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 | Sn3IF5 | data_[Sn12I4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3417]
_cell_length_b [13.1894]
_cell_length_c [13.9507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn3IF5]
_chemical_formula_sum '[Sn12 I4 F20]'
_cell_volume [760.4141]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1650 0.1102 0.1059 1
Sn Sn1 4 0.2046 0.6564 0.1310 1
Sn Sn2 4 0.2224 0.6203 0.8498 1
I I3 4 0.3904 0.1189 0.8796 1
F F4 4 0.1186 0.0086 0.6220 1
F F5 4 0.1198 0.2204 0.6049 1
F F6 4 0.3101 0.1055 0.2754 1
F F7 4 0.3239 0.6617 0.3400 1
F F8 4 0.4394 0.6200 0.0142 1
] | 2.918 | 0.005 | 0.5417 | 0.0088 |
MP | V2OF5 | data_[V2O1F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6322]
_cell_length_b [4.8988]
_cell_length_c [4.9058]
_cell_angle_alpha [61.2778]
_cell_angle_beta [89.3332]
_cell_angle_gamma [89.0542]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V2 O1 F5]'
_cell_volume [97.6117]
_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
[
V V0 1 0.5018 0.3243 0.3427 1
V V1 1 0.9801 0.6927 0.6750 1
O O2 1 0.7575 0.9828 0.6410 1
F F3 1 0.2449 0.3740 0.6369 1
F F4 1 0.2493 0.9978 0.3544 1
F F5 1 0.2514 0.6453 0.9952 1
F F6 1 0.7567 0.3496 0.0006 1
F F7 1 0.7577 0.6351 0.3600 1
] | 1.591 | 0.045 | 0.4059 | 0.0501 |
MP | LiAlS2 | data_[Li4Al4S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.5509]
_cell_length_b [7.9207]
_cell_length_c [6.2632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiAlS2]
_chemical_formula_sum '[Li4 Al4 S8]'
_cell_volume [324.9809]
_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 0.0838 0.6235 0.6182 1
Al Al1 4 0.0730 0.1263 0.6206 1
S S2 4 0.0645 0.1130 0.9852 1
S S3 4 0.0952 0.6390 0.0110 1
] | 4.106 | 0.0 | 0.6242 | 0.0 |
MP | BaY3F11 | data_[Ba4Y12F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.2704]
_cell_length_b [7.8553]
_cell_length_c [29.6811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaY3F11]
_chemical_formula_sum '[Ba4 Y12 F44]'
_cell_volume [1461.9806]
_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 0.2297 0.9060 0.2096 1
Y Y1 4 0.2350 0.9406 0.8526 1
Y Y2 4 0.2414 0.5899 0.9688 1
Y Y3 4 0.2415 0.2503 0.0863 1
F F4 4 0.0007 0.7578 0.0003 1
F F5 4 0.0155 0.4299 0.1182 1
F F6 4 0.0178 0.5839 0.4389 1
F F7 4 0.0207 0.1056 0.8910 1
F F8 4 0.0214 0.9334 0.5590 1
F F9 4 0.0446 0.3089 0.6732 1
F F10 4 0.0913 0.2335 0.3073 1
F F11 4 0.2286 0.1090 0.7939 1
F F12 4 0.2374 0.4207 0.0275 1
F F13 4 0.2407 0.1303 0.1516 1
F F14 4 0.2456 0.2462 0.4090 1
] | 6.276 | 0.089 | 0.7305 | 0.0849 |
MP | LiVBO4 | data_[Li4V4B4O16]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0879]
_cell_length_b [3.1140]
_cell_length_c [9.4150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiVBO4]
_chemical_formula_sum '[Li4 V4 B4 O16]'
_cell_volume [266.4396]
_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 0.1220 0.7500 0.0651 1
V V1 4 0.1076 0.7500 0.7091 1
B B2 4 0.1650 0.7500 0.3854 1
O O3 4 0.0113 0.7500 0.3676 1
O O4 4 0.0252 0.7500 0.8693 1
O O5 4 0.2256 0.7500 0.5155 1
O O6 4 0.2487 0.7500 0.2587 1
] | 2.563 | 0.055 | 0.5113 | 0.0585 |
MP | MnB2H17N3 | data_[Mn4B8H68N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0381]
_cell_length_b [8.4623]
_cell_length_c [9.7061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnB2H17N3]
_chemical_formula_sum '[Mn4 B8 H68 N12]'
_cell_volume [988.7601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1916 0.7500 0.4660 1
B B1 4 0.0900 0.7500 0.6885 1
B B2 4 0.1399 0.7500 0.2055 1
H H3 8 0.0640 0.6289 0.7489 1
H H4 8 0.0908 0.1548 0.0446 1
H H5 8 0.1364 0.0625 0.5217 1
H H6 8 0.1674 0.0514 0.3565 1
H H7 8 0.1965 0.6304 0.1970 1
H H8 8 0.2337 0.5663 0.9731 1
H H9 4 0.0438 0.7500 0.5729 1
H H10 4 0.0696 0.7500 0.1156 1
H H11 4 0.0808 0.2500 0.9001 1
H H12 4 0.0841 0.7500 0.3149 1
H H13 4 0.1933 0.7500 0.6744 1
N N14 8 0.1910 0.0154 0.4524 1
N N15 4 0.1227 0.2500 0.9928 1
] | 1.917 | 0.076 | 0.4458 | 0.0752 |
MP | CsTiAsO5 | data_[Cs8Ti8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.6867]
_cell_length_b [6.9575]
_cell_length_c [10.8619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsTiAsO5]
_chemical_formula_sum '[Cs8 Ti8 As8 O40]'
_cell_volume [1034.3184]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1109 0.6959 0.6161 1
Cs Cs1 4 0.1139 0.2850 0.3730 1
Ti Ti2 4 0.1295 0.0024 0.0284 1
Ti Ti3 4 0.2496 0.2632 0.7790 1
As As4 4 0.0010 0.1720 0.7834 1
As As5 4 0.1776 0.5032 0.0370 1
O O6 4 0.0141 0.9807 0.1627 1
O O7 4 0.0159 0.0386 0.9164 1
O O8 4 0.1031 0.3153 0.7609 1
O O9 4 0.1032 0.6931 0.3092 1
O O10 4 0.1099 0.7033 0.9996 1
O O11 4 0.1119 0.3013 0.0761 1
O O12 4 0.2153 0.9394 0.1638 1
O O13 4 0.2170 0.0631 0.9155 1
O O14 4 0.2447 0.9531 0.4158 1
O O15 4 0.2454 0.0479 0.6610 1
] | 3.041 | 0.0 | 0.5515 | 0.0 |
MP | BaNaPO4 | data_[Ba4Na4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7270]
_cell_length_b [5.5343]
_cell_length_c [10.2610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaNaPO4]
_chemical_formula_sum '[Ba4 Na4 P4 O16]'
_cell_volume [438.7987]
_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 0.0079 0.7500 0.1960 1
Na Na1 4 0.1683 0.2500 0.4473 1
P P2 4 0.2371 0.2500 0.0767 1
O O3 8 0.1921 0.5185 0.6437 1
O O4 4 0.0355 0.2500 0.0821 1
O O5 4 0.2000 0.7500 0.4314 1
] | 4.174 | 0.027 | 0.6282 | 0.0335 |
MP | Li3Al2CoO6 | data_[Li6Al4Co2O12]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8717]
_cell_length_b [2.8659]
_cell_length_c [5.0894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Al2CoO6]
_chemical_formula_sum '[Li6 Al4 Co2 O12]'
_cell_volume [205.1309]
_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 0.1676 0.0000 0.0001 1
Li Li1 2 0.0000 0.5000 0.0000 1
Al Al2 4 0.1676 0.5000 0.5002 1
Co Co3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0847 0.5000 0.7256 1
O O5 4 0.0907 0.0000 0.2785 1
O O6 4 0.2455 0.0000 0.7112 1
] | 0.83 | 0.033 | 0.2822 | 0.0392 |
MP | KNbF6 | data_[K2Nb2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.3531]
_cell_length_b [5.3531]
_cell_length_c [10.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [KNbF6]
_chemical_formula_sum '[K2 Nb2 F12]'
_cell_volume [288.2900]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.5000 0.5000 0.0000 1
Nb Nb1 2 0.0000 0.0000 0.2500 1
F F2 8 0.1714 0.1917 0.3858 1
F F3 4 0.2577 0.2577 0.7500 1
] | 5.116 | 0.001 | 0.6789 | 0.0024 |
MP | Li6MnV3(PO4)6 | data_[Li6Mn1V3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3759]
_cell_length_b [8.5952]
_cell_length_c [8.6685]
_cell_angle_alpha [94.3474]
_cell_angle_beta [106.0107]
_cell_angle_gamma [105.9575]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6MnV3(PO4)6]
_chemical_formula_sum '[Li6 Mn1 V3 P6 O24]'
_cell_volume [433.0802]
_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 0.2473 0.2877 0.7099 1
Li Li1 1 0.2516 0.9950 0.0043 1
Li Li2 1 0.5009 0.4994 0.5004 1
