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 | SmLuO3 | data_[Sm4Lu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9587]
_cell_length_b [8.2991]
_cell_length_c [5.6990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmLuO3]
_chemical_formula_sum '[Sm4 Lu4 O12]'
_cell_volume [281.8274]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0549 0.2500 0.9854 1
Lu Lu1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1884 0.5677 0.1856 1
O O3 4 0.0627 0.7500 0.6304 1
] | 4.778 | 0.04 | 0.6618 | 0.0456 |
MP | H9PtC3Br | data_[H144Pt16C48Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5202]
_cell_length_b [14.8316]
_cell_length_c [13.4214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H9PtC3Br]
_chemical_formula_sum '[H144 Pt16 C48 Br16]'
_cell_volume [2876.7782]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0110 0.2793 0.1907 1
H H1 8 0.0306 0.2020 0.9064 1
H H2 8 0.0349 0.2831 0.6257 1
H H3 8 0.0435 0.4389 0.2525 1
H H4 8 0.0724 0.0944 0.3764 1
H H5 8 0.0835 0.2103 0.3406 1
H H6 8 0.0987 0.4389 0.0176 1
H H7 8 0.1034 0.4130 0.4671 1
H H8 8 0.1038 0.1233 0.2528 1
H H9 8 0.1099 0.2777 0.8528 1
H H10 8 0.1132 0.2080 0.5711 1
H H11 8 0.1393 0.1129 0.0496 1
H H12 8 0.1544 0.2809 0.6743 1
H H13 8 0.1817 0.3394 0.4104 1
H H14 8 0.2244 0.4155 0.5096 1
H H15 8 0.2320 0.0700 0.1346 1
H H16 8 0.2439 0.3457 0.9549 1
H H17 4 0.0195 0.5000 0.3624 1
H H18 4 0.1232 0.5000 0.9076 1
Pt Pt19 8 0.0745 0.1376 0.7380 1
Pt Pt20 4 0.1993 0.5000 0.3382 1
Pt Pt21 4 0.2334 0.0000 0.9525 1
C C22 8 0.0473 0.2366 0.8378 1
C C23 8 0.0628 0.1427 0.3141 1
C C24 8 0.0963 0.2402 0.6408 1
C C25 8 0.1736 0.4060 0.4441 1
C C26 8 0.2132 0.0956 0.0584 1
C C27 4 0.0597 0.5000 0.2969 1
C C28 4 0.1306 0.5000 0.9898 1
Br Br29 8 0.2426 0.3790 0.1957 1
Br Br30 4 0.0554 0.0000 0.8664 1
Br Br31 4 0.1163 0.0000 0.6139 1
] | 3.646 | 0.103 | 0.5951 | 0.095 |
MP | BaSO4 | data_[Ba4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.3976]
_cell_length_b [7.3976]
_cell_length_c [7.3976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaSO4]
_chemical_formula_sum '[Ba4 S4 O16]'
_cell_volume [404.8233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
S S1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1164 0.1164 0.1164 1
] | 4.509 | 0.132 | 0.6473 | 0.1146 |
MP | Li2FeO2F | data_[Li8Fe4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1696]
_cell_length_b [5.1902]
_cell_length_c [9.8921]
_cell_angle_alpha [79.8118]
_cell_angle_beta [85.5908]
_cell_angle_gamma [60.6837]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2FeO2F]
_chemical_formula_sum '[Li8 Fe4 O8 F4]'
_cell_volume [227.7600]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1715 0.6573 0.5065 1
Li Li1 1 0.1991 0.1176 0.0022 1
Li Li2 1 0.4758 0.7608 0.2544 1
Li Li3 1 0.4775 0.0328 0.5012 1
Li Li4 1 0.5057 0.4947 0.9936 1
Li Li5 1 0.5131 0.2235 0.7504 1
Li Li6 1 0.8094 0.8687 0.0045 1
Li Li7 1 0.8387 0.3072 0.4957 1
Fe Fe8 1 0.1410 0.9657 0.7503 1
Fe Fe9 1 0.2118 0.3957 0.2470 1
Fe Fe10 1 0.8298 0.5907 0.7504 1
Fe Fe11 1 0.8409 0.0790 0.2503 1
O O12 1 0.1392 0.7865 0.1385 1
O O13 1 0.1455 0.0752 0.3607 1
O O14 1 0.1469 0.3040 0.6331 1
O O15 1 0.4966 0.8533 0.8624 1
O O16 1 0.5078 0.1326 0.1308 1
O O17 1 0.5138 0.3578 0.3669 1
O O18 1 0.8411 0.2227 0.8667 1
O O19 1 0.8610 0.9299 0.6384 1
F F20 1 0.1636 0.5426 0.8759 1
F F21 1 0.5016 0.6329 0.6204 1
F F22 1 0.8337 0.7122 0.3752 1
F F23 1 0.8349 0.4563 0.1246 1
] | 2.058 | 0.102 | 0.4615 | 0.0943 |
MP | Li2MnCSO7 | data_[Li4Mn2C2S2O14]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9525]
_cell_length_b [6.5052]
_cell_length_c [9.3869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2MnCSO7]
_chemical_formula_sum '[Li4 Mn2 C2 S2 O14]'
_cell_volume [299.4298]
_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 0.2086 0.0148 0.8355 1
Mn Mn1 2 0.2513 0.7500 0.3623 1
C C2 2 0.2757 0.7500 0.0768 1
S S3 2 0.2266 0.2500 0.4009 1
O O4 4 0.1256 0.0655 0.3152 1
O O5 2 0.0352 0.7500 0.1185 1
O O6 2 0.1346 0.2500 0.5442 1
O O7 2 0.3071 0.7500 0.9435 1
O O8 2 0.4682 0.7500 0.5765 1
O O9 2 0.4884 0.7500 0.1791 1
] | 4.237 | 0.068 | 0.6319 | 0.069 |
MP | TmOF | data_[Tm4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5361]
_cell_length_b [5.4696]
_cell_length_c [5.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TmOF]
_chemical_formula_sum '[Tm4 O4 F4]'
_cell_volume [165.2546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.3051 0.5261 0.7127 1
O O1 4 0.4614 0.2464 0.4900 1
F F2 4 0.0582 0.6741 0.3449 1
] | 4.843 | 0.0 | 0.6652 | 0.0 |
MP | RbBaPS4 | data_[Rb4Ba4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7277]
_cell_length_b [6.8325]
_cell_length_c [10.2143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbBaPS4]
_chemical_formula_sum '[Rb4 Ba4 P4 S16]'
_cell_volume [818.4648]
_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 0.0843 0.7500 0.1542 1
Ba Ba1 4 0.1490 0.7500 0.6056 1
P P2 4 0.1841 0.2500 0.3926 1
S S3 8 0.2159 0.5055 0.8846 1
S S4 4 0.0815 0.2500 0.2286 1
S S5 4 0.0902 0.2500 0.5637 1
] | 2.267 | 0.0 | 0.4832 | 0.0 |
MP | LiAlCrO4 | data_[Li4Al4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2994]
_cell_length_b [2.8818]
_cell_length_c [10.2148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiAlCrO4]
_chemical_formula_sum '[Li4 Al4 Cr4 O16]'
_cell_volume [273.7429]
_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 0.1002 0.2500 0.3814 1
Al Al1 4 0.0082 0.2500 0.8761 1
Cr Cr2 4 0.2302 0.7500 0.6577 1
O O3 4 0.1013 0.2500 0.0420 1
O O4 4 0.1062 0.7500 0.8008 1
O O5 4 0.1376 0.2500 0.5706 1
O O6 4 0.1471 0.7500 0.2464 1
] | 0.652 | 0.077 | 0.2432 | 0.076 |
MP | LiInGeO4 | data_[Li4In4Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8904]
_cell_length_b [6.1745]
_cell_length_c [5.0688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiInGeO4]
_chemical_formula_sum '[Li4 In4 Ge4 O16]'
_cell_volume [340.8400]
_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 0.0000 1
In In1 4 0.2278 0.7500 0.4927 1
Ge Ge2 4 0.0870 0.2500 0.4417 1
O O3 8 0.1661 0.0322 0.2729 1
O O4 4 0.0589 0.7500 0.7105 1
O O5 4 0.0940 0.2500 0.7860 1
] | 2.401 | 0.0 | 0.4963 | 0.0 |
MP | K3SnC7O16 | data_[K12Sn4C28O64]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0037]
_cell_length_b [12.9441]
_cell_length_c [15.5639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3SnC7O16]
_chemical_formula_sum '[K12 Sn4 C28 O64]'
_cell_volume [1619.5682]
_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 0.0388 0.5395 0.8113 1
K K1 4 0.2553 0.2069 0.9775 1
K K2 4 0.2561 0.7473 0.7247 1
Sn Sn3 4 0.3810 0.0597 0.2200 1
C C4 4 0.0613 0.5039 0.5545 1
C C5 4 0.1681 0.2180 0.2518 1
C C6 4 0.2625 0.2218 0.7048 1
C C7 4 0.3522 0.5274 0.0823 1
C C8 4 0.4041 0.5066 0.3744 1
C C9 4 0.4864 0.0576 0.5948 1
C C10 4 0.4984 0.0953 0.8762 1
O O11 4 0.0182 0.6449 0.0545 1
O O12 4 0.0469 0.5711 0.6069 1
O O13 4 0.0677 0.2360 0.7733 1
O O14 4 0.1754 0.0672 0.0809 1
O O15 4 0.2029 0.1205 0.2668 1
O O16 4 0.2187 0.5308 0.0080 1
O O17 4 0.2254 0.7380 0.4071 1
O O18 4 0.2291 0.1303 0.6815 1
O O19 4 0.2924 0.5064 0.4002 1
O O20 4 0.3753 0.2248 0.1936 1
O O21 4 0.3779 0.5520 0.8239 1
O O22 4 0.3940 0.5907 0.1542 1
O O23 4 0.4050 0.5892 0.6656 1
O O24 4 0.4511 0.5874 0.3430 1
O O25 4 0.4601 0.1218 0.5313 1
O O26 4 0.4754 0.1749 0.9122 1
] | 0.078 | 0.405 | 0.0532 | 0.2569 |
MP | Li3V2F9 | data_[Li6V4F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3c1]
_cell_length_a [5.1314]
_cell_length_b [5.1314]
_cell_length_c [14.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [158]
_chemical_formula_structural [Li3V2F9]
_chemical_formula_sum '[Li6 V4 F18]'
_cell_volume [325.0676]
_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 0.3333 0.6667 0.1852 1
Li Li1 2 0.3333 0.6667 0.4829 1
Li Li2 2 0.6667 0.3333 0.0005 1
V V3 2 0.0000 0.0000 0.1468 1
V V4 2 0.0000 0.0000 0.3505 1
F F5 6 0.0185 0.3465 0.0835 1
F F6 6 0.0203 0.2923 0.7467 1
F F7 6 0.3235 0.0089 0.4209 1
] | 2.289 | 0.062 | 0.4854 | 0.0643 |
MP | Lu2Mn2O7 | data_[Lu16Mn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.8996]
_cell_length_b [9.8996]
_cell_length_c [9.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2Mn2O7]
_chemical_formula_sum '[Lu16 Mn16 O56]'
_cell_volume [970.1732]
_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
[
Lu Lu0 16 0.1250 0.1250 0.6250 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2084 1
O O3 8 0.0000 0.0000 0.5000 1
] | 1.112 | 0.0 | 0.3345 | 0.0 |
MP | LiVF6 | data_[Li4V4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.6938]
_cell_length_b [8.6942]
_cell_length_c [5.0024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li4 V4 F24]'
_cell_volume [421.6021]
_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 0.1191 0.1241 0.5147 1
V V1 4 0.1286 0.7527 0.5001 1
F F2 4 0.0150 0.7570 0.7912 1
F F3 4 0.0153 0.8954 0.3293 1
F F4 4 0.0319 0.6034 0.3555 1
F F5 4 0.2153 0.9255 0.6299 1
F F6 4 0.2460 0.7549 0.2154 1
F F7 4 0.2465 0.6294 0.6783 1
] | 3.167 | 0.026 | 0.5611 | 0.0325 |
MP | Ca3SiO5 | data_[Ca27Si9O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.0898]
_cell_length_b [7.0898]
_cell_length_c [25.8095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3SiO5]
_chemical_formula_sum '[Ca27 Si9 O45]'
_cell_volume [1123.5137]
_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 9 0.0173 0.5087 0.4506 1
Ca Ca1 9 0.1748 0.3496 0.5628 1
Ca Ca2 9 0.1748 0.3497 0.3302 1
Si Si3 3 0.0000 0.0000 0.0109 1
Si Si4 3 0.0000 0.0000 0.2320 1
Si Si5 3 0.0000 0.0000 0.4447 1
O O6 9 0.0818 0.5409 0.1338 1
O O7 9 0.2060 0.4120 0.6581 1
O O8 9 0.2082 0.4164 0.9221 1
