8217 0.1639 0.9419 1
Li Li5 1 0.8253 0.6452 0.9404 1
Mn Mn6 1 0.1654 0.8346 0.7110 1
Mn Mn7 1 0.1687 0.3420 0.7133 1
Mn Mn8 1 0.3365 0.1624 0.2176 1
Mn Mn9 1 0.6618 0.8318 0.7119 1
Mn Mn10 1 0.8298 0.6563 0.2159 1
Mn Mn11 1 0.8327 0.1606 0.2136 1
Fe Fe12 1 0.3326 0.6520 0.9944 1
Fe Fe13 1 0.6653 0.3460 0.4877 1
O O14 1 0.0183 0.0185 0.8183 1
O O15 1 0.0184 0.0298 0.3256 1
O O16 1 0.0273 0.4961 0.8513 1
O O17 1 0.1647 0.8327 0.1052 1
O O18 1 0.1882 0.3173 0.0936 1
O O19 1 0.3116 0.6542 0.6008 1
O O20 1 0.3340 0.1966 0.5903 1
O O21 1 0.4785 0.5024 0.8403 1
O O22 1 0.4792 0.9528 0.8389 1
O O23 1 0.5020 0.0391 0.3547 1
O O24 1 0.5147 0.4801 0.3402 1
O O25 1 0.6462 0.2898 0.0999 1
O O26 1 0.6847 0.8268 0.0946 1
O O27 1 0.8402 0.6970 0.5902 1
O O28 1 0.8441 0.1865 0.5940 1
O O29 1 0.9548 0.4825 0.3458 1
] | 0.485 | 0.098 | 0.201 | 0.0914 |
MP | Na2Gd2B2O7 | data_[Na8Gd8B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
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 [10.7587]
_cell_length_b [6.3716]
_cell_length_c [10.4360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Gd2B2O7]
_chemical_formula_sum '[Na8 Gd8 B8 O28]'
_cell_volume [632.2534]
_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 0.3899 0.2243 0.4520 1
Na Na1 4 0.4766 0.5581 0.2408 1
Gd Gd2 4 0.0168 0.0425 0.3184 1
Gd Gd3 4 0.1849 0.5810 0.5882 1
B B4 4 0.2095 0.1517 0.6502 1
B B5 4 0.3172 0.7464 0.9220 1
O O6 4 0.0248 0.1219 0.9019 1
O O7 4 0.1505 0.5408 0.0884 1
O O8 4 0.1534 0.2452 0.2304 1
O O9 4 0.1696 0.7364 0.3684 1
O O10 4 0.3161 0.2437 0.6339 1
O O11 4 0.3701 0.6464 0.8407 1
O O12 4 0.3993 0.6700 0.5579 1
] | 3.061 | 0.0 | 0.553 | 0.0 |
MP | SrLaCuS3 | data_[Sr4La4Cu4S12]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2306]
_cell_length_b [4.1370]
_cell_length_c [11.6532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrLaCuS3]
_chemical_formula_sum '[Sr4 La4 Cu4 S12]'
_cell_volume [541.4176]
_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 0.1813 0.7500 0.4923 1
La La1 4 0.0103 0.7500 0.8169 1
Cu Cu2 4 0.2448 0.2500 0.7116 1
S S3 4 0.0508 0.2500 0.6412 1
S S4 4 0.1162 0.7500 0.0587 1
S S5 4 0.2236 0.2500 0.3043 1
] | 1.162 | 0.0 | 0.3429 | 0.0 |
MP | Ba3Nd(BO2)9 | data_[Ba6Nd2B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [P6_3/m]
_cell_length_a [7.3240]
_cell_length_b [7.3240]
_cell_length_c [17.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3Nd(BO2)9]
_chemical_formula_sum '[Ba6 Nd2 B18 O36]'
_cell_volume [826.3064]
_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 0.3333 0.6667 0.3648 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Nd Nd2 2 0.0000 0.0000 0.0000 1
B B3 12 0.1637 0.7110 0.5829 1
B B4 6 0.1184 0.4962 0.7500 1
O O5 12 0.0022 0.7466 0.5839 1
O O6 12 0.1259 0.5020 0.5821 1
O O7 6 0.0781 0.6653 0.2500 1
O O8 6 0.1684 0.7089 0.7500 1
] | 5.102 | 0.011 | 0.6782 | 0.0164 |
MP | B3H12CN4O | data_[B12H48C4N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2129]
_cell_length_b [10.3163]
_cell_length_c [10.4859]
_cell_angle_alpha [94.5676]
_cell_angle_beta [99.0032]
_cell_angle_gamma [96.3563]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B3H12CN4O]
_chemical_formula_sum '[B12 H48 C4 N16 O4]'
_cell_volume [762.1670]
_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
[
B B0 2 0.3375 0.4854 0.0236 1
B B1 2 0.3473 0.9653 0.4304 1
B B2 2 0.4194 0.0496 0.5826 1
B B3 2 0.4419 0.5459 0.8987 1
B B4 2 0.4733 0.3909 0.9425 1
B B5 2 0.4884 0.8960 0.5499 1
H H6 2 0.0019 0.3239 0.7573 1
H H7 2 0.0473 0.2890 0.2422 1
H H8 2 0.0558 0.7645 0.0385 1
H H9 2 0.0877 0.2754 0.5742 1
H H10 2 0.1013 0.3466 0.7930 1
H H11 2 0.1054 0.0916 0.4514 1
H H12 2 0.1346 0.8898 0.5616 1
H H13 2 0.1542 0.9679 0.8493 1
H H14 2 0.1782 0.4692 0.0455 1
H H15 2 0.1973 0.4406 0.2508 1
H H16 2 0.1984 0.9304 0.3595 1
H H17 2 0.2370 0.1355 0.8817 1
H H18 2 0.2569 0.7337 0.9910 1
H H19 2 0.2743 0.4729 0.5971 1
H H20 2 0.3108 0.5490 0.4545 1
H H21 2 0.3171 0.9057 0.1760 1
H H22 2 0.3434 0.0977 0.6659 1
H H23 2 0.3870 0.5909 0.7987 1
H H24 2 0.3928 0.2267 0.0903 1
H H25 2 0.3963 0.7356 0.3612 1
H H26 2 0.4045 0.6295 0.2448 1
H H27 2 0.4120 0.1230 0.2145 1
H H28 2 0.4441 0.2827 0.8838 1
H H29 2 0.4756 0.7942 0.5983 1
C C30 2 0.1443 0.3749 0.4218 1
C C31 2 0.2790 0.0328 0.0378 1
N N32 2 0.0050 0.8584 0.5909 1
N N33 2 0.0423 0.2811 0.4777 1
N N34 2 0.1189 0.3741 0.2935 1
N N35 2 0.1680 0.8042 0.9996 1
N N36 2 0.2044 0.0480 0.9159 1
N N37 2 0.2543 0.4714 0.4988 1
N N38 2 0.2640 0.9129 0.0809 1
N N39 2 0.3693 0.1346 0.1192 1
O O40 2 0.0173 0.8683 0.7185 1
O O41 2 0.3472 0.6458 0.3232 1
] | 3.05 | 0.499 | 0.5522 | 0.2954 |
MP | BCl | data_[B8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.6907]
_cell_length_b [8.6907]
_cell_length_c [5.8800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [BCl]
_chemical_formula_sum '[B8 Cl8]'
_cell_volume [444.1123]
_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
[
B B0 8 0.0000 0.0972 0.6016 1
Cl Cl1 8 0.0000 0.2588 0.7721 1
] | 3.32 | 0.281 | 0.5724 | 0.1993 |
MP | CsNa2Fe3P4ClO14 | data_[Cs4Na8Fe12P16Cl4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.1763]
_cell_length_b [5.2968]
_cell_length_c [13.9529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsNa2Fe3P4ClO14]
_chemical_formula_sum '[Cs4 Na8 Fe12 P16 Cl4 O56]'
_cell_volume [1376.0220]
_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 0.5000 0.0000 1
Na Na1 8 0.2211 0.5301 0.1508 1
Fe Fe2 8 0.1549 0.4881 0.3437 1
Fe Fe3 4 0.0000 0.0626 0.2500 1
P P4 8 0.1198 0.9895 0.6751 1
P P5 8 0.1584 0.0214 0.9932 1
Cl Cl6 4 0.0000 0.4619 0.7500 1
O O7 8 0.0418 0.0065 0.1522 1
O O8 8 0.1083 0.0300 0.5519 1
O O9 8 0.1194 0.1334 0.3875 1
O O10 8 0.1565 0.3077 0.9734 1
O O11 8 0.1567 0.2676 0.2150 1
O O12 8 0.1663 0.2087 0.7453 1
O O13 8 0.2323 0.9204 0.0731 1
] | 3.363 | 0.0 | 0.5755 | 0.0 |
MP | WSF4 | data_[W8S8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [17.6913]
_cell_length_b [5.7739]
_cell_length_c [9.8462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [WSF4]
_chemical_formula_sum '[W8 S8 F32]'
_cell_volume [1005.7698]
_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
[
W W0 4 0.1291 0.1579 0.1037 1
W W1 4 0.1528 0.4647 0.4960 1
S S2 4 0.0300 0.0126 0.1897 1
S S3 4 0.1367 0.5918 0.6959 1
F F4 4 0.0612 0.5521 0.4112 1
F F5 4 0.0976 0.4601 0.0542 1
F F6 4 0.1154 0.1574 0.5087 1
F F7 4 0.1204 0.0677 0.9200 1
F F8 4 0.1732 0.3084 0.2644 1
F F9 4 0.2014 0.9220 0.1315 1
F F10 4 0.2017 0.7131 0.4077 1
F F11 4 0.2464 0.3262 0.0106 1
] | 3.318 | 0.142 | 0.5723 | 0.1211 |
MP | Ba9LiSi10C(ClO4)7 | data_[Ba18Li2Si20C2Cl14O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [11.7448]
_cell_length_b [17.9933]
_cell_length_c [9.5689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ba9LiSi10C(ClO4)7]
_chemical_formula_sum '[Ba18 Li2 Si20 C2 Cl14 O56]'
_cell_volume [2022.1754]
_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 8 0.2047 0.3561 0.3994 1
Ba Ba1 4 0.0000 0.1400 0.2926 1
Ba Ba2 4 0.2094 0.5000 0.9944 1
Ba Ba3 2 0.0000 0.0000 0.7315 1
Li Li4 2 0.0000 0.5000 0.4604 1
Si Si5 8 0.1351 0.1588 0.9313 1