Li Li3 1 0.7476 0.0082 0.9972 1
Li Li4 1 0.7515 0.7153 0.2902 1
Li Li5 1 0.9982 0.4975 0.4998 1
Mn Mn6 1 0.6341 0.0598 0.3738 1
V V7 1 0.1392 0.3810 0.0565 1
V V8 1 0.3588 0.9419 0.6214 1
V V9 1 0.8628 0.6212 0.9433 1
P P10 1 0.1360 0.1384 0.3397 1
P P11 1 0.2506 0.7142 0.2874 1
P P12 1 0.3647 0.6612 0.8617 1
P P13 1 0.6341 0.3395 0.1324 1
P P14 1 0.7488 0.2850 0.7141 1
P P15 1 0.8633 0.8596 0.6640 1
O O16 1 0.0345 0.7425 0.1721 1
O O17 1 0.0884 0.9862 0.6583 1
O O18 1 0.1125 0.1605 0.1582 1
O O19 1 0.1775 0.6025 0.9512 1
O O20 1 0.2040 0.2970 0.4575 1
O O21 1 0.2313 0.7356 0.4618 1
O O22 1 0.2668 0.5370 0.2623 1
O O23 1 0.2946 0.5430 0.7043 1
O O24 1 0.3255 0.0488 0.4012 1
O O25 1 0.3934 0.8449 0.8416 1
O O26 1 0.4065 0.3465 0.0106 1
O O27 1 0.4729 0.8278 0.2626 1
O O28 1 0.5308 0.1721 0.7410 1
O O29 1 0.5943 0.6612 0.9860 1
O O30 1 0.6024 0.1538 0.1420 1
O O31 1 0.6721 0.9452 0.6152 1
O O32 1 0.7032 0.4521 0.2935 1
O O33 1 0.7323 0.4622 0.7378 1
O O34 1 0.7711 0.2625 0.5392 1
O O35 1 0.7946 0.7020 0.5449 1
O O36 1 0.8251 0.4025 0.0475 1
O O37 1 0.9052 0.0125 0.3363 1
O O38 1 0.9062 0.8389 0.8484 1
O O39 1 0.9655 0.2577 0.8305 1
] | 0.279 | 0.054 | 0.1375 | 0.0577 |
MP | Rb9Fe7(PO4)10 | data_[Rb18Fe14P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6820]
_cell_length_b [16.7797]
_cell_length_c [10.0355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb9Fe7(PO4)10]
_chemical_formula_sum '[Rb18 Fe14 P20 O80]'
_cell_volume [2157.4556]
_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 4 0.0448 0.5912 0.6552 1
Rb Rb1 4 0.2197 0.1831 0.7383 1
Rb Rb2 4 0.2934 0.5723 0.0809 1
Rb Rb3 4 0.3571 0.7166 0.4663 1
Rb Rb4 2 0.5000 0.0000 0.0000 1
Fe Fe5 4 0.0562 0.6888 0.3077 1
Fe Fe6 4 0.2801 0.0569 0.1405 1
Fe Fe7 4 0.4113 0.1320 0.5121 1
Fe Fe8 2 0.0000 0.0000 0.5000 1
P P9 4 0.0662 0.6988 0.0010 1
P P10 4 0.1540 0.0971 0.3560 1
P P11 4 0.1817 0.5279 0.3416 1
P P12 4 0.4277 0.5431 0.8183 1
P P13 4 0.4394 0.2034 0.2207 1
O O14 4 0.0129 0.2309 0.0544 1
O O15 4 0.0146 0.6173 0.9551 1
O O16 4 0.0836 0.1724 0.3293 1
O O17 4 0.1017 0.0245 0.3974 1
O O18 4 0.1151 0.5907 0.3929 1
O O19 4 0.1189 0.5015 0.1878 1
O O20 4 0.1229 0.7048 0.1644 1
O O21 4 0.1441 0.7162 0.9199 1
O O22 4 0.1701 0.0747 0.2135 1
O O23 4 0.1892 0.0466 0.9408 1
O O24 4 0.2583 0.1171 0.4750 1
O O25 4 0.2885 0.5596 0.3556 1
O O26 4 0.3483 0.5500 0.6620 1
O O27 4 0.3613 0.1428 0.1135 1
O O28 4 0.3906 0.0385 0.3614 1
O O29 4 0.4110 0.2065 0.3598 1
O O30 4 0.4117 0.2127 0.6530 1
O O31 4 0.4232 0.6137 0.9152 1
O O32 4 0.4481 0.6804 0.2511 1
O O33 4 0.4572 0.0427 0.6744 1
] | 2.426 | 0.0 | 0.4986 | 0.0 |
MP | Li3FeNi2(PO4)3 | data_[Li12Fe4Ni8P12O48]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [11.2739]
_cell_length_b [5.9731]
_cell_length_c [13.9583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3FeNi2(PO4)3]
_chemical_formula_sum '[Li12 Fe4 Ni8 P12 O48]'
_cell_volume [868.9244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1666 0.2494 0.6665 1
Li Li1 2 0.3328 0.2497 0.3335 1
Li Li2 2 0.5003 0.2498 0.0003 1
Li Li3 2 0.6661 0.2496 0.6664 1
Li Li4 2 0.8336 0.2497 0.3333 1
Li Li5 2 0.9996 0.2498 0.0001 1
Fe Fe6 1 0.3062 0.0000 0.0843 1
Fe Fe7 1 0.4894 0.0000 0.7677 1
Fe Fe8 1 0.6396 0.0000 0.4176 1
Fe Fe9 1 0.9728 0.0000 0.7508 1
Ni Ni10 1 0.0223 0.5000 0.2473 1
Ni Ni11 1 0.1547 0.0000 0.4310 1
Ni Ni12 1 0.1788 0.5000 0.9024 1
Ni Ni13 1 0.3553 0.5000 0.5795 1
Ni Ni14 1 0.5127 0.5000 0.2358 1
Ni Ni15 1 0.6896 0.5000 0.9142 1
Ni Ni16 1 0.8214 0.0000 0.0977 1
Ni Ni17 1 0.8459 0.5000 0.5689 1
P P18 1 0.0901 0.5000 0.4960 1
P P19 1 0.1306 0.0000 0.2264 1
P P20 1 0.2015 0.5000 0.1083 1
P P21 1 0.2429 0.0000 0.8369 1
P P22 1 0.4230 0.5000 0.8297 1
P P23 1 0.4638 0.0000 0.5590 1
P P24 1 0.5348 0.5000 0.4415 1
P P25 1 0.5777 0.0000 0.1702 1
P P26 1 0.7568 0.5000 0.1626 1
P P27 1 0.7985 0.0000 0.8931 1
P P28 1 0.8679 0.5000 0.7747 1
P P29 1 0.9109 0.0000 0.5035 1
O O30 2 0.1296 0.2070 0.2961 1
O O31 2 0.1510 0.2083 0.8158 1
O O32 2 0.1843 0.2938 0.5189 1
O O33 2 0.2025 0.2960 0.0372 1
O O34 2 0.4627 0.2085 0.6275 1
O O35 2 0.4849 0.2076 0.1484 1
O O36 2 0.5182 0.2960 0.8526 1
O O37 2 0.5358 0.2960 0.3704 1
O O38 2 0.7965 0.2068 0.9629 1
O O39 2 0.8183 0.2076 0.4818 1
O O40 2 0.8511 0.2938 0.1855 1
O O41 2 0.8691 0.2960 0.7038 1
O O42 1 0.0167 0.0000 0.6124 1
O O43 1 0.0198 0.0000 0.1193 1
O O44 1 0.0354 0.5000 0.5829 1
O O45 1 0.0675 0.5000 0.1159 1
O O46 1 0.2650 0.0000 0.2200 1
O O47 1 0.2947 0.0000 0.7485 1
O O48 1 0.3136 0.5000 0.2141 1
O O49 1 0.3191 0.5000 0.7197 1
O O50 1 0.3501 0.0000 0.9454 1
O O51 1 0.3528 0.0000 0.4519 1
O O52 1 0.3685 0.5000 0.9166 1
O O53 1 0.4007 0.5000 0.4488 1
O O54 1 0.5988 0.0000 0.5532 1
O O55 1 0.6314 0.0000 0.0824 1
O O56 1 0.6470 0.5000 0.5474 1
O O57 1 0.6522 0.5000 0.0527 1
O O58 1 0.6835 0.0000 0.2790 1
O O59 1 0.6899 0.0000 0.7858 1
O O60 1 0.7021 0.5000 0.2495 1
O O61 1 0.7342 0.5000 0.7826 1
O O62 1 0.9335 0.0000 0.8877 1
O O63 1 0.9648 0.0000 0.4159 1
O O64 1 0.9802 0.5000 0.8809 1
O O65 1 0.9855 0.5000 0.3861 1
] | 3.484 | 0.004 | 0.5841 | 0.0073 |
MP | Na5Mn7O15 | data_[Na5Mn7O15]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2658]
_cell_length_b [6.3575]
_cell_length_c [10.0390]
_cell_angle_alpha [89.6876]
_cell_angle_beta [76.8568]
_cell_angle_gamma [60.7146]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5Mn7O15]
_chemical_formula_sum '[Na5 Mn7 O15]'
_cell_volume [337.0150]
_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 0.0078 0.2470 0.2553 1
Na Na1 1 0.1061 0.2032 0.5675 1
Na Na2 1 0.1286 0.6781 0.0753 1
Na Na3 1 0.8744 0.8156 0.4274 1
Na Na4 1 0.9023 0.2938 0.9227 1
Mn Mn5 1 0.4836 0.5126 0.5017 1
Mn Mn6 1 0.4998 0.7495 0.7514 1
Mn Mn7 1 0.5003 0.2486 0.7522 1
Mn Mn8 1 0.5118 0.9850 0.0032 1
Mn Mn9 1 0.5279 0.7076 0.2382 1
Mn Mn10 1 0.5314 0.2463 0.2380 1
Mn Mn11 1 0.9991 0.7492 0.7519 1
O O12 1 0.2581 0.6566 0.8518 1
O O13 1 0.2651 0.4144 0.6342 1
O O14 1 0.2897 0.8252 0.6184 1
O O15 1 0.3062 0.6039 0.3521 1
O O16 1 0.3065 0.8845 0.1313 1
O O17 1 0.3262 0.0791 0.8580 1
O O18 1 0.3267 0.2928 0.1166 1
O O19 1 0.6705 0.1982 0.3930 1
O O20 1 0.6762 0.4169 0.6456 1
O O21 1 0.6870 0.6189 0.3838 1
O O22 1 0.6917 0.8910 0.1570 1
O O23 1 0.7038 0.6775 0.8841 1
O O24 1 0.7148 0.4102 0.1405 1
O O25 1 0.7317 0.0813 0.8708 1
O O26 1 0.7418 0.8412 0.6509 1
] | 0.433 | 0.088 | 0.1863 | 0.0842 |
MP | KRbO | data_[K8Rb8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [11.9634]
_cell_length_b [11.9634]
_cell_length_c [5.7503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [KRbO]
_chemical_formula_sum '[K8 Rb8 O8]'
_cell_volume [823.0055]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.3543 0.5000 1
K K1 8 0.1648 0.1648 0.0000 1
O O2 8 0.0000 0.3000 0.0000 1
] | 0.015 | 0.092 | 0.0146 | 0.0871 |
MP | Tl2NiH12(SO7)2 | data_[Tl4Ni2H24S4O28]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2664]