O O9 3 0.0000 0.0000 0.0743 1
O O10 3 0.0000 0.0000 0.1692 1
O O11 3 0.0000 0.0000 0.3796 1
O O12 3 0.0000 0.0000 0.5980 1
O O13 3 0.0000 0.0000 0.7252 1
O O14 3 0.0000 0.0000 0.8496 1
] | 3.697 | 0.062 | 0.5985 | 0.0643 |
MP | TaPb2N3 | data_[Ta8Pb16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.2279]
_cell_length_b [11.3112]
_cell_length_c [13.2493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TaPb2N3]
_chemical_formula_sum '[Ta8 Pb16 N24]'
_cell_volume [933.3358]
_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
[
Ta Ta0 8 0.2444 0.4972 0.1636 1
Pb Pb1 8 0.2145 0.3243 0.3866 1
Pb Pb2 8 0.2153 0.1301 0.0809 1
N N3 8 0.1775 0.3456 0.0972 1
N N4 8 0.1968 0.1150 0.4428 1
N N5 4 0.0000 0.0080 0.7500 1
N N6 4 0.0000 0.4617 0.7500 1
] | 1.393 | 0.247 | 0.3785 | 0.1818 |
MP | SbBrF8 | data_[Sb4Br4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [10.2425]
_cell_length_b [5.9904]
_cell_length_c [11.2372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [SbBrF8]
_chemical_formula_sum '[Sb4 Br4 F32]'
_cell_volume [689.4808]
_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
[
Sb Sb0 4 0.0000 0.1173 0.2500 1
Br Br1 4 0.2500 0.5000 0.0507 1
F F2 8 0.0982 0.1377 0.3928 1
F F3 8 0.1113 0.3640 0.1883 1
F F4 8 0.1140 0.0986 0.6833 1
F F5 8 0.1451 0.3824 0.9429 1
] | 2.72 | 0.0 | 0.5251 | 0.0 |
MP | ScAgO3 | data_[Sc4Ag4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.0598]
_cell_length_b [10.1719]
_cell_length_c [3.2205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ScAgO3]
_chemical_formula_sum '[Sc4 Ag4 O12]'
_cell_volume [264.0234]
_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 0.2500 0.2500 0.5000 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Ag Ag2 2 0.0000 0.5000 0.0000 1
O O3 8 0.1743 0.1386 0.0000 1
O O4 4 0.0000 0.3638 0.5000 1
] | 0.361 | 0.061 | 0.1647 | 0.0635 |
MP | Cu4SnP10 | data_[Cu12Sn3P30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.2925]
_cell_length_b [7.2925]
_cell_length_c [17.8769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cu4SnP10]
_chemical_formula_sum '[Cu12 Sn3 P30]'
_cell_volume [823.3318]
_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
[
Cu Cu0 9 0.0063 0.5032 0.1273 1
Cu Cu1 3 0.0000 0.0000 0.9999 1
Sn Sn2 3 0.0000 0.0000 0.5732 1
P P3 9 0.0110 0.5055 0.0007 1
P P4 9 0.1685 0.3371 0.9565 1
P P5 9 0.1697 0.3394 0.8339 1
P P6 3 0.0000 0.0000 0.1268 1
] | 0.242 | 0.0 | 0.1242 | 0.0 |
MP | CdPd(CN)6 | data_[Cd4Pd4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0544]
_cell_length_b [11.0544]
_cell_length_c [11.0544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CdPd(CN)6]
_chemical_formula_sum '[Cd4 Pd4 C24 N24]'
_cell_volume [1350.8340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Pd Pd1 4 0.0000 0.0000 0.5000 1
C C2 24 0.0000 0.0000 0.3173 1
N N3 24 0.0000 0.0000 0.2119 1
] | 3.584 | 0.379 | 0.5909 | 0.2456 |
MP | Sr2PrNbO6 | data_[Sr8Pr4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6526]
_cell_length_b [8.6526]
_cell_length_c [8.6526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2PrNbO6]
_chemical_formula_sum '[Sr8 Pr4 Nb4 O24]'
_cell_volume [647.7989]
_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 8 0.2500 0.2500 0.2500 1
Pr Pr1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2321 1
] | 2.888 | 0.148 | 0.5392 | 0.1249 |
MP | Na2CoPO4F | data_[Na16Co8P8O32F8]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.2969]
_cell_length_b [13.9388]
_cell_length_c [11.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2CoPO4F]
_chemical_formula_sum '[Na16 Co8 P8 O32 F8]'
_cell_volume [871.1480]
_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 0.2365 0.2457 0.1713 1
Na Na1 8 0.2425 0.3760 0.9165 1
Co Co2 8 0.2200 0.4888 0.6734 1
P P3 8 0.2066 0.1177 0.9119 1
O O4 8 0.0856 0.1039 0.6056 1
O O5 8 0.1547 0.4649 0.3465 1
O O6 8 0.2092 0.2838 0.3677 1
O O7 8 0.2305 0.3903 0.5406 1
F F8 4 0.0000 0.0947 0.2500 1
F F9 4 0.0000 0.3733 0.7500 1
] | 2.313 | 0.013 | 0.4878 | 0.0188 |
MP | GdCrO3 | data_[Gd4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6276]
_cell_length_b [7.7248]
_cell_length_c [5.3787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GdCrO3]
_chemical_formula_sum '[Gd4 Cr4 O12]'
_cell_volume [233.8255]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0622 0.2500 0.9833 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1998 0.5544 0.1965 1
O O3 4 0.0358 0.7500 0.6048 1
] | 2.631 | 0.0 | 0.5174 | 0.0 |
MP | MgC2S2(OF3)2 | data_[Mg2C4S4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6089]
_cell_length_b [4.6901]
_cell_length_c [20.3445]
_cell_angle_alpha [90.1228]
_cell_angle_beta [96.1811]
_cell_angle_gamma [115.4168]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgC2S2(OF3)2]
_chemical_formula_sum '[Mg2 C4 S4 O4 F12]'
_cell_volume [394.3251]
_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 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.5000 0.0000 0.5000 1
C C2 2 0.1463 0.2466 0.3437 1
C C3 2 0.4039 0.8003 0.1570 1
S S4 2 0.2068 0.3289 0.4350 1
S S5 2 0.3728 0.7451 0.0655 1
O O6 2 0.1502 0.7832 0.5498 1
O O7 2 0.1619 0.3802 0.0546 1
F F8 2 0.0757 0.4633 0.3107 1
F F9 2 0.1017 0.0409 0.6729 1
F F10 2 0.1279 0.7888 0.1772 1
F F11 2 0.3516 0.9148 0.8237 1
F F12 2 0.4207 0.2540 0.3245 1
F F13 2 0.4636 0.5708 0.1864 1
] | 2.202 | 0.542 | 0.4766 | 0.3118 |
MP | Li3Nb4NiO12 | data_[Li3Nb4Ni1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2616]
_cell_length_b [5.6126]
_cell_length_c [7.6440]
_cell_angle_alpha [84.2641]
_cell_angle_beta [89.4813]
_cell_angle_gamma [89.3839]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Nb4NiO12]
_chemical_formula_sum '[Li3 Nb4 Ni1 O12]'
_cell_volume [224.5856]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4975 0.9250 0.7178 1
Li Li1 1 0.5022 0.9317 0.2172 1
Li Li2 1 0.9955 0.4327 0.2125 1
Nb Nb3 1 0.4888 0.4912 0.5004 1
Nb Nb4 1 0.5007 0.4959 0.0046 1
Nb Nb5 1 0.9982 0.9960 0.0007 1
Nb Nb6 1 0.9982 0.9934 0.4986 1
Ni Ni7 1 0.0099 0.4224 0.7072 1
O O8 1 0.1259 0.0478 0.7614 1
O O9 1 0.1740 0.3482 0.4497 1
O O10 1 0.1966 0.7233 0.0835 1
O O11 1 0.3082 0.2212 0.0819 1
O O12 1 0.3176 0.8464 0.4579 1
O O13 1 0.3923 0.5520 0.7651 1
O O14 1 0.6239 0.5447 0.2657 1
O O15 1 0.6757 0.2096 0.5786 1
O O16 1 0.6851 0.8506 0.9602 1
O O17 1 0.8103 0.7180 0.5815 1
O O18 1 0.8231 0.3496 0.9632 1
O O19 1 0.8764 0.0413 0.2628 1
] | 0.653 | 0.08 | 0.2435 | 0.0783 |
MP | KI(OF)2 | data_[K4I4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.5125]
_cell_length_b [6.1285]
_cell_length_c [8.5642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [KI(OF)2]
_chemical_formula_sum '[K4 I4 O8 F8]'
_cell_volume [446.7850]
_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 0.2132 0.4680 0.7839 1
I I1 4 0.0037 0.0637 0.5003 1
O O2 4 0.0342 0.8502 0.8023 1
O O3 4 0.2032 0.1582 0.5267 1
F F4 4 0.0736 0.7640 0.4252 1
F F5 4 0.0781 0.6385 0.0799 1
] | 4.16 | 0.0 | 0.6274 | 0.0 |
MP | Li3Bi(PO4)2 | data_[Li9Bi3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [8.5403]
_cell_length_b [8.5403]
_cell_length_c [7.5664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Li3Bi(PO4)2]
_chemical_formula_sum '[Li9 Bi3 P6 O24]'
_cell_volume [477.9304]
_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 6 0.0212 0.6756 0.8704 1
Li Li1 2 0.3333 0.6667 0.0162 1
Li Li2 1 0.0000 0.0000 0.0000 1
Bi Bi3 2 0.3333 0.6667 0.5508 1
Bi Bi4 1 0.0000 0.0000 0.5000 1
P P5 6 0.0259 0.6912 0.2513 1
O O6 6 0.0849 0.2119 0.7759 1
O O7 6 0.1051 0.5195 0.7620 1
O O8 6 0.1144 0.7447 0.4371 1
O O9 6 0.1698 0.7467 0.1049 1
] | 3.748 | 0.05 | 0.6018 | 0.0544 |
MP | Ho2PbS4 | data_[Ho32Pb16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.9558]
_cell_length_b [28.7841]
_cell_length_c [12.1444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ho2PbS4]
_chemical_formula_sum '[Ho32 Pb16 S64]'
_cell_volume [2781.0738]
_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 8 0.2488 0.0770 0.7680 1
Ho Ho1 8 0.2499 0.3196 0.7851 1
Ho Ho2 4 0.0000 0.0689 0.4146 1
Ho Ho3 4 0.0000 0.1766 0.9294 1
Ho Ho4 4 0.0000 0.3262 0.4327 1
Ho Ho5 4 0.0000 0.4306 0.9247 1
Pb Pb6 8 0.2494 0.7098 0.5949 1
Pb Pb7 4 0.0000 0.0481 0.0621 1
Pb Pb8 4 0.0000 0.4625 0.6284 1
S S9 8 0.2456 0.7344 0.8800 1
S S10 8 0.2464 0.5870 0.2697 1
S S11 8 0.2465 0.1129 0.9778 1
S S12 8 0.2470 0.0397 0.5595 1
S S13 4 0.0000 0.0198 0.8370 1
S S14 4 0.0000 0.1399 0.7223 1
S S15 4 0.0000 0.1627 0.4357 1
S S16 4 0.0000 0.2111 0.1438 1
S S17 4 0.0000 0.2905 0.6448 1
S S18 4 0.0000 0.3363 0.9390 1
S S19 4 0.0000 0.3611 0.2239 1
S S20 4 0.0000 0.4836 0.3209 1
] | 2.122 | 0.001 | 0.4683 | 0.0024 |
MP | Ge2As2O7 | data_[Ge8As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2141]
_cell_length_b [7.2826]
_cell_length_c [13.0729]
_cell_angle_alpha [90.7042]
_cell_angle_beta [96.0982]
_cell_angle_gamma [94.1295]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ge2As2O7]
_chemical_formula_sum '[Ge8 As8 O28]'
_cell_volume [681.0239]
_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
[
Ge Ge0 2 0.0677 0.0839 0.8792 1
Ge Ge1 2 0.2634 0.6543 0.4056 1
Ge Ge2 2 0.3117 0.5091 0.1912 1
Ge Ge3 2 0.3379 0.8706 0.6190 1
As As4 2 0.0751 0.2640 0.3358 1
As As5 2 0.1600 0.6872 0.9731 1
As As6 2 0.1644 0.2658 0.6552 1
As As7 2 0.3983 0.0746 0.1616 1
O O8 2 0.0542 0.2687 0.9691 1
O O9 2 0.0864 0.8039 0.3674 1
O O10 2 0.0875 0.4288 0.2275 1
O O11 2 0.1439 0.0397 0.1714 1
O O12 2 0.1557 0.4372 0.4375 1
O O13 2 0.1781 0.7136 0.6749 1
O O14 2 0.2051 0.1616 0.7826 1
O O15 2 0.2215 0.9270 0.9440 1
O O16 2 0.2295 0.0722 0.5806 1
O O17 2 0.3051 0.6854 0.0981 1
O O18 2 0.4099 0.7578 0.5101 1