Si Si6 8 0.2165 0.3155 0.7977 1
Si Si7 4 0.0000 0.4120 0.7157 1
C C8 2 0.0000 0.5000 0.2206 1
Cl Cl9 4 0.0000 0.1732 0.6000 1
Cl Cl10 4 0.0000 0.3094 0.2116 1
Cl Cl11 4 0.1672 0.0000 0.4532 1
Cl Cl12 2 0.0000 0.0000 0.0989 1
O O13 8 0.1130 0.3774 0.7947 1
O O14 8 0.1737 0.0907 0.8337 1
O O15 8 0.1745 0.2382 0.8679 1
O O16 8 0.1934 0.1457 0.0891 1
O O17 8 0.2223 0.1972 0.3500 1
O O18 4 0.0000 0.1630 0.9690 1
O O19 4 0.0000 0.4039 0.5492 1
O O20 4 0.0964 0.5000 0.2890 1
O O21 2 0.0000 0.5000 0.0856 1
O O22 2 0.0000 0.5000 0.7691 1
] | 4.928 | 0.002 | 0.6695 | 0.0042 |
MP | Ba2SrTi3O9 | data_[Ba4Sr2Ti6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [5.6444]
_cell_length_b [16.9095]
_cell_length_c [4.0980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Ba2SrTi3O9]
_chemical_formula_sum '[Ba4 Sr2 Ti6 O18]'
_cell_volume [391.1344]
_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 0.3330 0.9950 1
Sr Sr1 2 0.0000 0.0000 0.0048 1
Ti Ti2 4 0.0000 0.1647 0.5137 1
Ti Ti3 2 0.0000 0.5000 0.5143 1
O O4 8 0.2470 0.0817 0.4730 1
O O5 4 0.0000 0.1626 0.9645 1
O O6 4 0.2500 0.2500 0.4781 1
O O7 2 0.0000 0.5000 0.9644 1
] | 1.807 | 0.007 | 0.433 | 0.0115 |
MP | KAlCo(PO4)2 | data_[K8Al8Co8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.4768]
_cell_length_b [13.2302]
_cell_length_c [8.8625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KAlCo(PO4)2]
_chemical_formula_sum '[K8 Al8 Co8 P16 O64]'
_cell_volume [1554.1247]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1861 0.2663 0.7204 1
K K1 4 0.3250 0.2598 0.2812 1
Al Al2 4 0.0742 0.3740 0.0482 1
Al Al3 4 0.1308 0.0610 0.3862 1
Co Co4 4 0.3712 0.4345 0.6204 1
Co Co5 4 0.4179 0.1207 0.9438 1
P P6 4 0.0759 0.1379 0.0323 1
P P7 4 0.1425 0.4355 0.4086 1
P P8 4 0.3510 0.0727 0.5822 1
P P9 4 0.4273 0.3622 0.9805 1
O O10 4 0.0428 0.1288 0.4701 1
O O11 4 0.0636 0.3848 0.4882 1
O O12 4 0.1150 0.2482 0.0131 1
O O13 4 0.1171 0.0716 0.9117 1
O O14 4 0.1231 0.0977 0.1934 1
O O15 4 0.1267 0.4080 0.2353 1
O O16 4 0.1321 0.4465 0.9197 1
O O17 4 0.2466 0.3952 0.4817 1
O O18 4 0.2533 0.1040 0.4667 1
O O19 4 0.3435 0.1242 0.7346 1
O O20 4 0.3610 0.0423 0.0951 1
O O21 4 0.3615 0.3924 0.8261 1
O O22 4 0.4030 0.2539 0.0252 1
O O23 4 0.4064 0.4267 0.1166 1
O O24 4 0.4411 0.1178 0.5121 1
O O25 4 0.4613 0.3595 0.5065 1
] | 3.201 | 0.0 | 0.5637 | 0.0 |
MP | Lu6Ge4O17 | data_[Lu12Ge8O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.9600]
_cell_length_b [6.8978]
_cell_length_c [10.5562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Lu6Ge4O17]
_chemical_formula_sum '[Lu12 Ge8 O34]'
_cell_volume [742.0576]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0482 0.2542 0.4743 1
Lu Lu1 4 0.1688 0.4048 0.8054 1
Lu Lu2 4 0.4269 0.1611 0.0724 1
Ge Ge3 4 0.2242 0.0769 0.2697 1
Ge Ge4 4 0.3818 0.3615 0.6024 1
O O5 4 0.0148 0.4209 0.8874 1
O O6 4 0.0995 0.0235 0.1100 1
O O7 4 0.1545 0.2780 0.3263 1
O O8 4 0.2378 0.3266 0.6364 1
O O9 4 0.2436 0.1137 0.8870 1
O O10 4 0.3528 0.4452 0.9864 1
O O11 4 0.3729 0.1437 0.2509 1
O O12 4 0.4444 0.1547 0.5499 1
O O13 2 0.5000 0.4705 0.7500 1
] | 3.821 | 0.0 | 0.6065 | 0.0 |
MP | K3IrF6 | data_[K12Ir4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0365]
_cell_length_b [9.0365]
_cell_length_c [9.0365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3IrF6]
_chemical_formula_sum '[K12 Ir4 F24]'
_cell_volume [737.9016]
_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 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Ir Ir2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2249 1
] | 2.567 | 0.038 | 0.5117 | 0.0438 |
MP | Na2Sn2Se5 | data_[Na16Sn16Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.8706]
_cell_length_b [14.3087]
_cell_length_c [12.7098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2Sn2Se5]
_chemical_formula_sum '[Na16 Sn16 Se40]'
_cell_volume [2158.7859]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0053 0.7386 0.0012 1
Na Na1 8 0.2498 0.2128 0.7456 1
Sn Sn2 8 0.0564 0.5544 0.2811 1
Sn Sn3 8 0.2347 0.0279 0.0318 1
Se Se4 8 0.0022 0.7206 0.2519 1
Se Se5 8 0.0707 0.5645 0.6207 1
Se Se6 8 0.0938 0.0541 0.6212 1
Se Se7 8 0.2408 0.2004 0.0010 1
Se Se8 8 0.2430 0.0698 0.3621 1
] | 1.042 | 0.018 | 0.3224 | 0.0243 |
MP | ScH16I3O8 | data_[Sc4H64I12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2781]
_cell_length_b [8.9048]
_cell_length_c [15.4533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScH16I3O8]
_chemical_formula_sum '[Sc4 H64 I12 O32]'
_cell_volume [1712.8253]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.2274 0.5123 0.4873 1
H H1 4 0.0387 0.0627 0.8202 1
H H2 4 0.0621 0.7299 0.4028 1
H H3 4 0.0916 0.1980 0.0051 1
H H4 4 0.1139 0.7222 0.0067 1
H H5 4 0.1140 0.2080 0.8454 1
H H6 4 0.1938 0.7417 0.8346 1
H H7 4 0.2233 0.5577 0.6688 1
H H8 4 0.2363 0.6048 0.3078 1
H H9 4 0.2543 0.0575 0.5986 1
H H10 4 0.3353 0.6161 0.6671 1
H H11 4 0.4183 0.0511 0.0095 1
H H12 4 0.4285 0.1628 0.7966 1
H H13 4 0.4370 0.5989 0.9823 1
H H14 4 0.4859 0.7046 0.7679 1
H H15 4 0.4894 0.0959 0.8928 1
H H16 4 0.4913 0.0131 0.6212 1
I I17 4 0.1292 0.0218 0.2929 1
I I18 4 0.1553 0.5121 0.1263 1
I I19 4 0.4537 0.6787 0.8798 1
O O20 4 0.0926 0.6896 0.4656 1
O O21 4 0.1017 0.1088 0.8687 1
O O22 4 0.1504 0.1509 0.0554 1
O O23 4 0.2153 0.6538 0.3555 1
O O24 4 0.2470 0.1993 0.0356 1
O O25 4 0.2592 0.6075 0.6299 1
O O26 4 0.3836 0.5410 0.5186 1
O O27 4 0.4156 0.1100 0.8475 1
] | 2.599 | 0.335 | 0.5145 | 0.2255 |
MP | Na2Si(S2O7)3 | data_[Na8Si4S24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.7366]
_cell_length_b [12.9690]
_cell_length_c [14.7269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na2Si(S2O7)3]
_chemical_formula_sum '[Na8 Si4 S24 O84]'
_cell_volume [1859.6292]
_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 0.0583 0.1987 0.0401 1
Na Na1 4 0.1124 0.8152 0.1144 1
Si Si2 4 0.0639 0.5316 0.7752 1
S S3 4 0.0204 0.9680 0.9129 1
S S4 4 0.0247 0.1128 0.5416 1
S S5 4 0.1127 0.9082 0.5860 1
S S6 4 0.1581 0.3825 0.2258 1
S S7 4 0.1727 0.5969 0.2747 1
S S8 4 0.2004 0.1038 0.8191 1
O O9 4 0.0300 0.5562 0.5388 1
O O10 4 0.0369 0.8720 0.9593 1
O O11 4 0.0419 0.9893 0.5135 1
O O12 4 0.0460 0.6548 0.0347 1
O O13 4 0.0522 0.8113 0.5626 1
O O14 4 0.0582 0.4516 0.6756 1
O O15 4 0.0640 0.1170 0.7690 1
O O16 4 0.0642 0.9479 0.6776 1
O O17 4 0.0689 0.6077 0.3426 1
O O18 4 0.0729 0.6057 0.8774 1
O O19 4 0.1028 0.3562 0.3131 1
O O20 4 0.1100 0.3301 0.1466 1
O O21 4 0.1233 0.5042 0.2038 1
O O22 4 0.1575 0.1512 0.5663 1
O O23 4 0.1765 0.9933 0.8746 1
O O24 4 0.1851 0.6181 0.7259 1
O O25 4 0.1883 0.9186 0.2589 1
O O26 4 0.1982 0.4495 0.8177 1
O O27 4 0.2009 0.6816 0.2153 1
O O28 4 0.2150 0.1831 0.8861 1
O O29 4 0.2408 0.0814 0.0806 1
] | 5.509 | 0.0 | 0.6975 | 0.0 |
MP | Zn3TeP2Pb3O14 | data_[Zn3Te1P2Pb3O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.5337]
_cell_length_b [8.5337]
_cell_length_c [5.2643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Zn3TeP2Pb3O14]
_chemical_formula_sum '[Zn3 Te1 P2 Pb3 O14]'
_cell_volume [332.0055]
_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
[
Zn Zn0 3 0.0000 0.7505 0.5000 1
Te Te1 1 0.0000 0.0000 0.0000 1