_cell_length_b [12.4930]
_cell_length_c [9.1812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2NiH12(SO7)2]
_chemical_formula_sum '[Tl4 Ni2 H24 S4 O28]'
_cell_volume [691.3720]
_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 0.3497 0.6463 0.1284 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0008 0.6844 0.3602 1
H H3 4 0.0648 0.0959 0.2698 1
H H4 4 0.0806 0.6276 0.7407 1
H H5 4 0.3134 0.5937 0.7092 1
H H6 4 0.3263 0.1419 0.0317 1
H H7 4 0.3421 0.0556 0.9095 1
S S8 4 0.2646 0.1384 0.5944 1
O O9 4 0.0321 0.6099 0.3344 1
O O10 4 0.0524 0.1775 0.6228 1
O O11 4 0.1562 0.6122 0.6608 1
O O12 4 0.2163 0.0728 0.4542 1
O O13 4 0.3049 0.0641 0.0067 1
O O14 4 0.3901 0.0707 0.7251 1
O O15 4 0.4062 0.2324 0.5813 1
] | 4.653 | 0.0 | 0.6552 | 0.0 |
MP | Gd3NbS3O4 | data_[Gd12Nb4S12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.6762]
_cell_length_b [14.3444]
_cell_length_c [7.6388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Gd3NbS3O4]
_chemical_formula_sum '[Gd12 Nb4 S12 O16]'
_cell_volume [731.5476]
_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 0.2166 0.3434 0.0055 1
Gd Gd1 4 0.2242 0.5814 0.2498 1
Gd Gd2 4 0.2259 0.3349 0.4951 1
Nb Nb3 4 0.1842 0.5723 0.7617 1
S S4 4 0.0022 0.2265 0.7568 1
S S5 4 0.0248 0.0060 0.4755 1
S S6 4 0.0457 0.2024 0.2427 1
O O7 4 0.1180 0.6329 0.9795 1
O O8 4 0.1245 0.6152 0.5271 1
O O9 4 0.1349 0.4274 0.2589 1
O O10 4 0.1438 0.4367 0.7438 1
] | 0.147 | 0.049 | 0.0861 | 0.0535 |
MP | NaMgAl3Si3O16 | data_[Na4Mg4Al12Si12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.1368]
_cell_length_b [12.7593]
_cell_length_c [8.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaMgAl3Si3O16]
_chemical_formula_sum '[Na4 Mg4 Al12 Si12 O64]'
_cell_volume [1502.3997]
_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 0.4575 0.2470 0.6860 1
Mg Mg1 4 0.0121 0.2510 0.7054 1
Al Al2 4 0.0022 0.0039 0.2303 1
Al Al3 4 0.1310 0.3826 0.9839 1
Al Al4 4 0.3702 0.1172 0.9878 1
Si Si5 4 0.0032 0.4983 0.2361 1
Si Si6 4 0.1264 0.1229 0.9767 1
Si Si7 4 0.3744 0.3759 0.9843 1
O O8 4 0.0416 0.4051 0.1244 1
O O9 4 0.0457 0.1038 0.1113 1
O O10 4 0.0647 0.2521 0.4868 1
O O11 4 0.0993 0.4561 0.8284 1
O O12 4 0.1005 0.0530 0.8317 1
O O13 4 0.1065 0.2484 0.9141 1
O O14 4 0.2427 0.1111 0.0327 1
O O15 4 0.2461 0.2946 0.6286 1
O O16 4 0.2583 0.3917 0.0337 1
O O17 4 0.2603 0.1990 0.6275 1
O O18 4 0.3947 0.2508 0.9402 1
O O19 4 0.4075 0.4429 0.8408 1
O O20 4 0.4111 0.0469 0.8353 1
O O21 4 0.4342 0.2471 0.4063 1
O O22 4 0.4527 0.3924 0.1301 1
O O23 4 0.4567 0.1021 0.1423 1
] | 0.265 | 0.486 | 0.1326 | 0.2903 |
MP | K2AgAsCl6 | data_[K8Ag4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
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 [10.3982]
_cell_length_b [10.3982]
_cell_length_c [10.3982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AgAsCl6]
_chemical_formula_sum '[K8 Ag4 As4 Cl24]'
_cell_volume [1124.2664]
_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
Ag Ag1 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 0.2415 1
] | 1.519 | 0.014 | 0.3962 | 0.0199 |
MP | TlPb2Br5 | data_[Tl4Pb8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4051]
_cell_length_b [8.5483]
_cell_length_c [13.3973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlPb2Br5]
_chemical_formula_sum '[Tl4 Pb8 Br20]'
_cell_volume [1077.1082]
_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 0.4927 0.5190 0.8238 1
Pb Pb1 4 0.0045 0.5142 0.8198 1
Pb Pb2 4 0.2499 0.5749 0.5065 1
Br Br3 4 0.0436 0.1639 0.8993 1
Br Br4 4 0.2194 0.5430 0.0018 1
Br Br5 4 0.2198 0.1516 0.1856 1
Br Br6 4 0.2263 0.6908 0.2822 1
Br Br7 4 0.4602 0.1642 0.9120 1
] | 2.951 | 0.007 | 0.5443 | 0.0115 |
MP | Tl2TeO3 | data_[Tl16Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pban]
_cell_length_a [11.4730]
_cell_length_b [17.0739]
_cell_length_c [5.4409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [50]
_chemical_formula_structural [Tl2TeO3]
_chemical_formula_sum '[Tl16 Te8 O24]'
_cell_volume [1065.8042]
_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
[
Tl Tl0 8 0.1158 0.2491 0.7527 1
Tl Tl1 8 0.1335 0.0794 0.2513 1
Te Te2 8 0.1404 0.4112 0.2310 1
O O3 8 0.1466 0.4031 0.8820 1
O O4 8 0.1480 0.3031 0.3108 1
O O5 8 0.1999 0.0632 0.7155 1
] | 1.941 | 0.0 | 0.4486 | 0.0 |
MP | NaMgF3 | data_[Na1Mg1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9508]
_cell_length_b [3.9508]
_cell_length_c [3.9508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaMgF3]
_chemical_formula_sum '[Na1 Mg1 F3]'
_cell_volume [61.6692]
_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 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.5000 0.5000 1
] | 5.926 | 0.042 | 0.7159 | 0.0474 |
MP | CsYSeCl2O3 | data_[Cs4Y4Se4Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
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 [6.7168]
_cell_length_b [7.0825]
_cell_length_c [18.1781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsYSeCl2O3]
_chemical_formula_sum '[Cs4 Y4 Se4 Cl8 O12]'
_cell_volume [841.9317]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2437 0.7074 0.5549 1
Y Y1 4 0.1402 0.1742 0.7577 1
Se Se2 4 0.3616 0.6789 0.7927 1
Cl Cl3 4 0.1262 0.1843 0.6103 1
Cl Cl4 4 0.2320 0.1546 0.9084 1
O O5 4 0.1773 0.6508 0.2561 1
O O6 4 0.1826 0.0012 0.2652 1
O O7 4 0.4933 0.1702 0.7725 1
] | 4.401 | 0.0 | 0.6413 | 0.0 |
MP | Ba2UPbO6 | data_[Ba8U4Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0449]
_cell_length_b [9.0449]
_cell_length_c [9.0449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2UPbO6]
_chemical_formula_sum '[Ba8 U4 Pb4 O24]'
_cell_volume [739.9623]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
U U1 4 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2307 1
] | 1.195 | 0.028 | 0.3483 | 0.0345 |
MP | USbO5 | data_[U4Sb4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8608]
_cell_length_b [6.5883]
_cell_length_c [7.6216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [USbO5]
_chemical_formula_sum '[U4 Sb4 O20]'
_cell_volume [402.1342]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.4701 0.2500 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0074 0.3002 0.9669 1
O O3 8 0.2496 0.4806 0.3706 1
O O4 4 0.0000 0.0897 0.2500 1
] | 0.137 | 0.045 | 0.0817 | 0.0501 |
MP | Sm3CuSiSe7 | data_[Sm6Cu2Si2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.5470]
_cell_length_b [10.5470]
_cell_length_c [6.0364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Sm3CuSiSe7]
_chemical_formula_sum '[Sm6 Cu2 Si2 Se14]'
_cell_volume [581.5191]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 6 0.1271 0.3550 0.7415 1
Cu Cu1 2 0.0000 0.0000 0.2228 1
Si Si2 2 0.3333 0.6667 0.3295 1
Se Se3 6 0.0921 0.2574 0.2266 1
Se Se4 6 0.1044 0.5836 0.4816 1
Se Se5 2 0.3333 0.6667 0.9538 1
] | 1.437 | 0.0 | 0.3848 | 0.0 |
MP | NaPrPCO7 | data_[Na2Pr2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