O O19 2 0.4176 0.6223 0.3079 1
O O20 2 0.4248 0.3251 0.1409 1
O O21 2 0.4468 0.0899 0.3021 1
] | 3.191 | 0.09 | 0.5629 | 0.0857 |
MP | NaFeBP2H3O10 | data_[Na4Fe4B4P8H12O40]
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
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5220]
_cell_length_b [8.3243]
_cell_length_c [9.2799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaFeBP2H3O10]
_chemical_formula_sum '[Na4 Fe4 B4 P8 H12 O40]'
_cell_volume [729.7538]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1317 0.7500 1
Fe Fe1 4 0.2500 0.2500 0.5000 1
B B2 4 0.0000 0.4728 0.2500 1
P P3 8 0.2231 0.0687 0.1763 1
H H4 8 0.0149 0.3247 0.0775 1
H H5 4 0.2500 0.2500 0.0000 1
O O6 8 0.0589 0.3740 0.3985 1
O O7 8 0.1111 0.4191 0.7509 1
O O8 8 0.1633 0.1992 0.0422 1
O O9 8 0.1729 0.1014 0.6094 1
O O10 8 0.1750 0.1002 0.3072 1
] | 1.965 | 0.002 | 0.4513 | 0.0042 |
MP | CsPr(PO3)4 | data_[Cs2Pr2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2624]
_cell_length_b [9.3540]
_cell_length_c [8.9377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CsPr(PO3)4]
_chemical_formula_sum '[Cs2 Pr2 P8 O24]'
_cell_volume [598.8452]
_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 0.3301 0.3309 0.8273 1
Pr Pr1 2 0.2003 0.4961 0.3022 1
P P2 2 0.0615 0.1054 0.3755 1
P P3 2 0.0842 0.7209 0.9278 1
P P4 2 0.3077 0.9225 0.7733 1
P P5 2 0.3550 0.8699 0.4569 1
O O6 2 0.0463 0.5971 0.7996 1
O O7 2 0.0732 0.5513 0.5279 1
O O8 2 0.0738 0.3266 0.0916 1
O O9 2 0.1417 0.6481 0.0758 1
O O10 2 0.1521 0.2486 0.4057 1
O O11 2 0.1569 0.0329 0.7696 1
O O12 2 0.2129 0.9823 0.3622 1
O O13 2 0.2748 0.8389 0.6121 1
O O14 2 0.2752 0.7940 0.8872 1
O O15 2 0.3378 0.7345 0.3668 1
O O16 2 0.4580 0.4410 0.5085 1
O O17 2 0.4911 0.4657 0.1834 1
] | 5.296 | 0.0 | 0.6876 | 0.0 |
MP | Na6Al4Fe(Si4O13)2 | data_[Na6Al4Fe1Si8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
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 [8.0931]
_cell_length_b [8.6034]
_cell_length_c [10.6013]
_cell_angle_alpha [69.1988]
_cell_angle_beta [89.8764]
_cell_angle_gamma [62.1397]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na6Al4Fe(Si4O13)2]
_chemical_formula_sum '[Na6 Al4 Fe1 Si8 O26]'
_cell_volume [597.9584]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1627 0.6835 0.8912 1
Na Na1 1 0.2630 0.4601 0.5573 1
Na Na2 1 0.4607 0.0670 0.1659 1
Na Na3 1 0.5192 0.9321 0.8347 1
Na Na4 1 0.7219 0.5399 0.4425 1
Na Na5 1 0.8429 0.3170 0.1087 1
Al Al6 1 0.1307 0.1193 0.6552 1
Al Al7 1 0.2513 0.8810 0.3426 1
Al Al8 1 0.5530 0.2881 0.3488 1
Al Al9 1 0.8398 0.7121 0.6523 1
Fe Fe10 1 0.0104 0.9999 0.0009 1
Si Si11 1 0.1540 0.2927 0.3481 1
Si Si12 1 0.1593 0.3052 0.8667 1
Si Si13 1 0.4455 0.7070 0.6506 1
Si Si14 1 0.4673 0.6961 0.1311 1
Si Si15 1 0.5451 0.3018 0.8690 1
Si Si16 1 0.7409 0.1199 0.6595 1
Si Si17 1 0.8509 0.6974 0.1332 1
Si Si18 1 0.8628 0.8794 0.3424 1
O O19 1 0.0266 0.5391 0.7944 1
O O20 1 0.0272 0.9234 0.2776 1
O O21 1 0.0511 0.2842 0.4815 1
O O22 1 0.0858 0.1991 0.9908 1
O O23 1 0.2032 0.2216 0.7452 1
O O24 1 0.2410 0.0976 0.3209 1
O O25 1 0.2938 0.8019 0.0038 1
O O26 1 0.3158 0.3499 0.3657 1
O O27 1 0.3358 0.9030 0.6766 1
O O28 1 0.3370 0.7151 0.5163 1
O O29 1 0.3716 0.2661 0.9338 1
O O30 1 0.4250 0.7819 0.2514 1
O O31 1 0.4431 0.5383 0.7886 1
O O32 1 0.5672 0.4620 0.2067 1
O O33 1 0.5813 0.2177 0.7467 1
O O34 1 0.6437 0.7340 0.0660 1
O O35 1 0.6623 0.2755 0.4994 1
O O36 1 0.6646 0.6503 0.6342 1
O O37 1 0.6670 0.0744 0.3228 1
O O38 1 0.7246 0.2030 0.9876 1
O O39 1 0.7392 0.9247 0.6795 1
O O40 1 0.8015 0.7790 0.2568 1
O O41 1 0.9372 0.7968 0.0183 1
O O42 1 0.9394 0.7248 0.5026 1
O O43 1 0.9497 0.0763 0.7219 1
O O44 1 0.9844 0.4610 0.2101 1
] | 3.202 | 0.0 | 0.5638 | 0.0 |
MP | Mn2V2O7 | data_[Mn4V4O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5391]
_cell_length_b [8.9851]
_cell_length_c [5.1011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2V2O7]
_chemical_formula_sum '[Mn4 V4 O14]'
_cell_volume [293.0352]
_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 0.1873 0.0000 1
V V1 4 0.2449 0.5000 0.3963 1
O O2 8 0.2297 0.3379 0.2065 1
O O3 4 0.0805 0.0000 0.2831 1
O O4 2 0.0000 0.5000 0.5000 1
] | 1.204 | 0.0 | 0.3497 | 0.0 |
MP | Na2LaPCO7 | data_[Na4La2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
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 [P2_1/m]
_cell_length_a [5.2926]
_cell_length_b [7.1855]
_cell_length_c [9.4669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2LaPCO7]
_chemical_formula_sum '[Na4 La2 P2 C2 O14]'
_cell_volume [359.9625]
_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 0.2268 0.5049 0.2025 1
La La1 2 0.2360 0.7500 0.6150 1
P P2 2 0.2882 0.2500 0.5907 1
C C3 2 0.2704 0.7500 0.9228 1
O O4 4 0.1564 0.0745 0.6488 1
O O5 2 0.0491 0.7500 0.8571 1
O O6 2 0.2614 0.2500 0.4238 1
O O7 2 0.2940 0.7500 0.0556 1
O O8 2 0.4227 0.7500 0.3767 1
O O9 2 0.4685 0.7500 0.8390 1
] | 4.087 | 0.049 | 0.623 | 0.0535 |
MP | BaFe2S2O | data_[Ba2Fe4S4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.9701]
_cell_length_b [6.6795]
_cell_length_c [4.1183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaFe2S2O]
_chemical_formula_sum '[Ba2 Fe4 S4 O2]'
_cell_volume [274.2630]
_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 0.5241 0.4953 1
Fe Fe1 4 0.1721 0.1343 0.0083 1
S S2 4 0.2050 0.7675 0.9959 1
O O3 2 0.0000 0.2718 0.9883 1
] | 2.126 | 0.072 | 0.4687 | 0.0722 |
MP | Si2Sn2O7 | data_[Si8Sn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6839]
_cell_length_b [6.7891]
_cell_length_c [12.8834]
_cell_angle_alpha [80.9894]
_cell_angle_beta [85.3842]
_cell_angle_gamma [82.8713]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si2Sn2O7]
_chemical_formula_sum '[Si8 Sn8 O28]'
_cell_volume [571.8205]
_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
[
Si Si0 2 0.0746 0.8043 0.8712 1
Si Si1 2 0.1422 0.3822 0.3732 1
Si Si2 2 0.3565 0.2829 0.5744 1
Si Si3 2 0.4436 0.3054 0.8009 1
Sn Sn4 2 0.0743 0.6724 0.1394 1
Sn Sn5 2 0.1524 0.9113 0.3484 1
Sn Sn6 2 0.3486 0.7672 0.6413 1
Sn Sn7 2 0.4280 0.2227 0.1122 1
O O8 2 0.0358 0.9727 0.1789 1
O O9 2 0.0470 0.7493 0.6257 1
O O10 2 0.0848 0.3596 0.1368 1
O O11 2 0.0913 0.6064 0.3042 1
O O12 2 0.1441 0.7925 0.9898 1
O O13 2 0.1927 0.4082 0.4935 1
O O14 2 0.2316 0.3035 0.8713 1
O O15 2 0.2738 0.0700 0.6201 1
O O16 2 0.2899 0.7540 0.8005 1
O O17 2 0.3465 0.2523 0.3236 1
O O18 2 0.3848 0.4203 0.6725 1
O O19 2 0.3967 0.5772 0.1457 1
O O20 2 0.4222 0.7420 0.4885 1
O O21 2 0.4365 0.9086 0.2227 1
] | 2.581 | 0.09 | 0.5129 | 0.0857 |
MP | RbNaO | data_[Rb2Na2O2]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1299]
_cell_length_b [4.1299]
_cell_length_c [6.6505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [RbNaO]
_chemical_formula_sum '[Rb2 Na2 O2]'
_cell_volume [113.4336]
_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 0.0000 0.5000 0.3575 1
Na Na1 2 0.0000 0.0000 0.0000 1
O O2 2 0.0000 0.5000 0.8054 1
] | 1.986 | 0.012 | 0.4536 | 0.0176 |
MP | PH8C2NO2 | data_[P4H32C8N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [P2_1/c]
_cell_length_a [5.9297]
_cell_length_b [6.3290]
_cell_length_c [13.4346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C2NO2]
_chemical_formula_sum '[P4 H32 C8 N4 O8]'
_cell_volume [498.0819]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.3335 0.6440 0.6240 1
H H1 4 0.0479 0.7374 0.4832 1
H H2 4 0.0521 0.1770 0.7653 1
H H3 4 0.2290 0.5427 0.0245 1
H H4 4 0.2461 0.5101 0.2470 1
H H5 4 0.2668 0.2419 0.6983 1
H H6 4 0.2883 0.1730 0.9202 1
H H7 4 0.3295 0.7491 0.9510 1
H H8 4 0.3585 0.0977 0.3546 1
C C9 4 0.2250 0.7134 0.0098 1
C C10 4 0.3647 0.2286 0.8554 1
N N11 4 0.2264 0.1528 0.7603 1
O O12 4 0.2224 0.7260 0.7126 1
O O13 4 0.3187 0.0935 0.1059 1
] | 5.182 | 0.061 | 0.6821 | 0.0635 |
MP | FeTeBr7 | data_[Fe2Te2Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0536]
_cell_length_b [9.1502]
_cell_length_c [10.9258]
_cell_angle_alpha [85.0321]
_cell_angle_beta [76.7953]
_cell_angle_gamma [83.5094]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeTeBr7]
_chemical_formula_sum '[Fe2 Te2 Br14]'
_cell_volume [680.7781]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.4974 0.1246 0.1230 1
Fe Fe1 1 0.7589 0.5573 0.5539 1
Te Te2 1 0.1968 0.9333 0.5389 1
Te Te3 1 0.9550 0.4989 0.0868 1
Br Br4 1 0.0758 0.7372 0.1261 1
Br Br5 1 0.0906 0.6131 0.5117 1
Br Br6 1 0.1840 0.4659 0.8752 1
Br Br7 1 0.2895 0.3299 0.2090 1
Br Br8 1 0.3326 0.1706 0.5639 1
Br Br9 1 0.4172 0.0481 0.9473 1
Br Br10 1 0.4836 0.9211 0.2771 1
Br Br11 1 0.5477 0.7586 0.6463 1
Br Br12 1 0.6672 0.6200 0.0020 1
Br Br13 1 0.6801 0.4987 0.3644 1
Br Br14 1 0.7183 0.3558 0.6961 1
Br Br15 1 0.8292 0.1836 0.0706 1
Br Br16 1 0.9294 0.0433 0.4303 1
Br Br17 1 0.9868 0.9234 0.7600 1
] | 1.055 | 0.0 | 0.3247 | 0.0 |
MP | RbAlCl4 | data_[Rb4Al4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5334]
_cell_length_b [7.2607]
_cell_length_c [9.4553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbAlCl4]
_chemical_formula_sum '[Rb4 Al4 Cl16]'
_cell_volume [791.7953]
_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 0.1841 0.2500 0.6596 1
Al Al1 4 0.0632 0.2500 0.1903 1
Cl Cl2 8 0.0820 0.0084 0.3230 1
Cl Cl3 4 0.1073 0.7500 0.9014 1
Cl Cl4 4 0.1989 0.2500 0.0342 1
] | 5.219 | 0.0 | 0.6839 | 0.0 |
MP | Na2MnPCO7 | data_[Na4Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
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 [P2_1/m]
_cell_length_a [5.2344]
_cell_length_b [6.6408]
_cell_length_c [9.0051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2MnPCO7]
_chemical_formula_sum '[Na4 Mn2 P2 C2 O14]'
_cell_volume [312.9487]