P P2 2 0.3333 0.6667 0.4589 1
Pb Pb3 3 0.0000 0.4058 0.0000 1
O O4 6 0.0922 0.2168 0.7890 1
O O5 6 0.2024 0.7274 0.3438 1
O O6 2 0.3333 0.6667 0.7508 1
] | 3.269 | 0.0 | 0.5687 | 0.0 |
MP | TcC5ClO5 | data_[Tc4C20Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7289]
_cell_length_b [11.7855]
_cell_length_c [6.0668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TcC5ClO5]
_chemical_formula_sum '[Tc4 C20 Cl4 O20]'
_cell_volume [838.6183]
_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
[
Tc Tc0 4 0.1247 0.7500 0.9492 1
C C1 8 0.0292 0.6285 0.8089 1
C C2 8 0.2243 0.6286 0.0833 1
C C3 4 0.0280 0.7500 0.2046 1
Cl Cl4 4 0.2490 0.2500 0.1186 1
O O5 8 0.0243 0.0559 0.2647 1
O O6 8 0.2197 0.0587 0.6593 1
O O7 4 0.0314 0.2500 0.6421 1
] | 2.683 | 0.17 | 0.5219 | 0.1384 |
MP | Mn3B7ClO13 | data_[Mn12B28Cl4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
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 [8.7764]
_cell_length_b [8.7783]
_cell_length_c [12.4310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Mn3B7ClO13]
_chemical_formula_sum '[Mn12 B28 Cl4 O52]'
_cell_volume [957.7136]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0178 0.9639 0.0031 1
Mn Mn1 4 0.0192 0.5358 0.9991 1
Mn Mn2 4 0.2388 0.7477 0.7196 1
B B3 4 0.0020 0.9966 0.2504 1
B B4 4 0.0029 0.5047 0.2488 1
B B5 4 0.0415 0.2492 0.8515 1
B B6 4 0.0953 0.2500 0.3199 1
B B7 4 0.2422 0.2468 0.9961 1
B B8 4 0.2461 0.0979 0.1696 1
B B9 4 0.2465 0.4009 0.1687 1
Cl Cl10 4 0.2264 0.7498 0.0106 1
O O11 4 0.0300 0.8417 0.7742 1
O O12 4 0.0324 0.0923 0.8514 1
O O13 4 0.0417 0.6674 0.2777 1
O O14 4 0.0460 0.4061 0.3390 1
O O15 4 0.0922 0.0571 0.6593 1
O O16 4 0.0930 0.4648 0.1531 1
O O17 4 0.1151 0.3232 0.9348 1
O O18 4 0.1432 0.1822 0.4222 1
O O19 4 0.1604 0.5121 0.7263 1
O O20 4 0.1640 0.9762 0.2242 1
O O21 4 0.1794 0.1243 0.0629 1
O O22 4 0.1848 0.3630 0.5649 1
O O23 4 0.2278 0.2500 0.2357 1
] | 4.208 | 0.0 | 0.6302 | 0.0 |
MP | SrH9ClO5 | data_[Sr2H18Cl2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [5.9641]
_cell_length_b [7.4588]
_cell_length_c [7.7540]
_cell_angle_alpha [89.6477]
_cell_angle_beta [72.1693]
_cell_angle_gamma [87.7825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrH9ClO5]
_chemical_formula_sum '[Sr2 H18 Cl2 O10]'
_cell_volume [328.1127]
_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 0.1762 0.9580 0.7154 1
H H1 2 0.0969 0.2878 0.4599 1
H H2 2 0.1189 0.6867 0.2050 1
H H3 2 0.1374 0.2884 0.9717 1
H H4 2 0.2963 0.1704 0.3202 1
H H5 2 0.3068 0.8045 0.0553 1
H H6 2 0.3136 0.1781 0.0521 1
H H7 2 0.3641 0.8117 0.3187 1
H H8 2 0.4545 0.2946 0.6023 1
H H9 2 0.4588 0.6767 0.8282 1
Cl Cl10 2 0.1557 0.5059 0.7180 1
O O11 2 0.1445 0.1623 0.4271 1
O O12 2 0.1733 0.1656 0.0041 1
O O13 2 0.1976 0.8030 0.1871 1
O O14 2 0.4606 0.8227 0.4049 1
O O15 2 0.4770 0.8028 0.8532 1
] | 4.619 | 0.017 | 0.6533 | 0.0232 |
MP | Na5Er4Si4O16F | data_[Na10Er8Si8O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.5981]
_cell_length_b [11.5981]
_cell_length_c [5.4185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5Er4Si4O16F]
_chemical_formula_sum '[Na10 Er8 Si8 O32 F2]'
_cell_volume [728.8816]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0896 0.3950 0.4927 1
Na Na1 2 0.0000 0.0000 0.0000 1
Er Er2 8 0.1153 0.8178 0.4766 1
Si Si3 8 0.1038 0.2464 0.9892 1
O O4 8 0.0330 0.2042 0.7424 1
O O5 8 0.0490 0.1868 0.2374 1
O O6 8 0.1100 0.3876 0.0128 1
O O7 8 0.2028 0.7630 0.0671 1
F F8 2 0.0000 0.0000 0.5000 1
] | 4.793 | 0.0 | 0.6626 | 0.0 |
MP | Bi2CO5 | data_[Bi4C2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.5975]
_cell_length_b [4.5573]
_cell_length_c [13.8801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Bi2CO5]
_chemical_formula_sum '[Bi4 C2 O10]'
_cell_volume [227.5638]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0000 0.5000 0.0199 1
Bi Bi1 2 0.0000 0.5000 0.6955 1
C C2 2 0.0000 0.5000 0.3412 1
O O3 4 0.0000 0.2566 0.2937 1
O O4 2 0.0000 0.0000 0.0895 1
O O5 2 0.0000 0.0000 0.6146 1
O O6 2 0.0000 0.5000 0.4342 1
] | 1.071 | 0.116 | 0.3275 | 0.104 |
MP | RbBiF6 | data_[Rb3Bi3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.0320]
_cell_length_b [8.0320]
_cell_length_c [8.1603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [RbBiF6]
_chemical_formula_sum '[Rb3 Bi3 F18]'
_cell_volume [455.9134]
_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
[
Rb Rb0 3 0.0000 0.0000 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0751 0.8438 0.1505 1
] | 2.639 | 0.0 | 0.5181 | 0.0 |
MP | Mn2BeCr | data_[Mn4Be2Cr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5974]
_cell_length_b [10.2516]
_cell_length_c [13.5811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mn2BeCr]
_chemical_formula_sum '[Mn4 Be2 Cr2]'
_cell_volume [1336.2264]
_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 4 0.0000 0.2249 0.0000 1
Be Be1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.0000 0.5000 0.0000 1
] | 0.163 | 3.057 | 0.093 | 0.7972 |
MP | Bi4Se3N2 | data_[Bi8Se6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.1822]
_cell_length_b [15.7597]
_cell_length_c [4.0345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Bi4Se3N2]
_chemical_formula_sum '[Bi8 Se6 N4]'
_cell_volume [456.6619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.2051 0.5659 0.0000 1
Bi Bi1 4 0.2185 0.3525 0.5000 1
Se Se2 4 0.1519 0.7120 0.5000 1
Se Se3 2 0.0000 0.0000 0.0000 1
N N4 4 0.1160 0.4243 0.0000 1
] | 0.305 | 0.238 | 0.1464 | 0.177 |
MP | Fe2Cu3(Sn3Se8)2 | data_[Fe2Cu3Sn6Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.6767]
_cell_length_b [7.7241]
_cell_length_c [10.8815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe2Cu3(Sn3Se8)2]
_chemical_formula_sum '[Fe2 Cu3 Sn6 Se16]'
_cell_volume [645.1918]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.2468 0.0000 0.7501 1
Fe Fe1 1 0.7459 0.5000 0.2471 1
Cu Cu2 1 0.0083 0.0000 0.1306 1
Cu Cu3 1 0.5099 0.5000 0.6274 1
Cu Cu4 1 0.9896 0.5000 0.8701 1
Sn Sn5 2 0.5001 0.2489 0.0025 1
Sn Sn6 2 0.9972 0.2406 0.4998 1
Sn Sn7 1 0.2567 0.5000 0.2518 1
Sn Sn8 1 0.7489 0.0000 0.7435 1
Se Se9 2 0.0220 0.2276 0.7509 1
Se Se10 2 0.4751 0.2270 0.7503 1
Se Se11 2 0.5286 0.2745 0.2506 1
Se Se12 2 0.9802 0.2708 0.2489 1
Se Se13 1 0.2463 0.5000 0.9986 1
Se Se14 1 0.2488 0.5000 0.5023 1
Se Se15 1 0.2491 0.0000 0.9782 1
Se Se16 1 0.2502 0.0000 0.5294 1
Se Se17 1 0.7366 0.0000 0.4935 1
Se Se18 1 0.7505 0.5000 0.4773 1
Se Se19 1 0.7517 0.5000 0.0198 1
Se Se20 1 0.7542 0.0000 0.9992 1
] | 0.011 | 0.036 | 0.0114 | 0.042 |
MP | KPPbS4 | data_[K4P4Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.1137]
_cell_length_b [6.7081]
_cell_length_c [6.5685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KPPbS4]
_chemical_formula_sum '[K4 P4 Pb4 S16]'
_cell_volume [754.0665]
_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 0.2090 0.7500 0.0009 1
P P1 4 0.0989 0.2500 0.2181 1
Pb Pb2 4 0.0202 0.2500 0.7140 1
S S3 8 0.1234 0.0050 0.3928 1
S S4 4 0.0193 0.7500 0.8474 1
S S5 4 0.1644 0.2500 0.9584 1
] | 2.317 | 0.0 | 0.4881 | 0.0 |
MP | Na2FeH4(SO5)2 | data_[Na4Fe2H8S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