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]
_cell_length_a [5.3637]
_cell_length_b [7.2085]
_cell_length_c [9.7963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaPrPCO7]
_chemical_formula_sum '[Na2 Pr2 P2 C2 O14]'
_cell_volume [378.7378]
_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 0.2304 0.5333 0.7715 1
Pr Pr1 2 0.2197 0.7222 0.3718 1
P P2 2 0.2832 0.2301 0.4162 1
C C3 2 0.2768 0.7764 0.0695 1
O O4 2 0.0543 0.7848 0.1179 1
O O5 2 0.1570 0.0563 0.3541 1
O O6 2 0.2051 0.2508 0.5699 1
O O7 2 0.2125 0.4069 0.3367 1
O O8 2 0.3090 0.7425 0.9441 1
O O9 2 0.4283 0.7016 0.5800 1
O O10 2 0.4611 0.7971 0.1543 1
] | 0.161 | 0.1 | 0.0922 | 0.0929 |
MP | TiNb2Zn(PbO3)4 | data_[Ti1Nb2Zn1Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0184]
_cell_length_b [4.1207]
_cell_length_c [16.7723]
_cell_angle_alpha [89.5368]
_cell_angle_beta [89.7795]
_cell_angle_gamma [89.7250]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiNb2Zn(PbO3)4]
_chemical_formula_sum '[Ti1 Nb2 Zn1 Pb4 O12]'
_cell_volume [277.7108]
_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
[
Ti Ti0 1 0.5167 0.5547 0.1293 1
Nb Nb1 1 0.4856 0.5540 0.3774 1
Nb Nb2 1 0.5046 0.4839 0.8816 1
Zn Zn3 1 0.4955 0.5046 0.6267 1
Pb Pb4 1 0.0035 0.0390 0.5323 1
Pb Pb5 1 0.0408 0.0768 0.0166 1
Pb Pb6 1 0.9536 0.9445 0.7296 1
Pb Pb7 1 0.9864 0.1061 0.2477 1
O O8 1 0.0043 0.5146 0.8922 1
O O9 1 0.4934 0.0107 0.3683 1
O O10 1 0.4938 0.4925 0.0122 1
O O11 1 0.4939 0.5044 0.4887 1
O O12 1 0.4992 0.4822 0.2465 1
O O13 1 0.5019 0.9936 0.1281 1
O O14 1 0.5021 0.0185 0.8894 1
O O15 1 0.5157 0.0093 0.6269 1
O O16 1 0.5173 0.5321 0.7687 1
O O17 1 0.9928 0.5015 0.3642 1
O O18 1 0.9992 0.4865 0.1293 1
O O19 1 0.9996 0.5219 0.6271 1
] | 0.609 | 0.053 | 0.233 | 0.0569 |
MP | Er2Mn2O7 | data_[Er16Mn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
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 [9.9818]
_cell_length_b [9.9818]
_cell_length_c [9.9818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Er2Mn2O7]
_chemical_formula_sum '[Er16 Mn16 O56]'
_cell_volume [994.5488]
_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
[
Er Er0 16 0.1250 0.1250 0.1250 1
Mn Mn1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2933 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.168 | 0.0 | 0.3439 | 0.0 |
MP | Nd2Si2O7 | data_[Nd16Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [6.8220]
_cell_length_b [6.8220]
_cell_length_c [24.8484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [Nd2Si2O7]
_chemical_formula_sum '[Nd16 Si16 O56]'
_cell_volume [1156.4528]
_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
[
Nd Nd0 4 0.0225 0.3344 0.0053 1
Nd Nd1 4 0.1550 0.4150 0.6511 1
Nd Nd2 4 0.2123 0.7195 0.9016 1
Nd Nd3 4 0.2547 0.6352 0.2639 1
Si Si4 4 0.1060 0.8108 0.0395 1
Si Si5 4 0.1279 0.2306 0.8839 1
Si Si6 4 0.2180 0.4807 0.7829 1
Si Si7 4 0.2549 0.3576 0.3884 1
O O8 4 0.0113 0.9761 0.2658 1
O O9 4 0.0454 0.7350 0.6151 1
O O10 4 0.0515 0.5058 0.7366 1
O O11 4 0.0534 0.3604 0.5586 1
O O12 4 0.0707 0.8289 0.4153 1
O O13 4 0.0815 0.3771 0.8319 1
O O14 4 0.1016 0.3924 0.4387 1
O O15 4 0.1184 0.2237 0.3461 1
O O16 4 0.2260 0.5654 0.1635 1
O O17 4 0.2645 0.7064 0.9991 1
O O18 4 0.2668 0.3643 0.9245 1
O O19 4 0.2983 0.6847 0.8079 1
O O20 4 0.3343 0.6137 0.5095 1
O O21 4 0.3363 0.5491 0.3566 1
] | 5.017 | 0.0 | 0.674 | 0.0 |
MP | BeCrO4 | data_[Be8Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8623]
_cell_length_b [9.3460]
_cell_length_c [5.7209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BeCrO4]
_chemical_formula_sum '[Be8 Cr8 O32]'
_cell_volume [557.5321]
_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
[
Be Be0 4 0.0000 0.2487 0.5000 1
Be Be1 4 0.1135 0.0000 0.7933 1
Cr Cr2 4 0.0000 0.2384 0.0000 1
Cr Cr3 4 0.2203 0.5000 0.6132 1
O O4 8 0.0222 0.1468 0.7416 1
O O5 8 0.1215 0.3397 0.0944 1
O O6 8 0.1272 0.3562 0.5637 1
O O7 4 0.1846 0.0000 0.0960 1
O O8 4 0.1914 0.0000 0.5831 1
] | 2.113 | 0.078 | 0.4674 | 0.0768 |
MP | NaMoO3F | data_[Na2Mo2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6578]
_cell_length_b [3.7608]
_cell_length_c [7.3129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaMoO3F]
_chemical_formula_sum '[Na2 Mo2 O6 F2]'
_cell_volume [172.1601]
_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 0.0887 0.7500 0.7049 1
Mo Mo1 2 0.3969 0.7500 0.2860 1
O O2 2 0.2093 0.7500 0.0548 1
O O3 2 0.3621 0.2500 0.7603 1
O O4 2 0.4107 0.2500 0.3725 1
F F5 2 0.1359 0.7500 0.4003 1
] | 3.226 | 0.0 | 0.5655 | 0.0 |
MP | NiSO9 | data_[Ni1S1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4838]
_cell_length_b [4.7553]
_cell_length_c [7.2438]
_cell_angle_alpha [105.2258]
_cell_angle_beta [92.7213]
_cell_angle_gamma [91.8925]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiSO9]
_chemical_formula_sum '[Ni1 S1 O9]'
_cell_volume [148.6980]
_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
[
Ni Ni0 1 0.1813 0.4012 0.9894 1
S S1 1 0.7008 0.8442 0.9421 1
O O2 1 0.0664 0.8814 0.3710 1
O O3 1 0.3127 0.3257 0.2870 1
O O4 1 0.4087 0.1840 0.7853 1
O O5 1 0.4776 0.8816 0.7678 1
O O6 1 0.5082 0.7410 0.0740 1
O O7 1 0.5191 0.4272 0.4071 1
O O8 1 0.8450 0.1302 0.0394 1
O O9 1 0.8763 0.9493 0.4890 1
O O10 1 0.9080 0.6262 0.8481 1
] | 0.457 | 0.372 | 0.1932 | 0.2424 |
MP | LiFeF4 | data_[Li4Fe4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9766]
_cell_length_b [8.2726]
_cell_length_c [6.3138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li4 Fe4 F16]'
_cell_volume [312.1651]
_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 0.3632 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.2248 0.0185 1
F F3 8 0.2186 0.0126 0.7500 1
] | 3.165 | 0.07 | 0.561 | 0.0706 |
MP | SrTa2Bi2O9 | data_[Sr2Ta4Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9366]
_cell_length_b [3.9366]
_cell_length_c [25.1702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrTa2Bi2O9]
_chemical_formula_sum '[Sr2 Ta4 Bi4 O18]'
_cell_volume [390.0641]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ta Ta1 4 0.0000 0.0000 0.4150 1
Bi Bi2 4 0.0000 0.0000 0.2005 1
O O3 8 0.0000 0.5000 0.0764 1
O O4 4 0.0000 0.0000 0.3393 1
O O5 4 0.0000 0.5000 0.2500 1
O O6 2 0.0000 0.0000 0.5000 1
] | 2.012 | 0.024 | 0.4565 | 0.0305 |
MP | MnCrO4 | data_[Mn8Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2297]
_cell_length_b [9.4609]
_cell_length_c [6.9607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnCrO4]
_chemical_formula_sum '[Mn8 Cr8 O32]'
_cell_volume [653.6599]
_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
[
Mn Mn0 4 0.0000 0.1850 0.5000 1
Mn Mn1 4 0.2075 0.0000 0.8680 1
Cr Cr2 4 0.0000 0.2549 0.0000 1
Cr Cr3 4 0.2261 0.5000 0.5892 1
O O4 8 0.0445 0.1569 0.8189 1
O O5 8 0.1318 0.3514 0.1040 1
O O6 8 0.1384 0.3545 0.5240 1
O O7 4 0.1439 0.0000 0.5370 1
O O8 4 0.2105 0.0000 0.1698 1