_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 0.2324 0.5061 0.7655 1
Mn Mn1 2 0.2237 0.7500 0.3581 1
P P2 2 0.2934 0.2500 0.4251 1
C C3 2 0.2801 0.7500 0.0789 1
O O4 4 0.2161 0.0614 0.3343 1
O O5 2 0.0645 0.7500 0.1550 1
O O6 2 0.1695 0.2500 0.5794 1
O O7 2 0.2753 0.7500 0.9399 1
O O8 2 0.4047 0.7500 0.5518 1
O O9 2 0.4832 0.7500 0.1639 1
] | 0.629 | 0.0 | 0.2378 | 0.0 |
MP | ReTe3Br5 | data_[Re4Te12Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [11.6337]
_cell_length_b [8.8939]
_cell_length_c [12.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [ReTe3Br5]
_chemical_formula_sum '[Re4 Te12 Br20]'
_cell_volume [1267.5604]
_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 2 0.2227 0.8610 0.7875 1
Re Re1 2 0.3650 0.0797 0.7184 1
Te Te2 2 0.0713 0.8158 0.9184 1
Te Te3 2 0.1668 0.9657 0.5786 1
Te Te4 2 0.1917 0.1512 0.8095 1
Te Te5 2 0.3616 0.7835 0.6544 1
Te Te6 2 0.3876 0.2603 0.5499 1
Te Te7 2 0.4332 0.9554 0.9148 1
Br Br8 2 0.0054 0.7341 0.3512 1
Br Br9 2 0.0373 0.6826 0.7016 1
Br Br10 2 0.1126 0.4884 0.1431 1
Br Br11 2 0.1632 0.9551 0.1018 1
Br Br12 2 0.2052 0.4380 0.4929 1
Br Br13 2 0.2756 0.6225 0.9167 1
Br Br14 2 0.3334 0.0939 0.3740 1
Br Br15 2 0.4066 0.2484 0.1050 1
Br Br16 2 0.4201 0.5696 0.3186 1
Br Br17 2 0.4462 0.3550 0.7783 1
] | 1.272 | 0.16 | 0.3604 | 0.1324 |
MP | Ca7HfN6 | data_[Ca28Hf4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.3884]
_cell_length_b [11.7621]
_cell_length_c [13.0451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca7HfN6]
_chemical_formula_sum '[Ca28 Hf4 N24]'
_cell_volume [980.2197]
_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 16 0.1156 0.2276 0.1217 1
Ca Ca1 8 0.2200 0.4579 0.0000 1
Ca Ca2 4 0.0000 0.5000 0.2500 1
Hf Hf3 4 0.0000 0.0000 0.2500 1
N N4 16 0.1978 0.1076 0.3285 1
N N5 8 0.1188 0.6572 0.0000 1
] | 1.191 | 0.052 | 0.3476 | 0.056 |
MP | Li4Ti3Mn3(FeO8)2 | data_[Li4Ti3Mn3Fe2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8870]
_cell_length_b [5.9394]
_cell_length_c [9.5918]
_cell_angle_alpha [90.4302]
_cell_angle_beta [90.1013]
_cell_angle_gamma [119.0900]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti3Mn3(FeO8)2]
_chemical_formula_sum '[Li4 Ti3 Mn3 Fe2 O16]'
_cell_volume [293.0602]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0020 0.0024 0.9954 1
Li Li1 1 0.0059 0.9950 0.4967 1
Li Li2 1 0.3265 0.6677 0.8903 1
Li Li3 1 0.6673 0.3289 0.3953 1
Ti Ti4 1 0.1687 0.3399 0.2163 1
Ti Ti5 1 0.6593 0.8326 0.2157 1
Ti Ti6 1 0.8319 0.1719 0.7141 1
Mn Mn7 1 0.1670 0.8291 0.2122 1
Mn Mn8 1 0.3410 0.1689 0.7138 1
Mn Mn9 1 0.8271 0.6601 0.7156 1
Fe Fe10 1 0.3358 0.6693 0.4926 1
Fe Fe11 1 0.6580 0.3383 0.9897 1
O O12 1 0.0048 0.9970 0.3088 1
O O13 1 0.0167 0.0202 0.8103 1
O O14 1 0.0408 0.5022 0.3456 1
O O15 1 0.1646 0.3233 0.6020 1
O O16 1 0.1795 0.8492 0.6016 1
O O17 1 0.3268 0.1835 0.0984 1
O O18 1 0.3278 0.6686 0.1061 1
O O19 1 0.4878 0.5195 0.3318 1
O O20 1 0.4932 0.9584 0.3410 1
O O21 1 0.5009 0.4671 0.8367 1
O O22 1 0.5209 0.0392 0.8358 1
O O23 1 0.6546 0.3098 0.6030 1
O O24 1 0.6797 0.8348 0.6035 1
O O25 1 0.8230 0.6766 0.0960 1
O O26 1 0.8320 0.1650 0.1046 1
O O27 1 0.9561 0.4812 0.8351 1
] | 0.485 | 0.047 | 0.201 | 0.0518 |
MP | Cs2RbAuBr6 | data_[Cs8Rb4Au4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8802]
_cell_length_b [11.8802]
_cell_length_c [11.8802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbAuBr6]
_chemical_formula_sum '[Cs8 Rb4 Au4 Br24]'
_cell_volume [1676.7571]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Au Au2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2248 1
] | 0.021 | 0.124 | 0.019 | 0.1093 |
MP | MoCl3O | data_[Mo4Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2542]
_cell_length_b [14.2748]
_cell_length_c [6.2225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoCl3O]
_chemical_formula_sum '[Mo4 Cl12 O4]'
_cell_volume [555.0754]
_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
[
Mo Mo0 4 0.0312 0.1647 0.8034 1
Cl Cl1 4 0.1588 0.6939 0.0537 1
Cl Cl2 4 0.2642 0.1875 0.1113 1
Cl Cl3 4 0.2840 0.0716 0.6472 1
O O4 4 0.1504 0.5860 0.6159 1
] | 2.454 | 0.083 | 0.5013 | 0.0805 |
MP | Na2Cu(PO3)4 | data_[Na8Cu4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5131]
_cell_length_b [13.5027]
_cell_length_c [7.9100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Cu(PO3)4]
_chemical_formula_sum '[Na8 Cu4 P16 O48]'
_cell_volume [1011.9114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1730 0.3565 0.1940 1
Cu Cu1 4 0.0000 0.1374 0.7500 1
P P2 8 0.1046 0.3443 0.6247 1
P P3 8 0.1382 0.0741 0.1765 1
O O4 8 0.0512 0.3624 0.4446 1
O O5 8 0.1228 0.0374 0.6602 1
O O6 8 0.1354 0.2389 0.6850 1
O O7 8 0.1732 0.1329 0.0268 1
O O8 8 0.2446 0.4097 0.6635 1
O O9 4 0.0000 0.1215 0.2500 1
O O10 4 0.0000 0.3959 0.7500 1
] | 0.87 | 0.0 | 0.2902 | 0.0 |
MP | B2TeO6 | data_[B8Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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 [5.2430]
_cell_length_b [8.4499]
_cell_length_c [11.5316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B2TeO6]
_chemical_formula_sum '[B8 Te4 O24]'
_cell_volume [496.6125]
_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 0.0368 0.1425 0.3685 1
B B1 4 0.4610 0.2099 0.1190 1
Te Te2 4 0.0229 0.2122 0.6278 1
O O3 4 0.0905 0.2328 0.8007 1
O O4 4 0.0907 0.6769 0.0425 1
O O5 4 0.1088 0.5073 0.8408 1
O O6 4 0.2475 0.1058 0.1068 1
O O7 4 0.2929 0.6610 0.3870 1
O O8 4 0.3842 0.1350 0.6365 1
] | 2.684 | 0.089 | 0.522 | 0.0849 |
MP | TaOF3 | data_[Ta2O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8731]
_cell_length_b [4.1050]
_cell_length_c [8.7463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaOF3]
_chemical_formula_sum '[Ta2 O2 F6]'
_cell_volume [139.0593]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
O O1 2 0.0000 0.5000 0.5000 1
F F2 4 0.0000 0.0000 0.2177 1
F F3 2 0.0000 0.5000 0.0000 1
] | 2.79 | 0.061 | 0.5311 | 0.0635 |
MP | Li2MnSi3O8 | data_[Li4Mn2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3620]
_cell_length_b [8.6236]
_cell_length_c [6.7119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2MnSi3O8]
_chemical_formula_sum '[Li4 Mn2 Si6 O16]'
_cell_volume [355.1805]
_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 0.1537 0.1787 0.7784 1
Li Li1 2 0.4192 0.6641 0.5050 1
Mn Mn2 2 0.0456 0.0023 0.4014 1
Si Si3 2 0.1591 0.3367 0.2673 1
Si Si4 2 0.2480 0.8070 0.1034 1
Si Si5 2 0.4191 0.4929 0.0105 1
O O6 2 0.0105 0.7595 0.9466 1
O O7 2 0.0600 0.4960 0.3328 1
O O8 2 0.2292 0.2030 0.4443 1
O O9 2 0.2315 0.8232 0.3376 1
O O10 2 0.2516 0.4687 0.7920 1
O O11 2 0.3290 0.9659 0.0070 1
O O12 2 0.3845 0.3759 0.1943 1
O O13 2 0.4321 0.6709 0.1052 1
] | 3.494 | 0.087 | 0.5848 | 0.0835 |
MP | SrBiS2F | data_[Sr2Bi2S4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0650]
_cell_length_b [4.0650]
_cell_length_c [14.2533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrBiS2F]
_chemical_formula_sum '[Sr2 Bi2 S4 F2]'
_cell_volume [235.5305]
_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 0.8971 1
Bi Bi1 2 0.0000 0.5000 0.3672 1
S S2 2 0.0000 0.5000 0.1908 1
S S3 2 0.0000 0.5000 0.6110 1
F F4 2 0.0000 0.0000 0.0000 1
] | 0.854 | 0.009 | 0.287 | 0.014 |
MP | Li8(FeO2)5 | data_[Li16Fe10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5056]
_cell_length_b [6.6986]
_cell_length_c [15.6079]
_cell_angle_alpha [90.7172]
_cell_angle_beta [98.4151]
_cell_angle_gamma [113.0745]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8(FeO2)5]
_chemical_formula_sum '[Li16 Fe10 O20]'
_cell_volume [522.3194]
_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 0.0273 0.1792 0.4787 1
Li Li1 2 0.1226 0.5368 0.5780 1
Li Li2 2 0.1853 0.6570 0.7295 1
Li Li3 2 0.1995 0.9977 0.6649 1
Li Li4 2 0.2789 0.0138 0.8330 1
Li Li5 2 0.3115 0.3567 0.7660 1
Li Li6 2 0.3723 0.4634 0.9192 1
Li Li7 2 0.4712 0.8234 0.0236 1
Fe Fe8 2 0.0909 0.3981 0.0982 1
Fe Fe9 2 0.2145 0.7892 0.2101 1
Fe Fe10 2 0.3022 0.1944 0.3019 1
Fe Fe11 2 0.4061 0.5990 0.3987 1
Fe Fe12 1 0.0000 0.0000 0.0000 1
Fe Fe13 1 0.5000 0.0000 0.5000 1
O O14 2 0.0110 0.0731 0.7542 1
O O15 2 0.0810 0.3116 0.3652 1
O O16 2 0.0978 0.4833 0.8275 1
O O17 2 0.2102 0.7080 0.4753 1
O O18 2 0.2129 0.8941 0.9455 1
O O19 2 0.2818 0.2843 0.0200 1
O O20 2 0.2841 0.1134 0.5566 1
O O21 2 0.3926 0.5210 0.6686 1
O O22 2 0.4176 0.6852 0.1360 1
O O23 2 0.4748 0.9540 0.7458 1
] | 0.143 | 0.099 | 0.0844 | 0.0922 |
MP | Sr7SmFe4(MoO6)4 | data_[Sr7Sm1Fe4Mo4O24]
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
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6325]
_cell_length_b [5.6780]
_cell_length_c [18.7491]
_cell_angle_alpha [97.5710]
_cell_angle_beta [90.4368]
_cell_angle_gamma [119.5353]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr7SmFe4(MoO6)4]
_chemical_formula_sum '[Sr7 Sm1 Fe4 Mo4 O24]'
_cell_volume [515.3196]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.1871 0.3773 0.5636 1
Sr Sr1 1 0.3087 0.6177 0.9363 1
Sr Sr2 1 0.4392 0.8693 0.3038 1
Sr Sr3 1 0.5555 0.1252 0.6867 1
Sr Sr4 1 0.6946 0.3837 0.0750 1
Sr Sr5 1 0.8189 0.6282 0.4387 1
Sr Sr6 1 0.9347 0.8727 0.8087 1
Sm Sm7 1 0.0445 0.1254 0.1867 1
Fe Fe8 1 0.2533 0.4997 0.7508 1
Fe Fe9 1 0.3779 0.7469 0.1294 1
Fe Fe10 1 0.4991 0.0042 0.5002 1
Fe Fe11 1 0.7518 0.4984 0.2492 1
Mo Mo12 1 0.0007 0.9974 0.0027 1
Mo Mo13 1 0.1275 0.2518 0.3748 1
Mo Mo14 1 0.6216 0.2471 0.8734 1
Mo Mo15 1 0.8713 0.7517 0.6242 1
O O16 1 0.0052 0.6099 0.6921 1
O O17 1 0.0083 0.3975 0.3036 1
O O18 1 0.0537 0.1275 0.6846 1
O O19 1 0.0609 0.7200 0.1803 1
O O20 1 0.1701 0.3668 0.0658 1
O O21 1 0.2154 0.8522 0.5697 1
O O22 1 0.2488 0.9068 0.0480 1
O O23 1 0.2500 0.1052 0.4475 1