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 [5.8143]
_cell_length_b [13.2618]
_cell_length_c [5.5505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2FeH4(SO5)2]
_chemical_formula_sum '[Na4 Fe2 H8 S4 O20]'
_cell_volume [410.3376]
_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 0.4225 0.1180 0.7403 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0903 0.2013 0.0066 1
H H3 4 0.3242 0.1503 0.1826 1
S S4 4 0.2229 0.6172 0.0755 1
O O5 4 0.0065 0.1725 0.4847 1
O O6 4 0.1883 0.1387 0.0269 1
O O7 4 0.2276 0.5435 0.8704 1
O O8 4 0.2609 0.5585 0.3175 1
O O9 4 0.4301 0.6872 0.1038 1
] | 1.848 | 0.004 | 0.4378 | 0.0073 |
MP | GdNb5Ag2O15 | data_[Gd2Nb10Ag4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.6989]
_cell_length_b [12.6989]
_cell_length_c [3.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [GdNb5Ag2O15]
_chemical_formula_sum '[Gd2 Nb10 Ag4 O30]'
_cell_volume [635.0164]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.0000 0.0000 0.5000 1
Nb Nb1 8 0.0782 0.7884 0.0000 1
Nb Nb2 2 0.0000 0.5000 0.0000 1
Ag Ag3 4 0.1746 0.3254 0.5000 1
O O4 8 0.0000 0.3411 0.0000 1
O O5 8 0.0555 0.1308 0.0000 1
O O6 8 0.0823 0.8127 0.5000 1
O O7 4 0.2260 0.7260 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 1.917 | 0.076 | 0.4458 | 0.0752 |
MP | CaBr2 | data_[Ca2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.7011]
_cell_length_b [7.0033]
_cell_length_c [4.3836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [CaBr2]
_chemical_formula_sum '[Ca2 Br4]'
_cell_volume [205.7212]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Br Br1 4 0.2236 0.8268 0.5000 1
] | 4.53 | 0.0 | 0.6485 | 0.0 |
MP | CrCoH15N5ClO8 | data_[Cr4Co4H60N20Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.6622]
_cell_length_b [12.9764]
_cell_length_c [10.2682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CrCoH15N5ClO8]
_chemical_formula_sum '[Cr4 Co4 H60 N20 Cl4 O32]'
_cell_volume [1154.1756]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.3543 0.2483 1
Co Co1 4 0.0000 0.3758 0.7349 1
H H2 8 0.0952 0.1808 0.6735 1
H H3 8 0.1278 0.3173 0.9524 1
H H4 8 0.1300 0.4107 0.5128 1
H H5 8 0.2025 0.4885 0.6265 1
H H6 8 0.2294 0.4065 0.8753 1
H H7 8 0.2397 0.1330 0.1154 1
H H8 8 0.2399 0.2848 0.8279 1
H H9 4 0.0000 0.2305 0.5506 1
N N10 8 0.1654 0.3405 0.8619 1
N N11 8 0.1657 0.4143 0.6081 1
N N12 4 0.0000 0.2245 0.6508 1
Cl Cl13 4 0.0000 0.0467 0.9250 1
O O14 8 0.1385 0.0432 0.8433 1
O O15 8 0.1554 0.3365 0.1566 1
O O16 4 0.0000 0.0402 0.5145 1
O O17 4 0.0000 0.1436 0.9999 1
O O18 4 0.0000 0.2723 0.3721 1
O O19 4 0.0000 0.4766 0.3104 1
] | 2.377 | 0.378 | 0.494 | 0.2451 |
MP | RbPPbS4 | data_[Rb4P4Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.6590]
_cell_length_b [6.8014]
_cell_length_c [6.5132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbPPbS4]
_chemical_formula_sum '[Rb4 P4 Pb4 S16]'
_cell_volume [782.2740]
_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 0.2059 0.7500 0.9699 1
P P1 4 0.0973 0.2500 0.2184 1
Pb Pb2 4 0.0184 0.2500 0.7117 1
S S3 8 0.1208 0.0070 0.3932 1
S S4 4 0.0173 0.7500 0.8461 1
S S5 4 0.1601 0.2500 0.9551 1
] | 2.316 | 0.005 | 0.488 | 0.0088 |
MP | Ca3SnS5 | data_[Ca12Sn4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.7038]
_cell_length_b [7.7038]
_cell_length_c [14.2289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca3SnS5]
_chemical_formula_sum '[Ca12 Sn4 S20]'
_cell_volume [844.4560]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1628 0.6628 0.0000 1
Ca Ca1 4 0.0000 0.0000 0.2500 1
Sn Sn2 4 0.0000 0.5000 0.2500 1
S S3 16 0.1644 0.3356 0.8576 1
S S4 4 0.0000 0.0000 0.0000 1
] | 1.015 | 0.256 | 0.3176 | 0.1866 |
MP | Mn3VTe2(PO4)6 | data_[Mn9V3Te6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8574]
_cell_length_b [8.8574]
_cell_length_c [21.7510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn3VTe2(PO4)6]
_chemical_formula_sum '[Mn9 V3 Te6 P18 O72]'
_cell_volume [1477.8070]
_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 3 0.0000 0.0000 0.3455 1
Mn Mn1 3 0.0000 0.0000 0.6511 1
Mn Mn2 3 0.0000 0.0000 0.8395 1
V V3 3 0.0000 0.0000 0.1459 1
Te Te4 3 0.0000 0.0000 0.4901 1
Te Te5 3 0.0000 0.0000 0.9825 1
P P6 9 0.0018 0.2933 0.2498 1
P P7 9 0.0035 0.6965 0.7535 1
O O8 9 0.0051 0.2157 0.3103 1
O O9 9 0.0063 0.7839 0.6935 1
O O10 9 0.0155 0.1771 0.9216 1
O O11 9 0.1212 0.6735 0.4789 1
O O12 9 0.1539 0.4675 0.8596 1
O O13 9 0.1573 0.4789 0.2383 1
O O14 9 0.1654 0.6671 0.7525 1
O O15 9 0.1663 0.6704 0.0906 1
] | 0.485 | 0.086 | 0.201 | 0.0827 |
MP | Rb2NaAl3F12 | data_[Rb4Na2Al6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [P2_1/m]
_cell_length_a [7.2074]
_cell_length_b [7.1071]
_cell_length_c [10.0287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Rb2NaAl3F12]
_chemical_formula_sum '[Rb4 Na2 Al6 F24]'
_cell_volume [513.6164]
_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
[
Rb Rb0 2 0.0041 0.7500 0.8835 1
Rb Rb1 2 0.4802 0.2500 0.3618 1
Na Na2 2 0.2186 0.7500 0.2448 1
Al Al3 2 0.0000 0.0000 0.5000 1
Al Al4 2 0.2888 0.2500 0.7290 1
Al Al5 2 0.5000 0.0000 0.0000 1
F F6 4 0.1449 0.0313 0.3607 1
F F7 4 0.1979 0.0634 0.6147 1
F F8 4 0.2780 0.5363 0.0695 1
F F9 4 0.3884 0.0598 0.8368 1
F F10 2 0.0768 0.7500 0.5104 1
F F11 2 0.0849 0.2500 0.8229 1
F F12 2 0.4931 0.2500 0.0564 1
F F13 2 0.4999 0.7500 0.3609 1
] | 7.13 | 0.0 | 0.763 | 0.0 |
MP | Ho(BO2)3 | data_[Ho16B48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0067]
_cell_length_b [7.4320]
_cell_length_c [12.2958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ho(BO2)3]
_chemical_formula_sum '[Ho16 B48 O96]'
_cell_volume [1462.7253]
_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
[
Ho Ho0 4 0.0483 0.2500 0.5890 1
Ho Ho1 4 0.1210 0.7500 0.0089 1
Ho Ho2 4 0.1279 0.7500 0.7327 1
Ho Ho3 4 0.1722 0.2500 0.9345 1
B B4 8 0.0319 0.0602 0.8224 1
B B5 8 0.0569 0.0735 0.3460 1
B B6 8 0.1097 0.0766 0.1431 1
B B7 8 0.1526 0.5777 0.4831 1
B B8 8 0.2178 0.0704 0.3146 1
B B9 8 0.2420 0.0687 0.6287 1
O O10 8 0.0219 0.5238 0.7095 1
O O11 8 0.0486 0.5658 0.1227 1
O O12 8 0.0694 0.5597 0.4314 1
O O13 8 0.0965 0.5408 0.8782 1
O O14 8 0.1291 0.0741 0.2655 1
O O15 8 0.1639 0.0658 0.5649 1
O O16 8 0.1853 0.0345 0.0771 1
O O17 8 0.2183 0.5653 0.3992 1
O O18 8 0.2231 0.5213 0.7304 1
O O19 4 0.0487 0.2500 0.3990 1
O O20 4 0.0656 0.2500 0.8021 1
O O21 4 0.0779 0.2500 0.1052 1
O O22 4 0.1588 0.7500 0.5416 1
O O23 4 0.2240 0.7500 0.1394 1
O O24 4 0.2454 0.2500 0.3566 1
] | 5.693 | 0.0 | 0.7058 | 0.0 |
MP | SnPS3 | data_[Sn4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6306]
_cell_length_b [7.7314]
_cell_length_c [11.4074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnPS3]
_chemical_formula_sum '[Sn4 P4 S12]'
_cell_volume [484.4700]
_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
[
Sn Sn0 4 0.2615 0.6418 0.2234 1
P P1 4 0.3723 0.1041 0.4288 1
S S2 4 0.1373 0.5030 0.7356 1
S S3 4 0.2057 0.1843 0.5260 1
S S4 4 0.4115 0.7035 0.5636 1
] | 1.823 | 0.007 | 0.4349 | 0.0115 |
MP | BaO | data_[Ba2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.7592]
_cell_length_b [4.7592]