] | 1.38 | 0.079 | 0.3766 | 0.0775 |
MP | Rb4WO5 | data_[Rb24W6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [6.6504]
_cell_length_b [10.8492]
_cell_length_c [17.9481]
_cell_angle_alpha [94.2847]
_cell_angle_beta [92.3810]
_cell_angle_gamma [96.4622]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4WO5]
_chemical_formula_sum '[Rb24 W6 O30]'
_cell_volume [1281.5405]
_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
[
Rb Rb0 2 0.0089 0.5117 0.1802 1
Rb Rb1 2 0.0570 0.0799 0.4163 1
Rb Rb2 2 0.0753 0.6920 0.0040 1
Rb Rb3 2 0.0754 0.8513 0.2187 1
Rb Rb4 2 0.2315 0.0379 0.0583 1
Rb Rb5 2 0.2441 0.4544 0.4285 1
Rb Rb6 2 0.2673 0.9042 0.8527 1
Rb Rb7 2 0.2779 0.6144 0.6541 1
Rb Rb8 2 0.4349 0.4103 0.0944 1
Rb Rb9 2 0.4466 0.9992 0.6802 1
Rb Rb10 2 0.4504 0.6621 0.2895 1
Rb Rb11 2 0.4586 0.7975 0.4955 1
W W12 2 0.0637 0.2744 0.5927 1
W W13 2 0.2183 0.2345 0.2491 1
W W14 2 0.4003 0.2427 0.9031 1
O O15 2 0.0387 0.8051 0.7131 1
O O16 2 0.0391 0.3767 0.6809 1
O O17 2 0.0651 0.6847 0.4956 1
O O18 2 0.0924 0.2585 0.1510 1
O O19 2 0.1501 0.1398 0.9239 1
O O20 2 0.1744 0.8342 0.3822 1
O O21 2 0.2097 0.1346 0.5838 1
O O22 2 0.2779 0.3888 0.9254 1
O O23 2 0.3133 0.3789 0.5734 1
O O24 2 0.3398 0.0999 0.2069 1
O O25 2 0.3470 0.3997 0.2526 1
O O26 2 0.3502 0.6617 0.1228 1
O O27 2 0.3542 0.2182 0.3460 1
O O28 2 0.3752 0.1625 0.8056 1
O O29 2 0.4639 0.8182 0.0154 1
] | 2.924 | 0.0 | 0.5422 | 0.0 |
MP | Cs2RbPrCl6 | data_[Cs8Rb4Pr4Cl24]
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
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8024]
_cell_length_b [11.8024]
_cell_length_c [11.8024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbPrCl6]
_chemical_formula_sum '[Cs8 Rb4 Pr4 Cl24]'
_cell_volume [1644.0406]
_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
Pr Pr2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2335 1
] | 4.83 | 0.03 | 0.6645 | 0.0364 |
MP | CaTlF3 | data_[Ca6Tl6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [6.3915]
_cell_length_b [6.3915]
_cell_length_c [15.6216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [CaTlF3]
_chemical_formula_sum '[Ca6 Tl6 F18]'
_cell_volume [552.6660]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.4934 1
Tl Tl1 6 0.0000 0.0000 0.2307 1
F F2 18 0.0097 0.4468 0.7492 1
] | 4.628 | 0.037 | 0.6538 | 0.0429 |
MP | LiVSiO5 | data_[Li2V2Si2O10]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6623]
_cell_length_b [6.2933]
_cell_length_c [6.3883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiVSiO5]
_chemical_formula_sum '[Li2 V2 Si2 O10]'
_cell_volume [187.2626]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.0000 0.5000 1
V V1 2 0.1050 0.7500 0.7594 1
Si Si2 2 0.0016 0.2500 0.7414 1
O O3 4 0.2092 0.0387 0.7315 1
O O4 2 0.1737 0.7500 0.0406 1
O O5 2 0.2359 0.7500 0.4557 1
O O6 2 0.2444 0.2500 0.2747 1
] | 2.167 | 0.057 | 0.473 | 0.0602 |
MP | LiMn3Al2(HO2)6 | data_[Li4Mn12Al8H24O48]
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
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.1040]
_cell_length_b [8.9674]
_cell_length_c [19.1417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMn3Al2(HO2)6]
_chemical_formula_sum '[Li4 Mn12 Al8 H24 O48]'
_cell_volume [872.2288]
_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 0.3331 0.4166 0.7500 1
Mn Mn1 4 0.0814 0.0846 0.0000 1
Mn Mn2 4 0.0835 0.4166 0.0000 1
Mn Mn3 4 0.0853 0.2514 0.5000 1
Al Al4 4 0.3330 0.2498 0.2500 1
Al Al5 4 0.3339 0.0831 0.7500 1
H H6 4 0.1947 0.2408 0.8532 1
H H7 4 0.1966 0.4058 0.3533 1
H H8 4 0.2160 0.0833 0.3530 1
H H9 4 0.4497 0.0844 0.1470 1
H H10 4 0.4694 0.2453 0.6468 1
H H11 4 0.4723 0.4090 0.1468 1
O O12 4 0.1704 0.2347 0.8017 1
O O13 4 0.1707 0.4016 0.3016 1
O O14 4 0.2142 0.9167 0.8016 1
O O15 4 0.2319 0.0839 0.4501 1
O O16 4 0.2350 0.2444 0.9486 1
O O17 4 0.2438 0.4018 0.4459 1
O O18 4 0.4229 0.2650 0.5541 1
O O19 4 0.4317 0.0888 0.0514 1
O O20 4 0.4350 0.4171 0.0500 1
O O21 4 0.4522 0.0835 0.1985 1
O O22 4 0.4967 0.4014 0.1983 1
O O23 4 0.4968 0.2341 0.6982 1
] | 0.596 | 0.0 | 0.2298 | 0.0 |
MP | Ca4Mg3H14 | data_[Ca4Mg3H14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.2395]
_cell_length_b [6.2395]
_cell_length_c [6.8603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ca4Mg3H14]
_chemical_formula_sum '[Ca4 Mg3 H14]'
_cell_volume [231.2989]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.2649 1
Ca Ca1 2 0.3333 0.6667 0.5000 1
Mg Mg2 3 0.0000 0.5537 0.0000 1
H H3 6 0.0000 0.6113 0.2763 1
H H4 3 0.0000 0.2293 0.0000 1
H H5 3 0.0000 0.2628 0.5000 1
H H6 2 0.3333 0.6667 0.0000 1
] | 3.111 | 0.002 | 0.5569 | 0.0042 |
MP | LiMnSO4F | data_[Li2Mn2S2O8F2]
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
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 [5.2767]
_cell_length_b [5.6710]
_cell_length_c [7.5735]
_cell_angle_alpha [107.1432]
_cell_angle_beta [108.4186]
_cell_angle_gamma [96.3369]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnSO4F]
_chemical_formula_sum '[Li2 Mn2 S2 O8 F2]'
_cell_volume [200.2244]
_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 0.2607 0.6200 0.7928 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
S S3 2 0.3266 0.6311 0.2428 1
O O4 2 0.1073 0.6507 0.3286 1
O O5 2 0.2736 0.7520 0.0878 1
O O6 2 0.3284 0.3589 0.1491 1
O O7 2 0.3997 0.2488 0.5998 1
F F8 2 0.1212 0.8985 0.7545 1
] | 4.111 | 0.012 | 0.6245 | 0.0176 |
MP | Na6Si8O19 | data_[Na24Si32O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9628]
_cell_length_b [23.7599]
_cell_length_c [15.5877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na6Si8O19]
_chemical_formula_sum '[Na24 Si32 O76]'
_cell_volume [1838.0339]
_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 0.2339 0.5166 0.5724 1
Na Na1 4 0.2372 0.0996 0.8947 1
Na Na2 4 0.2604 0.2291 0.4924 1
Na Na3 4 0.2608 0.0499 0.5279 1
Na Na4 4 0.2644 0.6389 0.9568 1
Na Na5 4 0.2651 0.6801 0.5320 1
Si Si6 4 0.1969 0.1355 0.0885 1
Si Si7 4 0.1983 0.1586 0.6771 1
Si Si8 4 0.2027 0.6941 0.1381 1
Si Si9 4 0.2101 0.5069 0.8566 1
Si Si10 4 0.2951 0.2160 0.2479 1
Si Si11 4 0.2996 0.5660 0.1742 1
Si Si12 4 0.3013 0.6051 0.7338 1
Si Si13 4 0.3025 0.5617 0.3799 1
O O14 4 0.1084 0.5145 0.1401 1
O O15 4 0.1096 0.2116 0.3347 1
O O16 4 0.1164 0.6122 0.4238 1
O O17 4 0.1209 0.6457 0.7978 1
O O18 4 0.2125 0.6246 0.1269 1
O O19 4 0.2224 0.1648 0.1833 1
O O20 4 0.2380 0.5003 0.4163 1
O O21 4 0.2415 0.6089 0.6332 1
O O22 4 0.2498 0.2257 0.6963 1
O O23 4 0.2517 0.1452 0.5780 1
O O24 4 0.2610 0.5389 0.7646 1
O O25 4 0.2647 0.1737 0.0070 1
O O26 4 0.2665 0.5422 0.9416 1
O O27 4 0.2702 0.7220 0.0474 1
O O28 4 0.2708 0.5711 0.2767 1
O O29 4 0.3788 0.1221 0.7475 1
O O30 4 0.3826 0.0774 0.0929 1
O O31 4 0.3908 0.0522 0.3552 1
O O32 4 0.3926 0.7122 0.2201 1
] | 4.611 | 0.009 | 0.6529 | 0.014 |
MP | Pb2SeN2O9 | data_[Pb4Se2N4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.5819]
_cell_length_b [10.5159]