O O24 1 0.2716 0.1431 0.9250 1
O O25 1 0.3059 0.6179 0.4351 1
O O26 1 0.4277 0.8755 0.8120 1
O O27 1 0.4595 0.3421 0.3297 1
O O28 1 0.4614 0.5412 0.1954 1
O O29 1 0.4949 0.4026 0.7982 1
O O30 1 0.5281 0.6525 0.6751 1
O O31 1 0.6299 0.1164 0.1884 1
O O32 1 0.6833 0.3734 0.5598 1
O O33 1 0.7374 0.8865 0.5505 1
O O34 1 0.7380 0.8509 0.0778 1
O O35 1 0.7644 0.0937 0.9524 1
O O36 1 0.7894 0.1501 0.4261 1
O O37 1 0.8053 0.6187 0.9403 1
O O38 1 0.9362 0.8965 0.3151 1
O O39 1 0.9680 0.3563 0.8235 1
] | 0.702 | 0.019 | 0.2547 | 0.0254 |
MP | Ca3Mn2(GeO4)3 | data_[Ca24Mn16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.4686]
_cell_length_b [12.4686]
_cell_length_c [12.5039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ca3Mn2(GeO4)3]
_chemical_formula_sum '[Ca24 Mn16 Ge24 O96]'
_cell_volume [1943.9190]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1252 0.7523 0.8746 1
Ca Ca1 8 0.0000 0.0000 0.2520 1
Mn Mn2 8 0.0000 0.2500 0.1250 1
Mn Mn3 8 0.0000 0.2500 0.6250 1
Ge Ge4 16 0.1249 0.2473 0.8684 1
Ge Ge5 4 0.0000 0.0000 0.0000 1
Ge Ge6 4 0.0000 0.0000 0.5000 1
O O7 16 0.0317 0.1966 0.7705 1
O O8 16 0.0350 0.3002 0.9643 1
O O9 16 0.0487 0.4001 0.6601 1
O O10 16 0.0523 0.0964 0.0924 1
O O11 16 0.1452 0.2865 0.1717 1
O O12 16 0.1610 0.2192 0.5674 1
] | 1.017 | 0.0 | 0.3179 | 0.0 |
MP | Tl2Ni(CN)4 | data_[Tl4Ni2C8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3132]
_cell_length_b [7.3850]
_cell_length_c [9.8668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2Ni(CN)4]
_chemical_formula_sum '[Tl4 Ni2 C8 N8]'
_cell_volume [425.5757]
_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
[
Tl Tl0 4 0.3021 0.6527 0.5798 1
Ni Ni1 2 0.0000 0.0000 0.5000 1
C C2 4 0.0050 0.5011 0.1884 1
C C3 4 0.2494 0.1542 0.5591 1
N N4 4 0.0092 0.5018 0.3085 1
N N5 4 0.4060 0.2452 0.0975 1
] | 2.287 | 0.132 | 0.4852 | 0.1146 |
MP | Rb2Sb4S7 | data_[Rb4Sb8S14]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6085]
_cell_length_b [9.8481]
_cell_length_c [11.9203]
_cell_angle_alpha [79.6172]
_cell_angle_beta [87.8000]
_cell_angle_gamma [77.3030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2Sb4S7]
_chemical_formula_sum '[Rb4 Sb8 S14]'
_cell_volume [857.0621]
_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 0.2738 0.6598 0.1041 1
Rb Rb1 2 0.4209 0.2626 0.5648 1
Sb Sb2 2 0.0310 0.0520 0.3448 1
Sb Sb3 2 0.1568 0.5676 0.8093 1
Sb Sb4 2 0.2725 0.1363 0.9483 1
Sb Sb5 2 0.4961 0.8149 0.7707 1
S S6 2 0.0451 0.3018 0.3534 1
S S7 2 0.1300 0.3315 0.7721 1
S S8 2 0.1887 0.8716 0.8462 1
S S9 2 0.2326 0.9800 0.5383 1
S S10 2 0.3461 0.3249 0.0484 1
S S11 2 0.4411 0.9325 0.1495 1
S S12 2 0.4478 0.5788 0.7113 1
] | 1.834 | 0.0 | 0.4362 | 0.0 |
MP | La7SmCrFe7O20 | data_[La28Sm4Cr4Fe28O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0803]
_cell_length_b [11.7539]
_cell_length_c [17.8493]
_cell_angle_alpha [70.7907]
_cell_angle_beta [71.9330]
_cell_angle_gamma [89.9664]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La7SmCrFe7O20]
_chemical_formula_sum '[La28 Sm4 Cr4 Fe28 O80]'
_cell_volume [2073.6006]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0531 0.3160 0.8884 1
La La1 1 0.0549 0.8136 0.3891 1
La La2 1 0.0550 0.3146 0.3864 1
La La3 1 0.0565 0.8139 0.8872 1
La La4 1 0.1855 0.9507 0.1145 1
La La5 1 0.1936 0.4530 0.6113 1
La La6 1 0.1939 0.9524 0.6109 1
La La7 1 0.3016 0.0490 0.8872 1
La La8 1 0.3027 0.5458 0.8894 1
La La9 1 0.3044 0.5468 0.3891 1
La La10 1 0.3049 0.0489 0.3881 1
La La11 1 0.4347 0.6872 0.1126 1
La La12 1 0.4436 0.6867 0.6117 1
La La13 1 0.4436 0.1841 0.1119 1
La La14 1 0.4439 0.1869 0.6107 1
La La15 1 0.5515 0.8134 0.8867 1
La La16 1 0.5547 0.8138 0.3874 1
La La17 1 0.5550 0.3139 0.3878 1
La La18 1 0.5551 0.3137 0.8899 1
La La19 1 0.6889 0.4532 0.1130 1
La La20 1 0.6941 0.9523 0.6108 1
La La21 1 0.6942 0.4524 0.6107 1
La La22 1 0.8037 0.0484 0.8852 1
La La23 1 0.8049 0.0471 0.3881 1
La La24 1 0.8050 0.5490 0.3870 1
La La25 1 0.9424 0.1862 0.1124 1
La La26 1 0.9426 0.6858 0.6128 1
La La27 1 0.9446 0.1870 0.6103 1
Sm Sm28 1 0.1897 0.4566 0.1099 1
Sm Sm29 1 0.6892 0.9553 0.1107 1
Sm Sm30 1 0.7970 0.5444 0.8914 1
Sm Sm31 1 0.9431 0.6819 0.1128 1
Cr Cr32 1 0.5013 0.9990 0.0004 1
Cr Cr33 1 0.7518 0.7506 0.0010 1
Cr Cr34 1 0.9986 0.9964 0.0020 1
Cr Cr35 1 0.9993 0.5012 0.0007 1
Fe Fe36 1 0.0051 0.5003 0.4996 1
Fe Fe37 1 0.0052 0.0004 0.4995 1
Fe Fe38 1 0.1093 0.6466 0.7496 1
Fe Fe39 1 0.1101 0.6458 0.2492 1
Fe Fe40 1 0.1126 0.1500 0.2486 1
Fe Fe41 1 0.1134 0.1484 0.7481 1
Fe Fe42 1 0.2521 0.7502 0.0008 1
Fe Fe43 1 0.2531 0.2493 0.0019 1
Fe Fe44 1 0.2549 0.7504 0.5000 1
Fe Fe45 1 0.2552 0.2504 0.4992 1
Fe Fe46 1 0.3601 0.3545 0.2483 1
Fe Fe47 1 0.3620 0.3538 0.7507 1
Fe Fe48 1 0.3623 0.8519 0.7497 1
Fe Fe49 1 0.3639 0.8513 0.2516 1
Fe Fe50 1 0.5034 0.5001 0.0008 1
Fe Fe51 1 0.5052 0.9999 0.4998 1
Fe Fe52 1 0.5053 0.5002 0.4997 1
Fe Fe53 1 0.6130 0.1455 0.2490 1
Fe Fe54 1 0.6135 0.1487 0.7479 1
Fe Fe55 1 0.6143 0.6492 0.2490 1
Fe Fe56 1 0.6144 0.6455 0.7505 1
Fe Fe57 1 0.7548 0.2486 0.0002 1
Fe Fe58 1 0.7550 0.7499 0.4997 1
Fe Fe59 1 0.7555 0.2502 0.4994 1
Fe Fe60 1 0.8587 0.8518 0.2501 1
Fe Fe61 1 0.8617 0.3555 0.7506 1
Fe Fe62 1 0.8625 0.8510 0.7499 1
Fe Fe63 1 0.8636 0.3544 0.2504 1
O O64 1 0.0895 0.5250 0.3600 1
O O65 1 0.0913 0.0268 0.3588 1
O O66 1 0.1056 0.0247 0.8542 1
O O67 1 0.1060 0.5237 0.8547 1
O O68 1 0.1096 0.8581 0.0251 1
O O69 1 0.1137 0.3647 0.0238 1
O O70 1 0.1146 0.8614 0.5225 1
O O71 1 0.1160 0.3624 0.5218 1
O O72 1 0.1332 0.6351 0.9825 1
O O73 1 0.1339 0.1373 0.9794 1
O O74 1 0.1377 0.1407 0.4766 1
O O75 1 0.1380 0.6401 0.4770 1
O O76 1 0.1689 0.3204 0.7506 1
O O77 1 0.1700 0.3257 0.2442 1
O O78 1 0.1707 0.8184 0.7487 1
O O79 1 0.1719 0.8161 0.2512 1
O O80 1 0.1987 0.6373 0.6384 1
O O81 1 0.2019 0.1369 0.6378 1
O O82 1 0.2039 0.6357 0.1388 1
O O83 1 0.2047 0.1343 0.1395 1
O O84 1 0.3398 0.8646 0.3618 1
O O85 1 0.3403 0.8612 0.8615 1
O O86 1 0.3404 0.3641 0.3592 1
O O87 1 0.3433 0.3618 0.8621 1
O O88 1 0.3605 0.3671 0.0253 1
O O89 1 0.3635 0.8698 0.0214 1
O O90 1 0.3654 0.8665 0.5227 1
O O91 1 0.3658 0.3671 0.5213 1
O O92 1 0.3844 0.6315 0.9806 1
O O93 1 0.3869 0.1310 0.9785 1
O O94 1 0.3881 0.6333 0.4774 1
O O95 1 0.3883 0.1333 0.4769 1
O O96 1 0.4200 0.1822 0.2496 1
O O97 1 0.4203 0.6786 0.2502 1
O O98 1 0.4209 0.1819 0.7496 1
O O99 1 0.4220 0.6796 0.7508 1
O O100 1 0.4506 0.4751 0.6399 1
O O101 1 0.4510 0.9748 0.6399 1
O O102 1 0.4557 0.4773 0.1391 1
O O103 1 0.4668 0.9745 0.1469 1
O O104 1 0.5907 0.5256 0.3600 1
O O105 1 0.5913 0.0243 0.3600 1
O O106 1 0.5995 0.5264 0.8612 1
O O107 1 0.6043 0.0224 0.8536 1
O O108 1 0.6135 0.8599 0.0262 1
O O109 1 0.6149 0.8604 0.5229 1
O O110 1 0.6152 0.3610 0.5225 1
O O111 1 0.6156 0.3619 0.0186 1
O O112 1 0.6353 0.1350 0.9797 1
O O113 1 0.6380 0.1392 0.4770 1
O O114 1 0.6380 0.6393 0.4772 1
O O115 1 0.6389 0.6428 0.9754 1
O O116 1 0.6683 0.8252 0.2449 1
O O117 1 0.6687 0.3207 0.7510 1
O O118 1 0.6699 0.8189 0.7494 1
O O119 1 0.6716 0.3175 0.2496 1
O O120 1 0.7023 0.6351 0.6396 1
O O121 1 0.7024 0.1366 0.6380 1
O O122 1 0.7045 0.1359 0.1380 1
O O123 1 0.7211 0.6241 0.1465 1
O O124 1 0.8387 0.8619 0.3608 1
O O125 1 0.8395 0.3652 0.3615 1
O O126 1 0.8401 0.3655 0.8618 1
O O127 1 0.8577 0.8727 0.8548 1
O O128 1 0.8596 0.8615 0.0306 1
O O129 1 0.8637 0.3723 0.0189 1
O O130 1 0.8655 0.8663 0.5220 1
O O131 1 0.8657 0.3661 0.5226 1
O O132 1 0.8829 0.1269 0.9805 1
O O133 1 0.8847 0.6328 0.9744 1
O O134 1 0.8877 0.6327 0.4776 1
O O135 1 0.8887 0.1335 0.4762 1
O O136 1 0.9112 0.6726 0.7566 1
O O137 1 0.9189 0.1810 0.2504 1
O O138 1 0.9199 0.6815 0.2456 1
O O139 1 0.9217 0.1847 0.7485 1
O O140 1 0.9506 0.9737 0.6393 1
O O141 1 0.9520 0.4758 0.6395 1
O O142 1 0.9590 0.9787 0.1468 1
O O143 1 0.9676 0.4774 0.1464 1
] | 0.854 | 0.144 | 0.287 | 0.1224 |
MP | SrLaI5 | data_[Sr2La2I10]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6991]
_cell_length_b [4.6145]
_cell_length_c [15.2202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrLaI5]
_chemical_formula_sum '[Sr2 La2 I10]'
_cell_volume [610.2468]
_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 0.4527 0.2500 0.6459 1
La La1 2 0.0531 0.7500 0.8409 1
I I2 2 0.0483 0.2500 0.6855 1
I I3 2 0.1506 0.7500 0.0648 1
I I4 2 0.2988 0.7500 0.5178 1
I I5 2 0.3194 0.2500 0.2628 1
I I6 2 0.3281 0.2500 0.8792 1
] | 2.112 | 0.047 | 0.4673 | 0.0518 |
MP | CuH4C2S2N2Cl | data_[Cu8H32C16S16N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9510]
_cell_length_b [11.5671]
_cell_length_c [15.5734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH4C2S2N2Cl]
_chemical_formula_sum '[Cu8 H32 C16 S16 N16 Cl8]'
_cell_volume [1252.1466]
_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
[
Cu Cu0 8 0.1150 0.2443 0.1680 1
H H1 8 0.0215 0.0681 0.4060 1
H H2 8 0.0735 0.0806 0.2949 1
H H3 8 0.1573 0.0728 0.9186 1
H H4 8 0.1584 0.0908 0.0320 1
C C5 8 0.1583 0.2163 0.3706 1
C C6 8 0.1610 0.2393 0.9610 1
S S7 8 0.1612 0.1647 0.5429 1
S S8 8 0.2458 0.6991 0.7924 1
N N9 8 0.0798 0.1142 0.3564 1
N N10 8 0.1688 0.1260 0.9711 1
Cl Cl11 8 0.0851 0.0441 0.1609 1
] | 1.016 | 0.114 | 0.3178 | 0.1026 |
MP | K2DyAuCl6 | data_[K8Dy4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7383]
_cell_length_b [10.7383]
_cell_length_c [10.7383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2DyAuCl6]
_chemical_formula_sum '[K8 Dy4 Au4 Cl24]'
_cell_volume [1238.2561]
_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
Dy Dy1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2449 1
] | 2.184 | 0.14 | 0.4748 | 0.1198 |
MP | MgPbN2 | data_[Mg4Pb4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.1684]