_cell_length_c [3.9514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaO]
_chemical_formula_sum '[Ba2 O2]'
_cell_volume [89.4988]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.2725 1
O O1 2 0.0000 0.0000 0.0000 1
] | 2.768 | 0.132 | 0.5292 | 0.1146 |
MP | K2InSbCl6 | data_[K8In4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2163]
_cell_length_b [11.2163]
_cell_length_c [11.2163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2InSbCl6]
_chemical_formula_sum '[K8 In4 Sb4 Cl24]'
_cell_volume [1411.0860]
_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 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2377 1
] | 1.23 | 0.099 | 0.3538 | 0.0922 |
MP | Ba2La2Ni(WO6)2 | data_[Ba6La6Ni3W6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7239]
_cell_length_b [5.7239]
_cell_length_c [27.8402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2La2Ni(WO6)2]
_chemical_formula_sum '[Ba6 La6 Ni3 W6 O36]'
_cell_volume [789.9374]
_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 6 0.0000 0.0000 0.1335 1
La La1 6 0.0000 0.0000 0.2928 1
Ni Ni2 3 -0.0000 -0.0000 0.0000 1
W W3 6 0.0000 0.0000 0.4169 1
O O4 18 0.0002 0.5001 0.8833 1
O O5 18 0.0223 0.5111 0.2954 1
] | 3.302 | 0.049 | 0.5711 | 0.0535 |
MP | LiMn3P3O11 | data_[Li4Mn12P12O44]
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/c]
_cell_length_a [8.0733]
_cell_length_b [9.1507]
_cell_length_c [11.6231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMn3P3O11]
_chemical_formula_sum '[Li4 Mn12 P12 O44]'
_cell_volume [853.7081]
_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 0.1140 0.7448 0.5052 1
Mn Mn1 4 0.0704 0.1266 0.2597 1
Mn Mn2 4 0.4367 0.1026 0.1470 1
Mn Mn3 4 0.4568 0.1496 0.4320 1
P P4 4 0.2110 0.0685 0.8960 1
P P5 4 0.2252 0.0690 0.6457 1
P P6 4 0.3148 0.6742 0.7862 1
O O7 4 0.0393 0.0000 0.8839 1
O O8 4 0.0592 0.5084 0.1209 1
O O9 4 0.1340 0.7227 0.7704 1
O O10 4 0.2114 0.2377 0.8967 1
O O11 4 0.2168 0.2373 0.6474 1
O O12 4 0.3039 0.0216 0.7795 1
O O13 4 0.3217 0.5002 0.7838 1
O O14 4 0.3266 0.0063 0.9962 1
O O15 4 0.3504 0.0148 0.5648 1
O O16 4 0.4002 0.7299 0.9063 1
O O17 4 0.4196 0.7346 0.6925 1
] | 3.441 | 0.087 | 0.5811 | 0.0835 |
MP | K3NaFeCl6 | data_[K12Na4Fe4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1071]
_cell_length_b [20.9995]
_cell_length_c [7.2635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3NaFeCl6]
_chemical_formula_sum '[K12 Na4 Fe4 Cl24]'
_cell_volume [1497.6843]
_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 0.2086 0.3420 0.4308 1
K K1 4 0.0000 0.2831 0.7500 1
Na Na2 4 0.0000 0.4969 0.7500 1
Fe Fe3 4 0.0000 0.0000 0.0000 1
Cl Cl4 8 0.0315 0.5924 0.5254 1
Cl Cl5 8 0.1598 0.0070 0.3678 1
Cl Cl6 8 0.1763 0.2237 0.1728 1
] | 0.006 | 0.185 | 0.007 | 0.1474 |
MP | Li2Ca2Si2O7 | data_[Li12Ca12Si12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_122]
_cell_length_a [5.1471]
_cell_length_b [5.1471]
_cell_length_c [41.6291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [178]
_chemical_formula_structural [Li2Ca2Si2O7]
_chemical_formula_sum '[Li12 Ca12 Si12 O42]'
_cell_volume [955.1160]
_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
[
Li Li0 12 0.2866 0.5885 0.5265 1
Ca Ca1 6 0.0000 0.0388 0.3333 1
Ca Ca2 6 0.0361 0.0723 0.2500 1
Si Si3 12 0.2730 0.6266 0.7875 1
O O4 12 0.0470 0.3807 0.2923 1
O O5 12 0.0585 0.2915 0.7115 1
O O6 12 0.1320 0.4767 0.0211 1
O O7 6 0.2236 0.6118 0.0833 1
] | 4.741 | 0.01 | 0.6598 | 0.0152 |
MP | SrSbSe2F | data_[Sr2Sb2Se4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1240]
_cell_length_b [4.1240]
_cell_length_c [14.7574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrSbSe2F]
_chemical_formula_sum '[Sr2 Sb2 Se4 F2]'
_cell_volume [250.9851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.4017 1
Sb Sb1 2 0.0000 0.5000 0.8629 1
Se Se2 2 0.0000 0.5000 0.1126 1
Se Se3 2 0.0000 0.5000 0.6897 1
F F4 2 0.0000 0.0000 0.5000 1
] | 0.12 | 0.011 | 0.074 | 0.0164 |
MP | Li2TiVO5 | data_[Li4Ti2V2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.7144]
_cell_length_b [6.7144]
_cell_length_c [4.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Li2TiVO5]
_chemical_formula_sum '[Li4 Ti2 V2 O10]'
_cell_volume [207.7943]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Ti Ti1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.5000 0.3919 1
O O3 8 0.0000 0.2188 0.2631 1
O O4 2 0.0000 0.5000 0.7577 1
] | 2.322 | 0.031 | 0.4886 | 0.0374 |
MP | SrSmGa3O7 | data_[Sr4Sm4Ga12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.2901]
_cell_length_b [11.4781]
_cell_length_c [5.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SrSmGa3O7]
_chemical_formula_sum '[Sr4 Sm4 Ga12 O28]'
_cell_volume [690.5900]
_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 0.0000 0.1618 0.5094 1
Sm Sm1 4 0.1610 0.5000 0.4854 1
Ga Ga2 4 0.0000 0.3590 0.9656 1
Ga Ga3 4 0.1475 0.0000 0.0329 1
Ga Ga4 4 0.2500 0.2500 0.0048 1
O O5 8 0.1269 0.2914 0.7953 1
O O6 8 0.2210 0.1224 0.2132 1
O O7 4 0.0000 0.3733 0.3066 1
O O8 4 0.1542 0.0000 0.6944 1
O O9 2 0.0000 0.0000 0.1813 1
O O10 2 0.0000 0.5000 0.7866 1
] | 3.216 | 0.006 | 0.5648 | 0.0101 |
MP | ZnAg2SnS4 | data_[Zn2Ag4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.5778]
_cell_length_b [5.5778]
_cell_length_c [12.1664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [ZnAg2SnS4]
_chemical_formula_sum '[Zn2 Ag4 Sn2 S8]'
_cell_volume [378.5168]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.0000 0.5000 0.2500 1
Sn Sn2 2 0.0000 0.0000 0.5000 1
S S3 8 0.2447 0.7553 0.8842 1
] | 0.218 | 0.0 | 0.1152 | 0.0 |
MP | P | data_[P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1965]
_cell_length_b [9.0460]
_cell_length_c [6.0009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [P]
_chemical_formula_sum '[P16]'
_cell_volume [553.5063]
_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
[
P P0 8 0.1505 0.3782 0.2526 1
P P1 4 0.1625 0.0000 0.7550 1
P P2 4 0.2179 0.5000 0.5497 1
] | 3.535 | 0.155 | 0.5876 | 0.1293 |
MP | Mg3P2(HO)16 | data_[Mg12P8H64O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.6823]
_cell_length_b [27.8501]
_cell_length_c [10.0076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3P2(HO)16]
_chemical_formula_sum '[Mg12 P8 H64 O64]'
_cell_volume [1279.1667]
_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 0.0761 0.2500 1
Mg Mg1 4 0.0000 0.1830 0.2500 1
Mg Mg2 4 0.0000 0.3727 0.2500 1
P P3 8 0.0729 0.3693 0.9373 1
H H4 8 0.0062 0.9109 0.1257 1
H H5 8 0.0156 0.1692 0.6293 1
H H6 8 0.1358 0.5375 0.3768 1
H H7 8 0.1397 0.7247 0.3754 1
H H8 8 0.1856 0.0104 0.6505 1
H H9 8 0.2276 0.3103 0.4362 1
H H10 8 0.2294 0.2662 0.2074 1
H H11 8 0.2379 0.4250 0.4501 1
O O12 8 0.1129 0.3227 0.5905 1
O O13 8 0.1162 0.4158 0.5906 1
O O14 8 0.1807 0.7629 0.6518 1
O O15 8 0.1825 0.9748 0.6475 1
O O16 8 0.1847 0.1301 0.1483 1
O O17 8 0.2060 0.0744 0.6431 1
O O18 8 0.2151 0.1837 0.6538 1
O O19 8 0.2222 0.3700 0.0925 1
] | 5.107 | 0.013 | 0.6784 | 0.0188 |
MP | NaInP2O7 | data_[Na4In4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5900]
_cell_length_b [8.3566]