_cell_length_c [7.4215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Pb2SeN2O9]
_chemical_formula_sum '[Pb4 Se2 N4 O18]'
_cell_volume [435.6359]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.0000 0.1559 0.3913 1
Pb Pb1 2 0.0000 0.5226 0.5713 1
Se Se2 2 0.0000 0.6798 0.1356 1
N N3 2 0.0000 0.0001 0.7651 1
N N4 2 0.0000 0.2811 0.0067 1
O O5 4 0.1969 0.2464 0.0791 1
O O6 4 0.1971 0.0461 0.7099 1
O O7 4 0.2424 0.6577 0.9902 1
O O8 2 0.0000 0.3498 0.8691 1
O O9 2 0.0000 0.5340 0.2435 1
O O10 2 0.0000 0.9068 0.8732 1
] | 3.245 | 0.0 | 0.567 | 0.0 |
MP | BaH5ClO3 | data_[Ba2H10Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5602]
_cell_length_b [4.5602]
_cell_length_c [11.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaH5ClO3]
_chemical_formula_sum '[Ba2 H10 Cl2 O6]'
_cell_volume [243.0289]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.8209 1
H H1 8 0.0000 0.1815 0.3695 1
H H2 2 0.0000 0.5000 0.5088 1
Cl Cl3 2 0.0000 0.5000 0.0935 1
O O4 4 0.0000 0.0000 0.3183 1
O O5 2 0.0000 0.5000 0.4258 1
] | 4.976 | 0.0 | 0.6719 | 0.0 |
MP | LiAlVO4 | data_[Li18Al18V18O72]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.0810]
_cell_length_b [14.0810]
_cell_length_c [9.5302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiAlVO4]
_chemical_formula_sum '[Li18 Al18 V18 O72]'
_cell_volume [1636.4327]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 18 0.0209 0.8113 0.7412 1
Al Al1 18 0.0147 0.8065 0.4240 1
V V2 18 0.0250 0.8056 0.0862 1
O O3 18 0.0023 0.3289 0.5813 1
O O4 18 0.0741 0.8676 0.2566 1
O O5 18 0.0960 0.8843 0.9294 1
O O6 18 0.0965 0.8808 0.5661 1
] | 1.564 | 0.079 | 0.4023 | 0.0775 |
MP | Ca(LaTe2)2 | data_[Ca4La8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.6417]
_cell_length_b [9.6417]
_cell_length_c [9.7548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ca(LaTe2)2]
_chemical_formula_sum '[Ca4 La8 Te16]'
_cell_volume [906.8267]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
La La1 8 0.1269 0.2500 0.6250 1
Te Te2 16 0.0747 0.1779 0.3014 1
] | 1.398 | 0.013 | 0.3793 | 0.0188 |
MP | SrMgGe | data_[Sr4Mg4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8782]
_cell_length_b [4.6287]
_cell_length_c [8.6472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrMgGe]
_chemical_formula_sum '[Sr4 Mg4 Ge4]'
_cell_volume [315.3295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0155 0.2500 0.8167 1
Mg Mg1 4 0.1423 0.2500 0.4374 1
Ge Ge2 4 0.2209 0.7500 0.6099 1
] | 0.027 | 0.0 | 0.0232 | 0.0 |
MP | Ba3Ta2CoO9 | data_[Ba3Ta2Co1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8401]
_cell_length_b [5.8401]
_cell_length_c [7.1833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Ta2CoO9]
_chemical_formula_sum '[Ba3 Ta2 Co1 O9]'
_cell_volume [212.1789]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.6632 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.3333 0.6667 0.1760 1
Co Co3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1728 0.3457 0.3246 1
O O5 3 0.0000 0.5000 0.0000 1
] | 2.229 | 0.0 | 0.4794 | 0.0 |
MP | Na4NiH38(W3O20)2 | data_[Na4Ni1H38W6O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
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 [8.0224]
_cell_length_b [10.6213]
_cell_length_c [12.4160]
_cell_angle_alpha [70.1707]
_cell_angle_beta [71.5826]
_cell_angle_gamma [84.4927]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4NiH38(W3O20)2]
_chemical_formula_sum '[Na4 Ni1 H38 W6 O40]'
_cell_volume [944.1679]
_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 0.2198 0.1352 0.5808 1
Na Na1 2 0.3934 0.1265 0.8094 1
Ni Ni2 1 0.0000 0.5000 0.0000 1
H H3 2 0.0194 0.1006 0.8400 1
H H4 2 0.0567 0.2348 0.0504 1
H H5 2 0.0837 0.2455 0.7717 1
H H6 2 0.1162 0.7025 0.4747 1
H H7 2 0.1550 0.8023 0.3461 1
H H8 2 0.2042 0.4148 0.5548 1
H H9 2 0.2107 0.4579 0.7938 1
H H10 2 0.2237 0.9550 0.1939 1
H H11 2 0.2393 0.1886 0.3396 1
H H12 2 0.2544 0.8216 0.1581 1
H H13 2 0.3086 0.0601 0.0393 1
H H14 2 0.3288 0.4387 0.0245 1
H H15 2 0.3477 0.2077 0.0288 1
H H16 2 0.3546 0.4005 0.4427 1
H H17 2 0.4087 0.3903 0.6503 1
H H18 2 0.4194 0.8332 0.4473 1
H H19 2 0.4340 0.2153 0.3239 1
H H20 2 0.4350 0.9887 0.3794 1
H H21 2 0.4914 0.4236 0.7391 1
W W22 2 0.1366 0.5003 0.2320 1
W W23 2 0.1514 0.7352 0.7228 1
W W24 2 0.3023 0.7261 0.9520 1
O O25 2 0.0115 0.4699 0.6397 1
O O26 2 0.0430 0.7067 0.9267 1
O O27 2 0.0597 0.7685 0.4206 1
O O28 2 0.0877 0.3097 0.2675 1
O O29 2 0.1069 0.5120 0.8225 1
O O30 2 0.1189 0.1529 0.7788 1
O O31 2 0.1196 0.9105 0.6859 1
O O32 2 0.1666 0.6908 0.1253 1
O O33 2 0.2343 0.5057 0.0376 1
O O34 2 0.2663 0.1520 0.0157 1
O O35 2 0.2786 0.7135 0.5847 1
O O36 2 0.2938 0.9019 0.9222 1
O O37 2 0.3086 0.8849 0.1812 1
O O38 2 0.3180 0.3706 0.5307 1
O O39 2 0.3356 0.1518 0.3745 1
O O40 2 0.3424 0.4792 0.2628 1
O O41 2 0.3488 0.7135 0.7921 1
O O42 2 0.3961 0.3726 0.7362 1
O O43 2 0.4795 0.3129 0.0354 1
O O44 2 0.4969 0.9034 0.3800 1
] | 3.842 | 0.043 | 0.6079 | 0.0483 |
MP | Li2MnBO4 | data_[Li8Mn4B4O16]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6619]
_cell_length_b [5.1635]
_cell_length_c [10.5062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2MnBO4]
_chemical_formula_sum '[Li8 Mn4 B4 O16]'
_cell_volume [360.1516]
_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 0.0968 0.1538 0.2924 1
Li Li1 4 0.2087 0.1730 0.5687 1
Mn Mn2 4 0.4927 0.6529 0.6535 1
B B3 4 0.1887 0.6760 0.4379 1
O O4 4 0.0541 0.6946 0.8577 1
O O5 4 0.2399 0.0850 0.9198 1
O O6 4 0.2818 0.6934 0.0444 1
O O7 4 0.3764 0.1478 0.2104 1
] | 0.63 | 0.107 | 0.238 | 0.0978 |
MP | Rb2NaCrF6 | data_[Rb8Na4Cr4F24]
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
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5919]
_cell_length_b [8.5919]
_cell_length_c [8.5919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaCrF6]
_chemical_formula_sum '[Rb8 Na4 Cr4 F24]'
_cell_volume [634.2591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2282 1
] | 4.161 | 0.0 | 0.6275 | 0.0 |
MP | KSe | data_[K6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.0350]
_cell_length_b [9.0350]
_cell_length_c [6.0984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [KSe]
_chemical_formula_sum '[K6 Se6]'
_cell_volume [431.1170]
_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 3 0.0000 0.3164 0.5000 1
K K1 3 0.0000 0.6499 0.0000 1
Se Se2 4 0.3333 0.6667 0.2992 1
Se Se3 2 0.0000 0.0000 0.1997 1
] | 0.704 | 0.0 | 0.2552 | 0.0 |
MP | Na3Mg(BO2)5 | data_[Na24Mg8B40O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.9047]
_cell_length_b [12.3878]
_cell_length_c [18.3257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na3Mg(BO2)5]
_chemical_formula_sum '[Na24 Mg8 B40 O80]'
_cell_volume [1794.4917]
_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 0.1698 0.5846 0.9201 1
Na Na1 8 0.1905 0.6478 0.2467 1
Na Na2 8 0.2086 0.5725 0.5678 1
Mg Mg3 8 0.0841 0.1782 0.0978 1