_cell_length_b [7.0987]
_cell_length_c [5.7307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MgPbN2]
_chemical_formula_sum '[Mg4 Pb4 N8]'
_cell_volume [250.9324]
_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 0.0829 0.6252 0.0020 1
Pb Pb1 4 0.0884 0.1246 0.0033 1
N N2 4 0.0749 0.6172 0.3719 1
N N3 4 0.0885 0.1325 0.3927 1
] | 0.19 | 0.292 | 0.1042 | 0.2048 |
MP | LiAsO3 | data_[Li8As8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4460]
_cell_length_b [9.5717]
_cell_length_c [5.3577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiAsO3]
_chemical_formula_sum '[Li8 As8 O24]'
_cell_volume [499.1384]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1148 0.7500 1
Li Li1 4 0.0000 0.2116 0.2500 1
As As2 8 0.2089 0.4047 0.7329 1
O O3 8 0.1191 0.0853 0.1414 1
O O4 8 0.1270 0.2533 0.6273 1
O O5 8 0.1385 0.4699 0.9692 1
] | 2.941 | 0.036 | 0.5435 | 0.042 |
MP | V2Cd2O7 | data_[V4Cd4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1485]
_cell_length_b [9.2376]
_cell_length_c [5.1013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2Cd2O7]
_chemical_formula_sum '[V4 Cd4 O14]'
_cell_volume [327.5724]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2259 0.0000 0.9059 1
Cd Cd1 4 0.0000 0.3080 0.5000 1
O O2 8 0.2344 0.1549 0.7176 1
O O3 4 0.1031 0.5000 0.7897 1
O O4 2 0.0000 0.0000 0.0000 1
] | 2.56 | 0.0 | 0.511 | 0.0 |
MP | Ba2PrNbO6 | data_[Ba6Pr3Nb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.1878]
_cell_length_b [6.1878]
_cell_length_c [14.9560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2PrNbO6]
_chemical_formula_sum '[Ba6 Pr3 Nb3 O18]'
_cell_volume [495.9345]
_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 0.2508 1
Pr Pr1 3 0.0000 0.0000 0.0000 1
Nb Nb2 3 -0.0000 0.0000 0.5000 1
O O3 18 0.0293 0.5723 0.2447 1
] | 3.039 | 0.001 | 0.5513 | 0.0024 |
MP | KGdS2 | data_[K3Gd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0931]
_cell_length_b [4.0931]
_cell_length_c [22.0057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KGdS2]
_chemical_formula_sum '[K3 Gd3 S6]'
_cell_volume [319.2795]
_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 0.0000 1
Gd Gd1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2346 1
] | 1.831 | 0.0 | 0.4358 | 0.0 |
MP | Ba11(CdSb2)6 | data_[Ba22Cd12Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [34.7025]
_cell_length_b [4.9735]
_cell_length_c [13.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba11(CdSb2)6]
_chemical_formula_sum '[Ba22 Cd12 Sb24]'
_cell_volume [2180.0500]
_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 0.0179 0.0000 0.6791 1
Ba Ba1 4 0.1132 0.0000 0.5095 1
Ba Ba2 4 0.1261 0.0000 0.0194 1
Ba Ba3 4 0.1994 0.0000 0.3466 1
Ba Ba4 4 0.2194 0.5000 0.8652 1
Ba Ba5 2 0.0000 0.0000 0.0000 1
Cd Cd6 4 0.0460 0.5000 0.2403 1
Cd Cd7 4 0.0995 0.5000 0.7460 1
Cd Cd8 4 0.2184 0.0000 0.6713 1
Sb Sb9 4 0.0420 0.5000 0.5063 1
Sb Sb10 4 0.0465 0.5000 0.8798 1
Sb Sb11 4 0.0865 0.0000 0.2357 1
Sb Sb12 4 0.1470 0.0000 0.7828 1
Sb Sb13 4 0.1927 0.5000 0.5441 1
Sb Sb14 4 0.2066 0.5000 0.1432 1
] | 0.164 | 0.04 | 0.0935 | 0.0456 |
MP | Tb2SeO2 | data_[Tb4Se2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8536]
_cell_length_b [3.8536]
_cell_length_c [12.2154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tb2SeO2]
_chemical_formula_sum '[Tb4 Se2 O4]'
_cell_volume [181.4056]
_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
[
Tb Tb0 4 0.0000 0.0000 0.3438 1
Se Se1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
] | 1.823 | 0.041 | 0.4349 | 0.0465 |
MP | TlBCl2 | data_[Tl4B4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1580]
_cell_length_b [7.1580]
_cell_length_c [7.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TlBCl2]
_chemical_formula_sum '[Tl4 B4 Cl8]'
_cell_volume [366.7471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2500 0.2500 0.2500 1
B B1 4 0.0000 0.0000 0.5000 1
Cl Cl2 4 0.0000 0.0000 0.0000 1
Cl Cl3 4 0.2500 0.2500 0.7500 1
] | 0.796 | 1.562 | 0.2751 | 0.5799 |
MP | K2Cr2HgCl2O7 | data_[K8Cr8Hg4Cl8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
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 [8.3608]
_cell_length_b [10.6530]
_cell_length_c [14.9404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Cr2HgCl2O7]
_chemical_formula_sum '[K8 Cr8 Hg4 Cl8 O28]'
_cell_volume [1136.2189]
_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 0.1207 0.6552 0.8691 1
K K1 4 0.4121 0.1718 0.6610 1
Cr Cr2 4 0.0634 0.6625 0.1108 1
Cr Cr3 4 0.3410 0.1657 0.3857 1
Hg Hg4 2 0.0000 0.0000 0.0000 1
Hg Hg5 2 0.5000 0.0000 0.0000 1
Cl Cl6 4 0.0671 0.5217 0.3640 1
Cl Cl7 4 0.4333 0.0206 0.1357 1
O O8 4 0.0135 0.7466 0.0065 1
O O9 4 0.1521 0.1155 0.4007 1
O O10 4 0.1699 0.5337 0.1134 1
O O11 4 0.1925 0.7437 0.2174 1
O O12 4 0.2649 0.2425 0.7841 1
O O13 4 0.4323 0.0385 0.3710 1
O O14 4 0.4970 0.2405 0.4930 1
] | 2.576 | 0.006 | 0.5125 | 0.0101 |
MP | RbY(TeO3)2 | data_[Rb4Y4Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0044]
_cell_length_b [6.1446]
_cell_length_c [8.8139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbY(TeO3)2]
_chemical_formula_sum '[Rb4 Y4 Te8 O24]'
_cell_volume [758.4457]
_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 0.1344 0.2500 0.4940 1
Y Y1 4 0.0924 0.7500 0.2116 1
Te Te2 4 0.0763 0.7500 0.7835 1
Te Te3 4 0.1953 0.2500 0.9955 1
O O4 8 0.0083 0.5127 0.7000 1
O O5 8 0.1981 0.0127 0.1319 1
O O6 4 0.0232 0.7500 0.9798 1
O O7 4 0.1733 0.7500 0.4415 1
] | 3.175 | 0.0 | 0.5617 | 0.0 |
MP | NaTiFeO4 | data_[Na4Ti4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1250]
_cell_length_b [2.9499]
_cell_length_c [11.2276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaTiFeO4]
_chemical_formula_sum '[Na4 Ti4 Fe4 O16]'
_cell_volume [302.2255]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1057 0.2500 0.6069 1
Ti Ti1 4 0.2217 0.7500 0.3298 1
Fe Fe2 4 0.0055 0.2500 0.1123 1
O O3 4 0.1083 0.2500 0.9586 1
O O4 4 0.1162 0.7500 0.1864 1
O O5 4 0.1212 0.2500 0.4049 1
O O6 4 0.1456 0.7500 0.7671 1
] | 2.248 | 0.06 | 0.4813 | 0.0626 |
MP | MnOF | data_[Mn16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3795]
_cell_length_b [12.5378]
_cell_length_c [4.6915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn16 O16 F16]'
_cell_volume [551.7125]
_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
[
Mn Mn0 4 0.1356 0.2491 0.4778 1
Mn Mn1 4 0.3688 0.3829 0.0107 1
Mn Mn2 4 0.3719 0.1331 0.0071 1
Mn Mn3 2 0.1120 0.5000 0.4489 1
Mn Mn4 2 0.1317 0.0000 0.5600 1
O O5 4 0.0253 0.3684 0.2970 1
O O6 4 0.2282 0.1275 0.6989 1
O O7 4 0.2838 0.2573 0.1862 1
O O8 2 0.2683 0.5000 0.2046 1
O O9 2 0.4635 0.5000 0.8299 1
F F10 4 0.0302 0.1129 0.3170 1
F F11 4 0.2158 0.3830 0.6950 1
F F12 4 0.4793 0.2624 0.7870 1
F F13 2 0.2753 0.0000 0.2022 1
F F14 2 0.4714 0.0000 0.8009 1
] | 0.128 | 0.072 | 0.0776 | 0.0722 |
MP | Ba3MgSb2O9 | data_[Ba6Mg2Sb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9339]
_cell_length_b [5.9339]
_cell_length_c [14.6584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3MgSb2O9]
_chemical_formula_sum '[Ba6 Mg2 Sb4 O18]'
_cell_volume [446.9883]
_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 0.5879 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
Sb Sb3 4 0.3333 0.6667 0.1515 1
O O4 12 0.1691 0.3382 0.0837 1
O O5 6 0.0367 0.5183 0.2500 1
] | 2.649 | 0.0 | 0.519 | 0.0 |
MP | Rb2NbF6 | data_[Rb2Nb1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2981]
_cell_length_b [6.2981]
_cell_length_c [4.7662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2NbF6]
_chemical_formula_sum '[Rb2 Nb1 F6]'
_cell_volume [163.7287]
_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 2 0.3333 0.6667 0.6988 1
Nb Nb1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1591 0.3181 0.2169 1
] | 0.228 | 0.0 | 0.119 | 0.0 |
MP | Nd3NbO7 | data_[Nd12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.0164]
_cell_length_b [7.5648]
_cell_length_c [7.7461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd3NbO7]
_chemical_formula_sum '[Nd12 Nb4 O28]'
_cell_volume [645.5387]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.2261 0.2949 0.2500 1
Nd Nd1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1270 0.3113 0.5348 1
O O4 8 0.1313 0.0225 0.2500 1
O O5 4 0.0000 0.4287 0.2500 1
] | 2.646 | 0.009 | 0.5187 | 0.014 |
MP | Dy3Y5O12 | data_[Dy6Y10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2614]
_cell_length_b [9.2626]
_cell_length_c [9.2625]
_cell_angle_alpha [109.4709]
_cell_angle_beta [109.4574]
_cell_angle_gamma [109.4754]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy3Y5O12]
_chemical_formula_sum '[Dy6 Y10 O24]'
_cell_volume [611.7429]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0001 0.5002 1.0000 1
Y Y1 1 0.0001 0.0001 0.5001 1
Dy Dy2 1 0.0329 0.7501 0.7829 1
Y Y3 1 0.2173 0.4673 0.7501 1
Y Y4 1 0.2501 0.7829 0.5327 1
Dy Dy5 1 0.2501 0.2827 0.0328 1
Dy Dy6 1 0.2829 0.0328 0.2500 1
Dy Dy7 1 0.4672 0.2500 0.7171 1
Y Y8 1 0.4998 0.0000 0.0000 1
Y Y9 1 0.5002 0.4999 0.5000 1
Dy Dy10 1 0.5326 0.7501 0.2827 1
Y Y11 1 0.7174 0.9674 0.7499 1
Dy Dy12 1 0.7499 0.2172 0.4673 1
Y Y13 1 0.7501 0.7172 0.9673 1
Y Y14 1 0.7825 0.5326 0.2500 1
Y Y15 1 0.9674 0.2499 0.2174 1
O O16 1 0.0107 0.2392 0.4686 1
O O17 1 0.0319 0.7711 0.0426 1
O O18 1 0.0425 0.5315 0.2707 1
O O19 1 0.2285 0.9893 0.4574 1
O O20 1 0.2295 0.2602 0.2714 1
O O21 1 0.2398 0.2283 0.7710 1
O O22 1 0.2602 0.0311 0.9889 1
O O23 1 0.2711 0.5425 0.0318 1
O O24 1 0.2716 0.7294 0.7608 1
O O25 1 0.4578 0.7283 0.4886 1
O O26 1 0.4685 0.5107 0.7391 1
O O27 1 0.4888 0.9578 0.2287 1
O O28 1 0.5111 0.0429 0.7718 1
O O29 1 0.5307 0.4888 0.2601 1