_cell_length_c [9.9506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaInP2O7]
_chemical_formula_sum '[Na4 In4 P8 O28]'
_cell_volume [585.2762]
_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 0.2840 0.0261 0.7845 1
In In1 4 0.2541 0.0042 0.2512 1
P P2 4 0.0737 0.2467 0.9595 1
P P3 4 0.3273 0.7151 0.0504 1
O O4 4 0.0299 0.0908 0.8702 1
O O5 4 0.1284 0.6655 0.0676 1
O O6 4 0.1733 0.2206 0.1230 1
O O7 4 0.1813 0.1324 0.4069 1
O O8 4 0.3030 0.7078 0.8909 1
O O9 4 0.3744 0.6119 0.6066 1
O O10 4 0.4587 0.5899 0.1492 1
] | 3.823 | 0.0 | 0.6067 | 0.0 |
MP | PrAsO4 | data_[Pr4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.1991]
_cell_length_b [5.1991]
_cell_length_c [11.8531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [PrAsO4]
_chemical_formula_sum '[Pr4 As4 O16]'
_cell_volume [320.3901]
_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
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
O O2 16 0.1348 0.7520 0.4228 1
] | 3.752 | 0.0 | 0.6021 | 0.0 |
MP | Li3V(FeO3)2 | data_[Li12V4Fe8O24]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.0594]
_cell_length_b [5.1588]
_cell_length_c [10.2415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li3V(FeO3)2]
_chemical_formula_sum '[Li12 V4 Fe8 O24]'
_cell_volume [478.6452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1691 0.4200 0.2221 1
Li Li1 4 0.0000 0.0874 0.7231 1
V V2 4 0.0000 0.2509 0.9970 1
Fe Fe3 8 0.1671 0.2485 0.4934 1
O O4 8 0.1667 0.4153 0.8928 1
O O5 8 0.1677 0.0827 0.1104 1
O O6 4 0.0000 0.0790 0.3936 1
O O7 4 0.0000 0.4199 0.6097 1
] | 1.214 | 0.083 | 0.3513 | 0.0805 |
MP | RbF3 | data_[Rb4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.1737]
_cell_length_b [10.1015]
_cell_length_c [5.4152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbF3]
_chemical_formula_sum '[Rb4 F12]'
_cell_volume [337.7098]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1456 0.2500 1
F F1 8 0.2393 0.1153 0.7500 1
F F2 4 0.0000 0.2449 0.7500 1
] | 1.026 | 0.145 | 0.3196 | 0.123 |
MP | RbSb2C2O4F5 | data_[Rb4Sb8C8O16F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
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 [P2_12_12_1]
_cell_length_a [6.1531]
_cell_length_b [6.6590]
_cell_length_c [23.1378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbSb2C2O4F5]
_chemical_formula_sum '[Rb4 Sb8 C8 O16 F20]'
_cell_volume [948.0286]
_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 0.0224 0.9947 0.0039 1
Sb Sb1 4 0.0122 0.0092 0.3853 1
Sb Sb2 4 0.0350 0.9511 0.6426 1
C C3 4 0.1793 0.0565 0.7646 1
C C4 4 0.1821 0.1248 0.2450 1
O O5 4 0.0520 0.2054 0.2782 1
O O6 4 0.0528 0.1315 0.7266 1
O O7 4 0.1965 0.1181 0.8159 1
O O8 4 0.2146 0.1815 0.1913 1
F F9 4 0.0772 0.5726 0.0320 1
F F10 4 0.1788 0.7657 0.5830 1
F F11 4 0.1811 0.7915 0.4246 1
F F12 4 0.2450 0.1541 0.6123 1
F F13 4 0.2489 0.2030 0.4030 1
] | 3.112 | 0.016 | 0.5569 | 0.0221 |
MP | Li3Cr2(PO4)3 | data_[Li12Cr8P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.9094]
_cell_length_b [8.6838]
_cell_length_c [8.5720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3Cr2(PO4)3]
_chemical_formula_sum '[Li12 Cr8 P12 O48]'
_cell_volume [922.2830]
_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 0.1875 0.1296 0.3091 1
Li Li1 4 0.3156 0.3755 0.7115 1
Li Li2 4 0.4947 0.1300 0.7498 1
Cr Cr3 4 0.1063 0.2523 0.6440 1
Cr Cr4 4 0.3958 0.2482 0.3689 1
P P5 4 0.0011 0.0447 0.2565 1
P P6 4 0.1401 0.3857 0.0495 1
P P7 4 0.3618 0.1140 0.9640 1
O O8 4 0.0437 0.3348 0.0612 1
O O9 4 0.0648 0.0483 0.6966 1
O O10 4 0.0902 0.1529 0.4134 1
O O11 4 0.1161 0.3576 0.8544 1
O O12 4 0.1632 0.4383 0.5842 1
O O13 4 0.2372 0.2955 0.2105 1
O O14 4 0.2648 0.2038 0.8031 1
O O15 4 0.3398 0.0626 0.4320 1
O O16 4 0.3863 0.1416 0.1596 1
O O17 4 0.4116 0.3468 0.6000 1
O O18 4 0.4370 0.4516 0.3159 1
O O19 4 0.4580 0.1649 0.9515 1
] | 3.009 | 0.014 | 0.5489 | 0.0199 |
MP | Re2(HgO2)5 | data_[Re8Hg20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8834]
_cell_length_b [12.3143]
_cell_length_c [12.4037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Re2(HgO2)5]
_chemical_formula_sum '[Re8 Hg20 O40]'
_cell_volume [1345.5458]
_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 4 0.2956 0.5372 0.9277 1
Re Re1 4 0.3024 0.5170 0.5705 1
Hg Hg2 4 0.0044 0.7149 0.4021 1
Hg Hg3 4 0.0608 0.2439 0.4022 1
Hg Hg4 4 0.1209 0.0223 0.7527 1
Hg Hg5 4 0.3288 0.7002 0.2457 1
Hg Hg6 4 0.3972 0.2299 0.7601 1
O O7 4 0.0955 0.6452 0.2537 1
O O8 4 0.1249 0.0014 0.1168 1
O O9 4 0.1594 0.1878 0.7515 1
O O10 4 0.1732 0.6182 0.8375 1
O O11 4 0.2368 0.5499 0.0569 1
O O12 4 0.2738 0.0981 0.3814 1
O O13 4 0.3036 0.6417 0.5020 1
O O14 4 0.3275 0.0897 0.9805 1
O O15 4 0.4470 0.5150 0.6816 1
O O16 4 0.4793 0.5877 0.9261 1
] | 1.602 | 0.0 | 0.4073 | 0.0 |
MP | Y4MgPt | data_[Y64Mg16Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.8691]
_cell_length_b [13.8691]
_cell_length_c [13.8691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Y4MgPt]
_chemical_formula_sum '[Y64 Mg16 Pt16]'
_cell_volume [2667.7690]
_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
[
Y Y0 24 0.0000 0.0000 0.1884 1
Y Y1 24 0.0656 0.2500 0.2500 1
Y Y2 16 0.1502 0.1502 0.6502 1
Mg Mg3 16 0.0802 0.0802 0.4198 1
Pt Pt4 16 0.1425 0.1425 0.8575 1
] | 0.015 | 0.0 | 0.0146 | 0.0 |
MP | K2SnF6 | data_[K8Sn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6255]
_cell_length_b [8.6255]
_cell_length_c [8.6255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2SnF6]
_chemical_formula_sum '[K8 Sn4 F24]'
_cell_volume [641.7352]
_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 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2318 1
] | 5.344 | 0.049 | 0.6898 | 0.0535 |
MP | C3IF2 | data_[C12I4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0958]
_cell_length_b [6.1259]
_cell_length_c [9.3195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C3IF2]
_chemical_formula_sum '[C12 I4 F8]'
_cell_volume [454.3669]
_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
[
C C0 4 0.0306 0.6934 0.4322 1
C C1 4 0.1354 0.1242 0.0771 1
C C2 4 0.1637 0.5712 0.5081 1
I I3 4 0.3348 0.1937 0.6905 1
F F4 4 0.0655 0.6192 0.8664 1
F F5 4 0.3223 0.6454 0.5134 1
] | 2.73 | 0.255 | 0.526 | 0.186 |
MP | Li4Cu(PO3)6 | data_[Li16Cu4P24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0540]
_cell_length_b [7.9292]
_cell_length_c [14.2194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4Cu(PO3)6]
_chemical_formula_sum '[Li16 Cu4 P24 O72]'
_cell_volume [1352.5150]
_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 0.1680 0.3931 0.9532 1
Li Li1 8 0.1682 0.1303 0.4282 1
Cu Cu2 4 0.0000 0.3643 0.2500 1
P P3 8 0.0838 0.3132 0.6098 1
P P4 8 0.0912 0.0525 0.1129 1
P P5 8 0.2345 0.1373 0.7543 1
O O6 8 0.0031 0.1802 0.1287 1
O O7 8 0.0089 0.4332 0.8756 1
O O8 8 0.0279 0.1273 0.5970 1
O O9 8 0.1577 0.3585 0.2934 1
O O10 8 0.1579 0.2915 0.7106 1
O O11 8 0.1600 0.3431 0.5334 1
O O12 8 0.1622 0.0232 0.2138 1
O O13 8 0.1681 0.0738 0.0367 1
O O14 8 0.2363 0.1356 0.8586 1
] | 0.364 | 0.071 | 0.1656 | 0.0714 |
MP | K2CuTeO7 | data_[K8Cu4Te4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2171]
_cell_length_b [6.6423]