B B4 8 0.0117 0.5244 0.6960 1
B B5 8 0.0544 0.1503 0.7040 1
B B6 8 0.0594 0.2175 0.8361 1
B B7 8 0.0785 0.6534 0.0734 1
B B8 8 0.2318 0.1730 0.4275 1
O O9 8 0.0101 0.0460 0.7286 1
O O10 8 0.0374 0.1018 0.8553 1
O O11 8 0.0683 0.2315 0.7562 1
O O12 8 0.0745 0.0714 0.1764 1
O O13 8 0.0766 0.1684 0.6321 1
O O14 8 0.0816 0.1236 0.4544 1
O O15 8 0.0859 0.7193 0.1349 1
O O16 8 0.1208 0.6485 0.4592 1
O O17 8 0.2199 0.2427 0.3681 1
O O18 8 0.2216 0.6163 0.0422 1
] | 4.813 | 0.0 | 0.6636 | 0.0 |
MP | CrP2Pb5O13 | data_[Cr4P8Pb20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7121]
_cell_length_b [10.4938]
_cell_length_c [9.6211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrP2Pb5O13]
_chemical_formula_sum '[Cr4 P8 Pb20 O52]'
_cell_volume [1384.3927]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0008 0.2500 0.4295 1
P P1 8 0.1600 0.5333 0.0696 1
Pb Pb2 8 0.0758 0.0567 0.7134 1
Pb Pb3 4 0.0237 0.2500 0.0288 1
Pb Pb4 4 0.2206 0.7500 0.3423 1
Pb Pb5 4 0.2357 0.2500 0.2962 1
O O6 8 0.0578 0.5809 0.1198 1
O O7 8 0.0668 0.1215 0.3928 1
O O8 8 0.1685 0.5626 0.9106 1
O O9 8 0.1714 0.1129 0.0924 1
O O10 8 0.2411 0.6049 0.1523 1
O O11 4 0.0206 0.7500 0.3985 1
O O12 4 0.1062 0.7500 0.6546 1
O O13 4 0.1126 0.2500 0.8249 1
] | 2.189 | 0.0 | 0.4753 | 0.0 |
MP | Mn6O5F7 | data_[Mn12O10F14]
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 [Pc]
_cell_length_a [4.7227]
_cell_length_b [5.7004]
_cell_length_c [15.6399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Mn6O5F7]
_chemical_formula_sum '[Mn12 O10 F14]'
_cell_volume [421.0420]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0280 0.1480 0.7491 1
Mn Mn1 2 0.4852 0.3642 0.5882 1
Mn Mn2 2 0.5240 0.3475 0.9225 1
Mn Mn3 2 0.5278 0.3495 0.2461 1
Mn Mn4 2 0.9489 0.1697 0.4159 1
Mn Mn5 2 0.9564 0.1600 0.0783 1
O O6 2 0.2927 0.3833 0.6985 1
O O7 2 0.6958 0.3994 0.4810 1
O O8 2 0.7104 0.3831 0.1383 1
O O9 2 0.7609 0.1146 0.9757 1
O O10 2 0.7930 0.1104 0.2981 1
F F11 2 0.2133 0.1324 0.5302 1
F F12 2 0.2196 0.1167 0.1809 1
F F13 2 0.2293 0.3784 0.0230 1
F F14 2 0.2666 0.1165 0.8644 1
F F15 2 0.2996 0.3865 0.3575 1
F F16 2 0.7666 0.1165 0.6408 1
F F17 2 0.7818 0.3868 0.8115 1
] | 0.262 | 0.083 | 0.1315 | 0.0805 |
MP | Cs4Ni3F10 | data_[Cs16Ni12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.2360]
_cell_length_b [14.6205]
_cell_length_c [13.9314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs4Ni3F10]
_chemical_formula_sum '[Cs16 Ni12 F40]'
_cell_volume [1270.1733]
_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 0.0000 0.0472 0.3610 1
Cs Cs1 8 0.0000 0.2461 0.1129 1
Ni Ni2 8 0.0000 0.1172 0.8457 1
Ni Ni3 4 0.0000 0.0000 0.0000 1
F F4 16 0.2127 0.0986 0.9609 1
F F5 8 0.0000 0.0267 0.1435 1
F F6 8 0.0000 0.2486 0.3491 1
F F7 8 0.2500 0.1113 0.7500 1
] | 4.182 | 0.0 | 0.6287 | 0.0 |
MP | CrAgO2 | data_[Cr3Ag3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0186]
_cell_length_b [3.0186]
_cell_length_c [18.5591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CrAgO2]
_chemical_formula_sum '[Cr3 Ag3 O6]'
_cell_volume [146.4512]
_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
[
Cr Cr0 3 0.0000 0.0000 0.0016 1
Ag Ag1 3 0.0000 0.0000 0.8400 1
O O2 3 0.0000 0.0000 0.2771 1
O O3 3 0.0000 0.0000 0.7226 1
] | 1.166 | 0.092 | 0.3435 | 0.0871 |
MP | CsPSe6 | data_[Cs4P4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1612]
_cell_length_b [13.0136]
_cell_length_c [13.3952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CsPSe6]
_chemical_formula_sum '[Cs4 P4 Se24]'
_cell_volume [1075.3982]
_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 2 0.4737 0.4956 0.4994 1
Cs Cs1 2 1.0000 0.0263 0.2500 1
P P2 2 0.5001 0.1526 0.7500 1
P P3 2 0.5003 0.3388 0.2503 1
Se Se4 2 0.0643 0.3232 0.5755 1
Se Se5 2 0.1402 0.1703 0.0252 1
Se Se6 2 0.1975 0.4233 0.1817 1
Se Se7 2 0.2557 0.2532 0.7676 1
Se Se8 2 0.3562 0.0659 0.5889 1
Se Se9 2 0.4987 0.2363 0.3905 1
Se Se10 2 0.5013 0.2374 0.1091 1
Se Se11 2 0.6437 0.0658 0.9111 1
Se Se12 2 0.7446 0.2531 0.7324 1
Se Se13 2 0.8014 0.4240 0.3175 1
Se Se14 2 0.8604 0.1701 0.4748 1
Se Se15 2 0.9335 0.3231 0.9249 1
] | 1.617 | 0.0 | 0.4093 | 0.0 |
MP | CdCuPd2 | data_[Cd2Cu2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0570]
_cell_length_b [11.0639]
_cell_length_c [15.6396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CdCuPd2]
_chemical_formula_sum '[Cd2 Cu2 Pd4]'
_cell_volume [1740.2145]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2360 0.0000 0.0000 1
] | 0.255 | 2.007 | 0.129 | 0.6576 |
MP | Ba2LaC3O9F | data_[Ba4La2C6O18F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7267]
_cell_length_b [5.1796]
_cell_length_c [13.3355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2LaC3O9F]
_chemical_formula_sum '[Ba4 La2 C6 O18 F2]'
_cell_volume [453.6086]
_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 0.2151 0.2500 0.9250 1
Ba Ba1 2 0.2726 0.2500 0.5832 1
La La2 2 0.2266 0.2500 0.2384 1
C C3 2 0.2154 0.7500 0.7274 1
C C4 2 0.2542 0.7500 0.4266 1
C C5 2 0.3316 0.7500 0.1280 1
O O6 4 0.1225 0.5344 0.7380 1
O O7 4 0.3209 0.5324 0.3971 1
O O8 4 0.4012 0.5314 0.1038 1
O O9 2 0.1352 0.7500 0.4904 1
O O10 2 0.1918 0.7500 0.1829 1
O O11 2 0.3904 0.7500 0.7023 1
F F12 2 0.0136 0.7500 0.9265 1
] | 3.931 | 0.0 | 0.6135 | 0.0 |
MP | CsThMo2ClO8 | data_[Cs4Th4Mo8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Th 1.3000 1.8000 1.0800
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 [10.3486]
_cell_length_b [10.1918]
_cell_length_c [9.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsThMo2ClO8]
_chemical_formula_sum '[Cs4 Th4 Mo8 Cl4 O32]'
_cell_volume [1030.0457]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.4826 0.2237 0.4943 1
Th Th1 4 0.1685 0.5345 0.3037 1
Mo Mo2 4 0.0824 0.2227 0.4955 1
Mo Mo3 4 0.2069 0.5909 0.7104 1
Cl Cl4 4 0.4359 0.0048 0.7721 1
O O5 4 0.0073 0.6702 0.4049 1
O O6 4 0.0321 0.5854 0.7019 1
O O7 4 0.0328 0.6299 0.1162 1
O O8 4 0.1750 0.1125 0.6100 1
O O9 4 0.1981 0.1805 0.9121 1
O O10 4 0.2538 0.5711 0.5375 1
O O11 4 0.2619 0.7497 0.7806 1
O O12 4 0.2688 0.0336 0.3203 1
] | 3.297 | 0.005 | 0.5708 | 0.0088 |
MP | Ba3BiIrRuO9 | data_[Ba12Bi4Ir4Ru4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Ir 2.2000 1.3500 0.7650
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.0306]
_cell_length_b [10.3992]
_cell_length_c [14.9524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba3BiIrRuO9]
_chemical_formula_sum '[Ba12 Bi4 Ir4 Ru4 O36]'
_cell_volume [936.7779]
_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 0.0009 0.0068 0.2497 1
Ba Ba1 4 0.0072 0.3337 0.5929 1
Ba Ba2 4 0.4905 0.1649 0.4045 1
Bi Bi3 4 0.4984 0.4995 0.4985 1
Ru Ru4 4 0.0194 0.3337 0.1645 1
Ir Ir5 4 0.4809 0.1660 0.8340 1
O O6 4 0.0007 0.4892 0.2490 1
O O7 4 0.0444 0.1726 0.0960 1
O O8 4 0.1844 0.4078 0.4307 1
O O9 4 0.2194 0.0947 0.8971 1
O O10 4 0.2312 0.2602 0.2632 1