O O30 1 0.5423 0.2713 0.5111 1
O O31 1 0.7282 0.2706 0.2399 1
O O32 1 0.7289 0.4571 0.9682 1
O O33 1 0.7391 0.9685 0.0110 1
O O34 1 0.7602 0.7717 0.2295 1
O O35 1 0.7711 0.7392 0.7282 1
O O36 1 0.7713 0.0112 0.5419 1
O O37 1 0.9573 0.4689 0.7290 1
O O38 1 0.9693 0.2294 0.9577 1
O O39 1 0.9889 0.7608 0.5318 1
] | 4.169 | 0.0 | 0.6279 | 0.0 |
MP | Na2LiMn(PO3)5 | data_[Na4Li2Mn2P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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/m]
_cell_length_a [5.2329]
_cell_length_b [13.9549]
_cell_length_c [9.1340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2LiMn(PO3)5]
_chemical_formula_sum '[Na4 Li2 Mn2 P10 O30]'
_cell_volume [644.9888]
_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 0.4106 0.5988 0.8551 1
Li Li1 2 0.4738 0.2500 0.8303 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1478 0.5780 0.1862 1
P P4 4 0.4902 0.1440 0.5115 1
P P5 2 0.0385 0.2500 0.0017 1
O O6 4 0.0040 0.5110 0.2653 1
O O7 4 0.0700 0.1602 0.8914 1
O O8 4 0.2032 0.1343 0.5057 1
O O9 4 0.2952 0.5408 0.0780 1
O O10 4 0.3559 0.6466 0.3068 1
O O11 4 0.3780 0.5780 0.5766 1
O O12 2 0.2400 0.7500 0.9787 1
O O13 2 0.2812 0.2500 0.1286 1
O O14 2 0.4441 0.7500 0.5361 1
] | 3.409 | 0.045 | 0.5788 | 0.0501 |
MP | InI3 | data_[In4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3227]
_cell_length_b [6.6507]
_cell_length_c [12.9104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InI3]
_chemical_formula_sum '[In4 I12]'
_cell_volume [844.9088]
_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
[
In In0 4 0.2012 0.0005 0.0490 1
I I1 4 0.0003 0.2229 0.8838 1
I I2 4 0.3292 0.2473 0.7105 1
I I3 4 0.3316 0.7482 0.9514 1
] | 2.283 | 0.0 | 0.4848 | 0.0 |
MP | Na4W4O15 | data_[Na4W4O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2516]
_cell_length_b [7.7518]
_cell_length_c [8.6866]
_cell_angle_alpha [111.5743]
_cell_angle_beta [96.7030]
_cell_angle_gamma [92.6183]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4W4O15]
_chemical_formula_sum '[Na4 W4 O15]'
_cell_volume [325.0971]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2527 0.7746 0.3728 1
Na Na1 2 0.3182 0.5130 0.8135 1
W W2 2 0.1874 0.2333 0.3164 1
W W3 2 0.3461 0.0348 0.8395 1
O O4 2 0.0170 0.0556 0.7485 1
O O5 2 0.1331 0.2980 0.5296 1
O O6 2 0.1452 0.7718 0.7971 1
O O7 2 0.3245 0.4475 0.3123 1
O O8 2 0.3295 0.0833 0.0764 1
O O9 2 0.4918 0.2633 0.8726 1
O O10 2 0.4981 0.0975 0.3579 1
O O11 1 0.0000 0.5000 0.0000 1
] | 0.374 | 0.086 | 0.1687 | 0.0827 |
MP | TlClO3 | data_[Tl3Cl3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.1164]
_cell_length_b [6.1164]
_cell_length_c [8.7258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlClO3]
_chemical_formula_sum '[Tl3 Cl3 O9]'
_cell_volume [282.6989]
_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
[
Tl Tl0 3 0.0000 0.0000 0.9993 1
Cl Cl1 3 0.0000 0.0000 0.5112 1
O O2 9 0.2011 0.4021 0.2432 1
] | 4.348 | 0.062 | 0.6383 | 0.0643 |
MP | Cs2RbErCl6 | data_[Cs8Rb4Er4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5283]
_cell_length_b [11.5283]
_cell_length_c [11.5283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbErCl6]
_chemical_formula_sum '[Cs8 Rb4 Er4 Cl24]'
_cell_volume [1532.1466]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Er Er2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2271 1
] | 5.067 | 0.017 | 0.6765 | 0.0232 |
MP | Er2Si2O7 | data_[Er4Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8580]
_cell_length_b [8.9977]
_cell_length_c [4.7744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2Si2O7]
_chemical_formula_sum '[Er4 Si4 O14]'
_cell_volume [288.0830]
_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
[
Er Er0 4 0.0000 0.3080 0.0000 1
Si Si1 4 0.2188 0.0000 0.4104 1
O O2 8 0.2351 0.1503 0.2190 1
O O3 4 0.1170 0.5000 0.2858 1
O O4 2 0.0000 0.0000 0.5000 1
] | 4.799 | 0.0 | 0.6629 | 0.0 |
MP | BaCuCO3F2 | data_[Ba4Cu4C4O12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
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 [Pbcm]
_cell_length_a [4.9789]
_cell_length_b [8.6141]
_cell_length_c [9.7775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BaCuCO3F2]
_chemical_formula_sum '[Ba4 Cu4 C4 O12 F8]'
_cell_volume [419.3465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2735 0.2500 0.0000 1
Cu Cu1 4 0.2445 0.5869 0.7500 1
C C2 4 0.2076 0.5835 0.2500 1
O O3 4 0.0497 0.1156 0.2500 1
O O4 4 0.2878 0.0573 0.7500 1
O O5 4 0.3796 0.6968 0.2500 1
F F6 8 0.2411 0.5853 0.5504 1
] | 0.43 | 0.01 | 0.1855 | 0.0152 |
MP | LiBi(PO3)4 | data_[Li4Bi4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
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 [7.2402]
_cell_length_b [13.2182]
_cell_length_c [12.1491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBi(PO3)4]
_chemical_formula_sum '[Li4 Bi4 P16 O48]'
_cell_volume [944.5659]
_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 0.4319 0.2181 0.9406 1
Bi Bi1 4 0.0333 0.2182 0.0215 1
P P2 4 0.0772 0.0905 0.3025 1
P P3 4 0.1637 0.6281 0.8075 1
P P4 4 0.3849 0.6151 0.2672 1
P P5 4 0.4930 0.6013 0.7387 1
O O6 4 0.0255 0.1334 0.8411 1
O O7 4 0.1440 0.1076 0.2078 1
O O8 4 0.1540 0.5216 0.8691 1
O O9 4 0.1692 0.1640 0.4180 1
O O10 4 0.1937 0.7112 0.9017 1
O O11 4 0.1950 0.5810 0.2887 1
O O12 4 0.2910 0.6896 0.1539 1
O O13 4 0.3002 0.1662 0.7128 1
O O14 4 0.3078 0.6077 0.5892 1
O O15 4 0.4067 0.6239 0.8312 1
O O16 4 0.4119 0.1465 0.0942 1
O O17 4 0.4264 0.5134 0.2135 1
] | 4.747 | 0.033 | 0.6602 | 0.0392 |
MP | NaMnPCO7 | data_[Na8Mn8P8C8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
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 [Cm]
_cell_length_a [10.4578]
_cell_length_b [12.5595]
_cell_length_c [10.2744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaMnPCO7]
_chemical_formula_sum '[Na8 Mn8 P8 C8 O56]'
_cell_volume [1187.3946]
_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 4 0.3661 0.1239 0.2341 1
Na Na1 4 0.3747 0.3559 0.7536 1
Mn Mn2 4 0.1884 0.2497 0.3428 1
Mn Mn3 2 0.0589 0.5000 0.6665 1
Mn Mn4 2 0.0643 0.0000 0.6513 1
P P5 4 0.0501 0.2513 0.5689 1
P P6 2 0.1945 0.5000 0.4302 1
P P7 2 0.2035 0.0000 0.4327 1
C C8 4 0.0300 0.2507 0.0770 1
C C9 2 0.2184 0.0000 0.9173 1
C C10 2 0.2278 0.5000 0.9328 1
O O11 4 0.0581 0.1531 0.6646 1
O O12 4 0.0774 0.3460 0.6753 1
O O13 4 0.1731 0.2482 0.1416 1
O O14 4 0.1752 0.2492 0.5268 1
O O15 4 0.1757 0.4026 0.3302 1
O O16 4 0.1901 0.0959 0.3304 1
O O17 4 0.4030 0.2438 0.4269 1
O O18 4 0.4480 0.2457 0.9429 1
O O19 4 0.4862 0.2506 0.1789 1
O O20 2 0.0680 0.5000 0.4709 1
O O21 2 0.0747 0.0000 0.8524 1
O O22 2 0.0773 0.0000 0.4721 1
O O23 2 0.0852 0.5000 0.8709 1
O O24 2 0.2642 0.0000 0.8187 1
O O25 2 0.2691 0.5000 0.8267 1
O O26 2 0.2985 0.0000 0.0536 1
O O27 2 0.3122 0.5000 0.0660 1
O O28 2 0.3423 0.5000 0.5743 1
O O29 2 0.3485 0.0000 0.5758 1
] | 0.727 | 0.023 | 0.2603 | 0.0295 |
MP | K6U4O15 | data_[K36U24O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [8.9098]
_cell_length_b [12.5019]
_cell_length_c [25.0025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [K6U4O15]
_chemical_formula_sum '[K36 U24 O90]'
_cell_volume [2785.0182]
_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
[
K K0 8 0.0088 0.2411 0.2531 1
K K1 4 0.0000 0.0000 0.1198 1
K K2 4 0.0000 0.0000 0.3706 1
K K3 4 0.0000 0.2499 0.0000 1
K K4 4 0.0000 0.2588 0.5000 1
K K5 4 0.0000 0.5000 0.1157 1
K K6 4 0.0000 0.5000 0.3794 1
K K7 4 0.2500 0.2500 0.8749 1
U U8 8 0.2428 0.0010 0.2507 1
U U9 4 0.2432 0.5000 0.5000 1
U U10 4 0.2495 0.0000 0.0000 1
U U11 4 0.2500 0.2500 0.1249 1
U U12 4 0.2500 0.2500 0.6249 1
O O13 8 0.0374 0.2483 0.1276 1
O O14 8 0.0404 0.2500 0.6252 1
O O15 8 0.2387 0.3788 0.1913 1
O O16 8 0.2388 0.3943 0.8018 1
O O17 8 0.2395 0.1052 0.4474 1
O O18 8 0.2396 0.1216 0.5608 1
O O19 8 0.2396 0.3788 0.6887 1
O O20 8 0.2399 0.3936 0.3037 1
O O21 8 0.2496 0.3746 0.0640 1
O O22 8 0.2498 0.3936 0.9458 1
O O23 4 0.0000 0.0000 0.2512 1
O O24 2 0.0000 0.0000 0.0000 1
O O25 2 0.0000 0.5000 0.0000 1
O O26 2 0.0000 0.5000 0.5000 1
] | 1.406 | 0.105 | 0.3804 | 0.0964 |
MP | Li4Ti2V3O10 | data_[Li8Ti4V6O20]
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 [P-1]
_cell_length_a [6.7263]
_cell_length_b [7.8451]
_cell_length_c [7.9479]
_cell_angle_alpha [95.9744]
_cell_angle_beta [114.5227]
_cell_angle_gamma [90.8772]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Ti2V3O10]
_chemical_formula_sum '[Li8 Ti4 V6 O20]'
_cell_volume [378.6989]
_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 0.0957 0.7036 0.7784 1
Li Li1 2 0.1887 0.4059 0.5938 1
Li Li2 2 0.2499 0.7562 0.4901 1
Li Li3 2 0.3208 0.0855 0.4043 1
Ti Ti4 2 0.1657 0.0589 0.6872 1
Ti Ti5 2 0.3484 0.4604 0.3093 1
V V6 2 0.0289 0.3480 0.9001 1
V V7 2 0.4604 0.1443 0.0966 1
V V8 1 0.0000 0.0000 0.0000 1
V V9 1 0.5000 0.5000 0.0000 1
O O10 2 0.0274 0.1592 0.4621 1
O O11 2 0.0925 0.8875 0.2384 1
O O12 2 0.0929 0.5205 0.3397 1
O O13 2 0.1854 0.2235 0.1463 1
O O14 2 0.2346 0.5590 0.0594 1
O O15 2 0.2598 0.9345 0.9264 1
O O16 2 0.3050 0.2787 0.8521 1
O O17 2 0.3979 0.6174 0.7643 1
O O18 2 0.4047 0.9714 0.6558 1
O O19 2 0.4712 0.3463 0.5328 1
] | 0.675 | 0.05 | 0.2486 | 0.0544 |
MP | Li2Cu2Si5O13 | data_[Li4Cu4Si10O26]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6129]
_cell_length_b [7.8543]
_cell_length_c [9.6643]
_cell_angle_alpha [83.0276]
_cell_angle_beta [68.7470]
_cell_angle_gamma [67.8376]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cu2Si5O13]
_chemical_formula_sum '[Li4 Cu4 Si10 O26]'
_cell_volume [498.6936]
_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 0.1537 0.4019 0.7396 1
Li Li1 2 0.2145 0.0677 0.8636 1