_cell_length_c [11.9309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2CuTeO7]
_chemical_formula_sum '[K8 Cu4 Te4 O28]'
_cell_volume [726.4872]
_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 0.2163 0.2696 0.3243 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Te Te2 4 0.2500 0.2500 0.0000 1
O O3 8 0.0989 0.1238 0.8910 1
O O4 8 0.1286 0.1233 0.1076 1
O O5 8 0.1475 0.4971 0.5056 1
O O6 4 0.0000 0.3716 0.7500 1
] | 0.026 | 0.206 | 0.0225 | 0.1594 |
MP | RbZnSClO4 | data_[Rb4Zn4S4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
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 [7.3678]
_cell_length_b [9.8187]
_cell_length_c [8.5014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbZnSClO4]
_chemical_formula_sum '[Rb4 Zn4 S4 Cl4 O16]'
_cell_volume [611.9837]
_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 0.3628 0.5813 0.6990 1
Zn Zn1 4 0.0945 0.1959 0.5441 1
S S2 4 0.1053 0.5707 0.2657 1
Cl Cl3 4 0.3732 0.1832 0.4709 1
O O4 4 0.0327 0.0670 0.7136 1
O O5 4 0.0335 0.1239 0.1315 1
O O6 4 0.1120 0.6615 0.1231 1
O O7 4 0.2871 0.5635 0.3504 1
] | 4.547 | 0.0 | 0.6494 | 0.0 |
MP | Li5IO6 | data_[Li15I3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_112]
_cell_length_a [5.1752]
_cell_length_b [5.1752]
_cell_length_c [14.5023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [151]
_chemical_formula_structural [Li5IO6]
_chemical_formula_sum '[Li15 I3 O18]'
_cell_volume [336.3761]
_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
[
Li Li0 3 0.2219 0.4438 0.6667 1
Li Li1 3 0.2251 0.4502 0.1667 1
Li Li2 3 0.2277 0.1138 0.5000 1
Li Li3 3 0.5554 0.1109 0.1667 1
Li Li4 3 0.5556 0.1111 0.6667 1
I I5 3 0.2218 0.1109 0.0000 1
O O6 6 0.1885 0.4119 0.4106 1
O O7 6 0.1901 0.0776 0.7417 1
O O8 6 0.5219 0.1112 0.9232 1
] | 2.591 | 0.0 | 0.5138 | 0.0 |
MP | Li5V2Fe3O10 | data_[Li5V2Fe3O10]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1659]
_cell_length_b [5.2111]
_cell_length_c [7.8186]
_cell_angle_alpha [102.2603]
_cell_angle_beta [109.1184]
_cell_angle_gamma [99.6209]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5V2Fe3O10]
_chemical_formula_sum '[Li5 V2 Fe3 O10]'
_cell_volume [187.8399]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1858 0.4968 0.4067 1
Li Li1 2 0.3921 0.4933 0.7853 1
Li Li2 1 0.0000 0.0000 0.5000 1
V V3 2 0.4089 0.0142 0.3190 1
Fe Fe4 2 0.1987 0.9961 0.8911 1
Fe Fe5 1 0.0000 0.5000 0.0000 1
O O6 2 0.0142 0.7644 0.2435 1
O O7 2 0.1950 0.2270 0.1482 1
O O8 2 0.2184 0.7688 0.6600 1
O O9 2 0.4054 0.2361 0.5428 1
O O10 2 0.4085 0.7800 0.0645 1
] | 1.051 | 0.049 | 0.324 | 0.0535 |
MP | NaV4O10 | data_[Na6V24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3546]
_cell_length_b [10.6352]
_cell_length_c [14.5821]
_cell_angle_alpha [89.9868]
_cell_angle_beta [77.4620]
_cell_angle_gamma [74.1755]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaV4O10]
_chemical_formula_sum '[Na6 V24 O60]'
_cell_volume [1214.4299]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1004 0.6624 0.4943 1
Na Na1 2 0.1031 0.6624 0.9768 1
Na Na2 2 0.1097 0.6669 0.2363 1
V V3 2 0.2069 0.9110 0.8482 1
V V4 2 0.2128 0.9091 0.3492 1
V V5 2 0.2329 0.8964 0.5977 1
V V6 2 0.2459 0.8889 0.0928 1
V V7 2 0.3303 0.1087 0.2083 1
V V8 2 0.3463 0.1098 0.7062 1
V V9 2 0.3466 0.1025 0.9553 1
V V10 2 0.3507 0.1040 0.4573 1
V V11 2 0.4316 0.4098 0.6971 1
V V12 2 0.4370 0.4055 0.4449 1
V V13 2 0.4390 0.4045 0.9450 1
V V14 2 0.4405 0.3986 0.1952 1
O O15 2 0.0046 0.9997 0.1244 1
O O16 2 0.0046 0.9960 0.6215 1
O O17 2 0.1435 0.2117 0.2298 1
O O18 2 0.1562 0.2115 0.7263 1
O O19 2 0.1613 0.2105 0.9785 1
O O20 2 0.1623 0.2085 0.4858 1
O O21 2 0.2021 0.7551 0.3531 1
O O22 2 0.2109 0.7552 0.8473 1
O O23 2 0.2124 0.7476 0.6010 1
O O24 2 0.2160 0.7388 0.0947 1
O O25 2 0.2254 0.4593 0.7225 1
O O26 2 0.2275 0.4490 0.4706 1
O O27 2 0.2292 0.4480 0.9736 1
O O28 2 0.2327 0.4525 0.2197 1
O O29 2 0.2579 0.9357 0.2224 1
O O30 2 0.2624 0.9386 0.7148 1
O O31 2 0.2661 0.9349 0.4686 1
O O32 2 0.2692 0.9374 0.9620 1
O O33 2 0.3663 0.0487 0.3296 1
O O34 2 0.3717 0.0507 0.8247 1
O O35 2 0.3728 0.0488 0.0801 1
O O36 2 0.3847 0.0479 0.5783 1
O O37 2 0.4669 0.2202 0.1933 1
O O38 2 0.4755 0.2236 0.6905 1
O O39 2 0.4897 0.2075 0.9382 1
O O40 2 0.4906 0.2084 0.4377 1
O O41 2 0.4913 0.5802 0.9339 1
O O42 2 0.4940 0.5812 0.1922 1
O O43 2 0.4941 0.5825 0.6920 1
O O44 2 0.4969 0.5774 0.4336 1
] | 0.843 | 0.048 | 0.2848 | 0.0526 |
MP | CaH2CO4 | data_[Ca9H18C9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [P3_1]
_cell_length_a [10.6454]
_cell_length_b [10.6454]
_cell_length_c [7.6443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [CaH2CO4]
_chemical_formula_sum '[Ca9 H18 C9 O36]'
_cell_volume [750.2205]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.1847 0.0935 0.3317 1
Ca Ca1 3 0.2321 0.4815 0.0203 1
Ca Ca2 3 0.5731 0.4253 0.6734 1
H H3 3 0.0037 0.4652 0.7630 1
H H4 3 0.1145 0.7838 0.2466 1
H H5 3 0.1202 0.3331 0.4238 1
H H6 3 0.3311 0.1160 0.7657 1
H H7 3 0.3370 0.2150 0.9229 1
H H8 3 0.4413 0.4394 0.2531 1
C C9 3 0.0832 0.9053 0.6330 1
C C10 3 0.1563 0.5717 0.3924 1
C C11 3 0.4902 0.2332 0.3785 1
O O12 3 0.0031 0.9449 0.5520 1
O O13 3 0.0253 0.2486 0.9372 1
O O14 3 0.0278 0.7923 0.7359 1
O O15 3 0.0666 0.5429 0.8470 1
O O16 3 0.0858 0.6406 0.4202 1
O O17 3 0.0977 0.4564 0.2917 1
O O18 3 0.1326 0.8666 0.1704 1
O O19 3 0.2770 0.6123 0.4715 1
O O20 3 0.3998 0.1968 0.8426 1
O O21 3 0.4175 0.3004 0.4092 1
O O22 3 0.4329 0.1189 0.2781 1
O O23 3 0.6119 0.2770 0.4566 1
] | 5.218 | 0.023 | 0.6838 | 0.0295 |
MP | Na3CoPCO7 | data_[Na12Co4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.9311]
_cell_length_b [6.7150]
_cell_length_c [10.4614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na3CoPCO7]
_chemical_formula_sum '[Na12 Co4 P4 C4 O28]'
_cell_volume [627.2482]
_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 2 0.2692 0.2444 0.8727 1
Na Na1 2 0.2693 0.2438 0.3737 1
Na Na2 2 0.7298 0.2570 0.1273 1
Na Na3 2 0.7315 0.2561 0.6258 1
Na Na4 1 0.0815 0.0000 0.1140 1
Na Na5 1 0.0815 0.0000 0.6137 1
Na Na6 1 0.9175 0.5000 0.3872 1
Na Na7 1 0.9183 0.5000 0.8848 1
Co Co8 1 0.3481 0.5000 0.1115 1
Co Co9 1 0.3537 0.5000 0.6094 1
Co Co10 1 0.6470 0.0000 0.3902 1
Co Co11 1 0.6475 0.0000 0.8900 1
P P12 1 0.4154 0.0000 0.6435 1
P P13 1 0.4155 0.0000 0.1434 1
P P14 1 0.5845 0.5000 0.3561 1
P P15 1 0.5852 0.5000 0.8569 1
C C16 1 0.0618 0.5000 0.1423 1
C C17 1 0.0627 0.5000 0.6418 1
C C18 1 0.9376 0.0000 0.3577 1
C C19 1 0.9382 0.0000 0.8577 1
O O20 2 0.3178 0.1859 0.6074 1
O O21 2 0.3180 0.1854 0.1073 1
O O22 2 0.6809 0.3151 0.3939 1
O O23 2 0.6832 0.3148 0.8924 1
O O24 1 0.0817 0.0000 0.3479 1
O O25 1 0.0824 0.0000 0.8477 1
O O26 1 0.1214 0.5000 0.0295 1
O O27 1 0.1242 0.5000 0.5297 1
O O28 1 0.1499 0.5000 0.7434 1
O O29 1 0.1523 0.5000 0.2419 1
O O30 1 0.4326 0.5000 0.4247 1
O O31 1 0.4343 0.5000 0.9265 1
O O32 1 0.4463 0.0000 0.7914 1
O O33 1 0.4464 0.0000 0.2913 1
O O34 1 0.5537 0.5000 0.7089 1
O O35 1 0.5539 0.5000 0.2083 1
O O36 1 0.5669 0.0000 0.0744 1
O O37 1 0.5672 0.0000 0.5750 1
O O38 1 0.8502 0.0000 0.2562 1
O O39 1 0.8508 0.0000 0.7562 1