Cu Cu2 2 0.0474 0.1475 0.5984 1
Si Si3 2 0.1748 0.2195 0.2607 1
Si Si4 2 0.2052 0.6917 0.0516 1
Si Si5 2 0.2441 0.7559 0.7341 1
Si Si6 2 0.3116 0.4609 0.4029 1
Si Si7 2 0.3849 0.2904 0.9477 1
Cu Cu8 2 0.4404 0.8445 0.4092 1
O O9 2 0.0058 0.7743 0.1944 1
O O10 2 0.0568 0.6927 0.7470 1
O O11 2 0.1928 0.6795 0.4339 1
O O12 2 0.1939 0.8289 0.9050 1
O O13 2 0.1980 0.0553 0.3796 1
O O14 2 0.2102 0.4976 0.9990 1
O O15 2 0.2157 0.3950 0.2988 1
O O16 2 0.2760 0.9241 0.6234 1
O O17 2 0.3162 0.3230 0.5431 1
O O18 2 0.3243 0.1536 0.0877 1
O O19 2 0.3801 0.2111 0.8036 1
O O20 2 0.4043 0.6835 0.0787 1
O O21 2 0.4465 0.5723 0.6948 1
] | 0.625 | 0.082 | 0.2368 | 0.0798 |
MP | Ga2WO6 | data_[Ga8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.2295]
_cell_length_b [4.8029]
_cell_length_c [11.5184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ga2WO6]
_chemical_formula_sum '[Ga8 W4 O24]'
_cell_volume [399.0187]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.2429 0.2419 0.1183 1
Ga Ga1 2 0.0000 0.2103 0.7500 1
Ga Ga2 2 0.5000 0.2878 0.7500 1
W W3 4 0.2563 0.2664 0.3959 1
O O4 4 0.0129 0.0718 0.3707 1
O O5 4 0.1675 0.4362 0.9728 1
O O6 4 0.1876 0.4921 0.7405 1
O O7 4 0.3166 0.0037 0.2622 1
O O8 4 0.3302 0.0561 0.5211 1
O O9 4 0.4972 0.4367 0.1266 1
] | 3.001 | 0.094 | 0.5483 | 0.0886 |
MP | Cs2CuAsCl6 | data_[Cs8Cu4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2569]
_cell_length_b [10.2569]
_cell_length_c [10.2569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2CuAsCl6]
_chemical_formula_sum '[Cs8 Cu4 As4 Cl24]'
_cell_volume [1079.0808]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cu Cu1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2500 1
] | 0.865 | 0.052 | 0.2892 | 0.056 |
MP | LiVGaO4 | data_[Li4V4Ga4O16]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2721]
_cell_length_b [8.5972]
_cell_length_c [5.8836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVGaO4]
_chemical_formula_sum '[Li4 V4 Ga4 O16]'
_cell_volume [297.9712]
_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 0.1345 0.7500 1
V V1 4 0.0000 0.5000 0.0000 1
Ga Ga2 4 0.2500 0.2500 0.5000 1
O O3 8 0.0082 0.2672 0.0334 1
O O4 8 0.2209 0.4940 0.4792 1
] | 1.479 | 0.064 | 0.3907 | 0.0659 |
MP | SnH6C2S | data_[Sn12H72C24S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [10.2109]
_cell_length_b [10.2109]
_cell_length_c [18.0752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [SnH6C2S]
_chemical_formula_sum '[Sn12 H72 C24 S12]'
_cell_volume [1884.5592]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.0897 0.2330 0.0923 1
Sn Sn1 4 0.0732 0.0732 0.5000 1
H H2 8 0.0056 0.6244 0.8672 1
H H3 8 0.0079 0.8445 0.3612 1
H H4 8 0.0399 0.4520 0.8618 1
H H5 8 0.0403 0.4229 0.1944 1
H H6 8 0.0512 0.0697 0.2069 1
H H7 8 0.0648 0.1586 0.6424 1
H H8 8 0.1074 0.2942 0.5836 1
H H9 8 0.1103 0.2230 0.7972 1
H H10 8 0.1746 0.2284 0.3924 1
C C11 8 0.0466 0.4271 0.1341 1
C C12 8 0.0814 0.1370 0.8293 1
C C13 8 0.1245 0.1902 0.5952 1
S S14 8 0.1065 0.8404 0.5243 1
S S15 4 0.2372 0.7628 0.7500 1
] | 3.034 | 0.122 | 0.5509 | 0.108 |
MP | NaSm3Ti2(SbO7)2 | data_[Na2Sm6Ti4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6361]
_cell_length_b [7.4427]
_cell_length_c [7.2954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaSm3Ti2(SbO7)2]
_chemical_formula_sum '[Na2 Sm6 Ti4 Sb4 O28]'
_cell_volume [565.3954]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Sm Sm1 4 0.2500 0.2500 0.0000 1
Sm Sm2 2 0.0000 0.0000 0.5000 1
Ti Ti3 2 0.0000 0.5000 0.0000 1
Ti Ti4 2 0.0000 0.5000 0.5000 1
Sb Sb5 4 0.2500 0.2500 0.5000 1
O O6 8 0.1234 0.2996 0.5765 1
O O7 8 0.1293 0.3091 0.1787 1
O O8 4 0.0706 0.5000 0.8178 1
O O9 4 0.1300 0.0000 0.8730 1
O O10 4 0.1726 0.0000 0.4291 1
] | 2.316 | 0.004 | 0.488 | 0.0073 |
MP | LiFe(CO3)2 | data_[Li4Fe4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.5906]
_cell_length_b [10.9881]
_cell_length_c [8.3035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFe(CO3)2]
_chemical_formula_sum '[Li4 Fe4 C8 O24]'
_cell_volume [489.4990]
_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 0.3682 0.0863 0.1560 1
Fe Fe1 4 0.4627 0.3667 0.0000 1
C C2 4 0.2185 0.8338 0.2897 1
C C3 4 0.4265 0.4235 0.7052 1
O O4 4 0.1396 0.1032 0.3139 1
O O5 4 0.2309 0.4109 0.7583 1
O O6 4 0.3207 0.1265 0.6771 1
O O7 4 0.3477 0.1925 0.9425 1
O O8 4 0.4177 0.4592 0.5564 1
O O9 4 0.4781 0.3199 0.2406 1
] | 2.298 | 0.079 | 0.4863 | 0.0775 |
MP | Er2Si4CN6 | data_[Er8Si16C4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9382]
_cell_length_b [9.9388]
_cell_length_c [11.8968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er2Si4CN6]
_chemical_formula_sum '[Er8 Si16 C4 N24]'
_cell_volume [610.7212]
_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 4 0.3308 0.0663 0.5951 1
Er Er1 4 0.3411 0.0866 0.0819 1
Si Si2 4 0.0051 0.5202 0.2492 1
Si Si3 4 0.1646 0.7130 0.9204 1
Si Si4 4 0.2018 0.7054 0.6766 1
Si Si5 4 0.3231 0.2277 0.8413 1
C C6 4 0.0231 0.7084 0.2523 1
N N7 4 0.0414 0.7094 0.5092 1
N N8 4 0.0581 0.5447 0.9004 1
N N9 4 0.2442 0.5352 0.7237 1
N N10 4 0.3009 0.0530 0.8633 1
N N11 4 0.4806 0.2356 0.2532 1
N N12 4 0.4935 0.2091 0.4995 1
] | 3.279 | 0.0 | 0.5695 | 0.0 |
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 [P6_3mc]
_cell_length_a [4.3612]
_cell_length_b [4.3612]
_cell_length_c [6.6056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BaO]
_chemical_formula_sum '[Ba2 O2]'
_cell_volume [108.8039]
_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 0.3333 0.6667 0.9900 1
O O1 2 0.3333 0.6667 0.3850 1
] | 2.142 | 0.018 | 0.4704 | 0.0243 |
MP | RbEr3F10 | data_[Rb4Er12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.2121]
_cell_length_b [8.2121]
_cell_length_c [13.4105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [RbEr3F10]
_chemical_formula_sum '[Rb4 Er12 F40]'
_cell_volume [783.2272]
_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 2 0.0000 0.0000 0.4996 1
Rb Rb1 2 0.3333 0.6667 0.7586 1
Er Er2 6 0.0111 0.5056 0.0128 1
Er Er3 6 0.1743 0.3487 0.2526 1
F F4 12 0.0061 0.3411 0.3827 1
F F5 6 0.0406 0.5203 0.1870 1
F F6 6 0.1098 0.2196 0.7226 1
F F7 6 0.1842 0.3684 0.0770 1
F F8 6 0.2229 0.4459 0.5493 1
F F9 2 0.3333 0.6667 0.2992 1
F F10 2 0.3333 0.6667 0.9691 1
] | 7.281 | 0.0 | 0.7683 | 0.0 |
MP | Y2BeO4 | data_[Y8Be4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4754]
_cell_length_b [3.5631]
_cell_length_c [10.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2BeO4]
_chemical_formula_sum '[Y8 Be4 O16]'
_cell_volume [374.2361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0904 0.2500 0.6794 1
Y Y1 4 0.1174 0.2500 0.0878 1
Be Be2 4 0.1931 0.2500 0.3741 1
O O3 4 0.0134 0.2500 0.8864 1
O O4 4 0.0454 0.2500 0.3495 1
O O5 4 0.2223 0.7500 0.7459 1
O O6 4 0.2477 0.2500 0.5169 1
] | 4.095 | 0.03 | 0.6235 | 0.0364 |
MP | Fe4As3O23 | data_[Fe4As3O23]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9168]
_cell_length_b [7.9252]
_cell_length_c [7.9432]
_cell_angle_alpha [88.6647]
_cell_angle_beta [89.4264]
_cell_angle_gamma [89.6256]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe4As3O23]
_chemical_formula_sum '[Fe4 As3 O23]'
_cell_volume [498.2001]
_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 0.1310 0.1297 0.1295 1
Fe Fe1 1 0.1332 0.8683 0.8677 1
Fe Fe2 1 0.8602 0.8605 0.1426 1
Fe Fe3 1 0.8605 0.1420 0.8601 1
As As4 1 0.0002 0.0033 0.5000 1
As As5 1 0.0003 0.5000 0.0029 1
As As6 1 0.4949 0.9982 0.9986 1
O O7 1 0.1213 0.8861 0.1134 1
O O8 1 0.1219 0.1137 0.8862 1
O O9 1 0.1339 0.6272 0.8810 1
O O10 1 0.1343 0.1202 0.3692 1
O O11 1 0.1347 0.3701 0.1192 1
O O12 1 0.1352 0.8828 0.6266 1
O O13 1 0.3718 0.1249 0.1260 1
O O14 1 0.3755 0.8710 0.8716 1
O O15 1 0.3847 0.4098 0.5694 1
O O16 1 0.4046 0.5033 0.4371 1
O O17 1 0.4779 0.9701 0.5050 1
O O18 1 0.4938 0.5088 0.0038 1
O O19 1 0.5520 0.5068 0.3654 1
O O20 1 0.6168 0.8710 0.1268 1
O O21 1 0.6173 0.1275 0.8727 1
O O22 1 0.7527 0.5611 0.5821 1
O O23 1 0.8759 0.3867 0.8723 1
O O24 1 0.8764 0.8713 0.3873 1
O O25 1 0.8792 0.6153 0.1389 1
O O26 1 0.8796 0.1387 0.6157 1
O O27 1 0.8925 0.5316 0.5282 1
O O28 1 0.8928 0.1180 0.1181 1
O O29 1 0.8947 0.8822 0.8825 1
] | 0.018 | 0.72 | 0.0168 | 0.3732 |
MP | Na8Al6Si6BrClO24 | data_[Na8Al6Si6Br1Cl1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P23]
_cell_length_a [8.9890]
_cell_length_b [8.9890]
_cell_length_c [8.9890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [195]
_chemical_formula_structural [Na8Al6Si6BrClO24]
_chemical_formula_sum '[Na8 Al6 Si6 Br1 Cl1 O24]'
_cell_volume [726.3281]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1827 0.1827 0.1827 1
Na Na1 4 0.3189 0.3189 0.6811 1
Al Al2 6 0.0000 0.2500 0.5000 1
Si Si3 6 0.0000 0.5000 0.2500 1
Br Br4 1 0.0000 0.0000 0.0000 1
Cl Cl5 1 0.5000 0.5000 0.5000 1
O O6 12 0.0602 0.3598 0.6500 1
O O7 12 0.1402 0.4399 0.1500 1
] | 4.68 | 0.001 | 0.6566 | 0.0024 |
MP | K2Ga2B2O7 | data_[K6Ga6B6O21]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.6796]
_cell_length_b [8.6796]
_cell_length_c [8.8657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [K2Ga2B2O7]
_chemical_formula_sum '[K6 Ga6 B6 O21]'
_cell_volume [578.4192]
_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 0.6439 0.5000 1
K K1 3 0.0000 0.6842 0.0000 1
Ga Ga2 2 0.0000 0.0000 0.2964 1
Ga Ga3 2 0.3333 0.6667 0.2271 1
Ga Ga4 2 0.3333 0.6667 0.8169 1
B B5 6 0.0004 0.3354 0.2570 1
O O6 6 0.0714 0.2280 0.7768 1
O O7 6 0.1030 0.5185 0.7480 1
O O8 6 0.1780 0.4380 0.2981 1
O O9 2 0.3333 0.6667 0.0221 1
O O10 1 0.0000 0.0000 0.5000 1
] | 3.8 | 0.0 | 0.6052 | 0.0 |
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