O O40 1 0.8762 0.0000 0.4699 1
O O41 1 0.8768 0.0000 0.9698 1
O O42 1 0.9183 0.5000 0.1548 1
O O43 1 0.9185 0.5000 0.6515 1
] | 3.075 | 0.003 | 0.5541 | 0.0058 |
MP | Pb(C4N3)2 | data_[Pb2C16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [8.4863]
_cell_length_b [5.8173]
_cell_length_c [11.5280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Pb(C4N3)2]
_chemical_formula_sum '[Pb2 C16 N12]'
_cell_volume [569.1052]
_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
[
Pb Pb0 2 0.0000 0.0000 0.0000 1
C C1 8 0.1424 0.3167 0.6209 1
C C2 4 0.0000 0.4057 0.2607 1
C C3 4 0.0000 0.4102 0.6606 1
N N4 8 0.2389 0.2389 0.9132 1
N N5 4 0.0000 0.2509 0.1955 1
] | 3.321 | 0.294 | 0.5725 | 0.2058 |
MP | BH3 | data_[B4H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3105]
_cell_length_b [6.6194]
_cell_length_c [6.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH3]
_chemical_formula_sum '[B4 H12]'
_cell_volume [159.8376]
_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
[
B B0 4 0.1396 0.0424 0.1424 1
H H1 4 0.0819 0.0013 0.3077 1
H H2 4 0.1412 0.6246 0.5272 1
H H3 4 0.3859 0.1414 0.1678 1
] | 5.325 | 0.012 | 0.6889 | 0.0176 |
MP | TbNiBi | data_[Tb4Ni4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4917]
_cell_length_b [6.4917]
_cell_length_c [6.4917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TbNiBi]
_chemical_formula_sum '[Tb4 Ni4 Bi4]'
_cell_volume [273.5733]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
] | 0.23 | 0.0 | 0.1198 | 0.0 |
MP | Se2NCl5 | data_[Se16N8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7937]
_cell_length_b [13.1215]
_cell_length_c [18.4434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Se2NCl5]
_chemical_formula_sum '[Se16 N8 Cl40]'
_cell_volume [1959.1295]
_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
[
Se Se0 4 0.1066 0.0814 0.2898 1
Se Se1 4 0.2454 0.5372 0.6899 1
Se Se2 4 0.4011 0.1165 0.5537 1
Se Se3 4 0.4554 0.7459 0.0404 1
N N4 4 0.0714 0.5136 0.7150 1
N N5 4 0.3676 0.2145 0.4810 1
Cl Cl6 4 0.0538 0.2288 0.2256 1
Cl Cl7 4 0.1162 0.6684 0.6124 1
Cl Cl8 4 0.1370 0.1259 0.5400 1
Cl Cl9 4 0.1458 0.5568 0.2105 1
Cl Cl10 4 0.2191 0.0740 0.0949 1
Cl Cl11 4 0.2972 0.5819 0.9471 1
Cl Cl12 4 0.3104 0.6458 0.4463 1
Cl Cl13 4 0.4056 0.1361 0.8721 1
Cl Cl14 4 0.4274 0.0901 0.3085 1
Cl Cl15 4 0.4897 0.7021 0.8306 1
] | 2.688 | 0.164 | 0.5224 | 0.1348 |
MP | K5GaSe4 | data_[K40Ga8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.7825]
_cell_length_b [13.0472]
_cell_length_c [15.9090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K5GaSe4]
_chemical_formula_sum '[K40 Ga8 Se32]'
_cell_volume [2653.2220]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0540 0.1600 0.7780 1
K K1 8 0.0589 0.0704 0.1094 1
K K2 8 0.1135 0.5141 0.0589 1
K K3 8 0.1796 0.6475 0.2684 1
K K4 8 0.2281 0.2114 0.4846 1
Ga Ga5 8 0.1646 0.5653 0.8356 1
Se Se6 8 0.0544 0.6916 0.9089 1
Se Se7 8 0.0700 0.0984 0.3219 1
Se Se8 8 0.1808 0.0348 0.9272 1
Se Se9 8 0.2141 0.6152 0.6912 1
] | 1.893 | 0.0 | 0.4431 | 0.0 |
MP | CsNiF3 | data_[Cs2Ni2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.3368]
_cell_length_b [6.3368]
_cell_length_c [5.2888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsNiF3]
_chemical_formula_sum '[Cs2 Ni2 F6]'
_cell_volume [183.9217]
_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 0.3333 0.6667 0.7500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
F F2 6 0.1414 0.8586 0.2500 1
] | 5.362 | 0.0 | 0.6907 | 0.0 |
MP | AgTeO3 | data_[Ag8Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0246]
_cell_length_b [11.8267]
_cell_length_c [9.2212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgTeO3]
_chemical_formula_sum '[Ag8 Te8 O24]'
_cell_volume [574.8262]
_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
[
Ag Ag0 4 0.3925 0.6451 0.9696 1
Ag Ag1 4 0.4281 0.1734 0.7766 1
Te Te2 4 0.0659 0.5758 0.1862 1
Te Te3 4 0.0915 0.1233 0.9918 1
O O4 4 0.0232 0.0877 0.7631 1
O O5 4 0.1129 0.7410 0.0884 1
O O6 4 0.1424 0.1471 0.2242 1
O O7 4 0.2268 0.5372 0.5550 1
O O8 4 0.2315 0.0419 0.5162 1
O O9 4 0.4148 0.1854 0.0613 1
] | 1.666 | 0.02 | 0.4156 | 0.0264 |
MP | Li3V2(CO3)4 | data_[Li6V4C8O24]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.8864]
_cell_length_b [9.1015]
_cell_length_c [6.2483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3V2(CO3)4]
_chemical_formula_sum '[Li6 V4 C8 O24]'
_cell_volume [468.8131]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0929 0.4122 0.8049 1
Li Li1 2 0.0000 0.6816 0.5000 1
V V2 2 0.0000 0.1705 0.5000 1
V V3 2 0.0000 0.8115 0.0000 1
C C4 4 0.2184 0.0996 0.9807 1
C C5 4 0.2213 0.9031 0.4800 1
O O6 4 0.1142 0.8080 0.3705 1
O O7 4 0.1162 0.1944 0.8420 1
O O8 4 0.1239 0.3675 0.4453 1
O O9 4 0.1335 0.6393 0.8989 1
O O10 4 0.1783 0.9671 1.0000 1
O O11 4 0.1857 0.0359 0.5148 1
] | 0.207 | 0.073 | 0.1109 | 0.0729 |
MP | Li3P7 | data_[Li12P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6287]
_cell_length_b [9.8479]
_cell_length_c [10.5973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li3P7]
_chemical_formula_sum '[Li12 P28]'
_cell_volume [796.1323]
_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 0.0689 0.4741 0.9852 1
Li Li1 4 0.0978 0.6986 0.1921 1
Li Li2 4 0.1495 0.8078 0.6839 1
P P3 4 0.0335 0.5705 0.7658 1
P P4 4 0.0338 0.5565 0.4349 1
P P5 4 0.0939 0.8652 0.9943 1
P P6 4 0.1287 0.2180 0.9946 1
P P7 4 0.1376 0.4515 0.6126 1
P P8 4 0.1837 0.0730 0.3813 1
P P9 4 0.2192 0.1245 0.8188 1
] | 1.832 | 0.0 | 0.4359 | 0.0 |
MP | KNdS2 | data_[K3Nd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2117]
_cell_length_b [4.2117]
_cell_length_c [22.1123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KNdS2]
_chemical_formula_sum '[K3 Nd3 S6]'
_cell_volume [339.6836]
_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
[
K K0 3 -0.0000 -0.0000 0.5000 1
Nd Nd1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2645 1
] | 2.26 | 0.0 | 0.4825 | 0.0 |
MP | Ge19(SbI)4 | data_[Ge38Sb8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [11.1033]
_cell_length_b [11.1033]
_cell_length_c [11.1033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Ge19(SbI)4]
_chemical_formula_sum '[Ge38 Sb8 I8]'
_cell_volume [1368.8434]
_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
[
Ge Ge0 24 0.0098 0.1147 0.6849 1
Ge Ge1 8 0.1766 0.1766 0.8234 1
Ge Ge2 6 0.0000 0.2500 0.5000 1
Sb Sb3 8 0.1846 0.1846 0.1846 1
I I4 6 0.0000 0.5000 0.2500 1
I I5 2 0.0000 0.0000 0.0000 1
] | 1.131 | 0.029 | 0.3377 | 0.0354 |
MP | DyErO3 | data_[Dy6Er6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.4119]
_cell_length_b [6.4119]
_cell_length_c [12.7006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [DyErO3]
_chemical_formula_sum '[Dy6 Er6 O18]'
_cell_volume [452.1911]
_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
[
Dy Dy0 4 0.3333 0.6667 0.2343 1
Dy Dy1 2 0.0000 0.0000 0.2650 1
Er Er2 6 0.0000 0.3327 0.9968 1
O O3 6 0.0000 0.3056 0.1701 1
O O4 6 0.0000 0.3650 0.8249 1
O O5 4 0.3333 0.6667 0.0205 1
O O6 2 0.0000 0.0000 0.4611 1
] | 3.095 | 0.084 | 0.5556 | 0.0813 |
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