O O11 4 0.2714 0.2409 0.7354 1
O O12 4 0.2786 0.4044 0.1047 1
O O13 4 0.3167 0.0911 0.5726 1
O O14 4 0.4561 0.3269 0.9072 1
] | 0.064 | 0.0 | 0.0457 | 0.0 |
MP | Ge3N4 | data_[Ge12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1082]
_cell_length_b [5.9540]
_cell_length_c [4.8966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ge3N4]
_chemical_formula_sum '[Ge12 N16]'
_cell_volume [294.6927]
_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 4 0.0000 0.0000 0.0000 1
Ge Ge1 4 0.0955 0.2500 0.4488 1
Ge Ge2 4 0.2209 0.7500 0.4890 1
N N3 8 0.1624 0.0043 0.2589 1
N N4 4 0.0686 0.7500 0.7429 1
N N5 4 0.0946 0.2500 0.8211 1
] | 1.978 | 0.208 | 0.4527 | 0.1606 |
MP | CuTe(PO4)2 | data_[Cu2Te2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9454]
_cell_length_b [6.5191]
_cell_length_c [9.9193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuTe(PO4)2]
_chemical_formula_sum '[Cu2 Te2 P4 O16]'
_cell_volume [318.1262]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0855 0.2500 0.7175 1
Te Te1 2 0.4553 0.2500 0.2136 1
P P2 2 0.0799 0.7500 0.5888 1
P P3 2 0.3947 0.7500 0.0992 1
O O4 4 0.2375 0.5677 0.6736 1
O O5 4 0.2732 0.5606 0.1661 1
O O6 2 0.1507 0.7500 0.4432 1
O O7 2 0.2252 0.2500 0.4008 1
O O8 2 0.2924 0.2500 0.8874 1
O O9 2 0.2977 0.7500 0.9427 1
] | 0.029 | 0.052 | 0.0246 | 0.056 |
MP | Li2H4(SO4)3 | data_[Li8H16S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [5.4573]
_cell_length_b [17.7347]
_cell_length_c [11.0546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Li2H4(SO4)3]
_chemical_formula_sum '[Li8 H16 S12 O48]'
_cell_volume [1069.8932]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2292 0.5967 0.5173 1
H H1 8 0.0089 0.6973 0.8268 1
H H2 8 0.1111 0.0576 0.3107 1
S S3 8 0.2084 0.0652 0.6374 1
S S4 4 0.2500 0.7500 0.1969 1
O O5 8 0.0066 0.1166 0.6037 1
O O6 8 0.0238 0.7477 0.7827 1
O O7 8 0.0605 0.0820 0.0786 1
O O8 8 0.1349 0.5145 0.1211 1
O O9 8 0.2289 0.6808 0.1303 1
O O10 8 0.2342 0.0805 0.7773 1
] | 6.012 | 0.0 | 0.7196 | 0.0 |
MP | ZrP2S7 | data_[Zr16P32S112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [9.1419]
_cell_length_b [15.1785]
_cell_length_c [30.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [ZrP2S7]
_chemical_formula_sum '[Zr16 P32 S112]'
_cell_volume [4199.1568]
_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
[
Zr Zr0 16 0.0000 0.0000 0.1118 1
P P1 32 0.0026 0.1902 0.0577 1
S S2 32 0.0194 0.2171 0.6053 1
S S3 32 0.0549 0.1233 0.1771 1
S S4 32 0.1021 0.1568 0.3034 1
S S5 16 0.0000 0.2297 0.5000 1
] | 1.66 | 0.0 | 0.4148 | 0.0 |
MP | YHoO3 | data_[Y6Ho6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.4251]
_cell_length_b [6.4251]
_cell_length_c [12.7653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [YHoO3]
_chemical_formula_sum '[Y6 Ho6 O18]'
_cell_volume [456.3681]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.3333 0.6667 0.2370 1
Y Y1 2 0.0000 0.0000 0.2699 1
Ho Ho2 6 0.0000 0.3331 0.0015 1
O O3 6 0.0000 0.3067 0.1749 1
O O4 6 0.0000 0.3622 0.8295 1
O O5 4 0.3333 0.6667 0.0290 1
O O6 2 0.0000 0.0000 0.4679 1
] | 3.078 | 0.089 | 0.5543 | 0.0849 |
MP | Li3MnBAsO7 | data_[Li6Mn2B2As2O14]
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
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0861]
_cell_length_b [6.8423]
_cell_length_c [8.4861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3MnBAsO7]
_chemical_formula_sum '[Li6 Mn2 B2 As2 O14]'
_cell_volume [293.9485]
_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 0.2507 0.0011 0.7326 1
Li Li1 2 0.2709 0.7500 0.4034 1
Mn Mn2 2 0.2851 0.2500 0.1852 1
B B3 2 0.1995 0.2500 0.4613 1
As As4 2 0.2438 0.7500 0.0830 1
O O5 4 0.3395 0.5598 0.2070 1
O O6 2 0.0097 0.2500 0.3275 1
O O7 2 0.0943 0.2500 0.9653 1
O O8 2 0.1282 0.2500 0.6104 1
O O9 2 0.3705 0.7500 0.9022 1
O O10 2 0.4562 0.2500 0.4152 1
] | 1.084 | 0.092 | 0.3297 | 0.0871 |
MP | Mn3(OF)2 | data_[Mn6O4F4]
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 [P2_1/c]
_cell_length_a [6.1600]
_cell_length_b [5.9309]
_cell_length_c [5.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn3(OF)2]
_chemical_formula_sum '[Mn6 O4 F4]'
_cell_volume [189.7601]
_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 0.1574 0.0652 0.7763 1
Mn Mn1 2 0.5000 0.0000 0.5000 1
O O2 4 0.1622 0.1210 0.4222 1
F F3 4 0.3872 0.6520 0.5960 1
] | 0.81 | 0.079 | 0.278 | 0.0775 |
MP | SnH12C6(S2N)2 | data_[Sn4H48C24S16N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1006]
_cell_length_b [12.4173]
_cell_length_c [12.4444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH12C6(S2N)2]
_chemical_formula_sum '[Sn4 H48 C24 S16 N8]'
_cell_volume [1326.3200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.4769 0.7500 1
H H1 8 0.0107 0.2237 0.3606 1
H H2 8 0.0117 0.1921 0.6577 1
H H3 8 0.0549 0.2772 0.9650 1
H H4 8 0.0760 0.0943 0.1392 1
H H5 8 0.1233 0.1032 0.3686 1
H H6 8 0.1428 0.1476 0.9650 1
C C7 8 0.0320 0.1414 0.3948 1
C C8 8 0.0331 0.1933 0.9354 1
C C9 8 0.2192 0.1062 0.5857 1
S S10 8 0.1502 0.4501 0.4711 1
S S11 8 0.2289 0.3893 0.2665 1
N N12 8 0.0807 0.1444 0.5193 1
] | 2.81 | 0.13 | 0.5328 | 0.1133 |
MP | K3V5O14 | data_[K3V5O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.7988]
_cell_length_b [8.7988]
_cell_length_c [5.3050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [K3V5O14]
_chemical_formula_sum '[K3 V5 O14]'
_cell_volume [355.6810]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.6074 0.0043 1
V V1 3 0.0000 0.2267 0.4710 1
V V2 2 0.3333 0.6667 0.4721 1
O O3 6 0.1684 0.4615 0.3557 1
O O4 3 0.0000 0.2388 0.7788 1
O O5 3 0.0000 0.8310 0.3934 1
O O6 2 0.3333 0.6667 0.7861 1
] | 2.284 | 0.0 | 0.4849 | 0.0 |
MP | Li2VSi2O7 | data_[Li12V6Si12O42]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5712]
_cell_length_b [8.5844]
_cell_length_c [12.9770]
_cell_angle_alpha [88.9750]
_cell_angle_beta [89.8806]
_cell_angle_gamma [60.1163]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VSi2O7]
_chemical_formula_sum '[Li12 V6 Si12 O42]'
_cell_volume [827.7209]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0116 0.0039 0.5455 1
Li Li1 1 0.0292 0.3106 0.1034 1
Li Li2 1 0.3027 0.6657 0.1010 1
Li Li3 1 0.3407 0.9750 0.6056 1
Li Li4 1 0.6635 0.6644 0.2769 1
Li Li5 1 0.6649 0.0320 0.4357 1
Li Li6 1 0.6665 0.6577 0.7704 1
Li Li7 1 0.6678 0.0270 0.1009 1
Li Li8 1 0.6888 0.3294 0.6061 1
Li Li9 1 0.9727 0.6923 0.9305 1
Li Li10 1 0.9764 0.6915 0.6061 1
Li Li11 1 0.9933 0.0196 0.0332 1
V V12 1 0.0034 0.9993 0.2730 1
V V13 1 0.0046 0.0012 0.7754 1
V V14 1 0.3244 0.3413 0.4856 1
V V15 1 0.3323 0.3299 0.0446 1
V V16 1 0.6585 0.6685 0.9864 1
V V17 1 0.6631 0.6660 0.5432 1
Si Si18 1 0.0301 0.3247 0.8782 1
Si Si19 1 0.0380 0.3232 0.6543 1
Si Si20 1 0.3241 0.6398 0.6527 1
Si Si21 1 0.3305 0.6370 0.8746 1
Si Si22 1 0.3529 0.9757 0.3799 1
Si Si23 1 0.3576 0.9653 0.1527 1
Si Si24 1 0.6391 0.0337 0.8790 1
Si Si25 1 0.6482 0.0270 0.6577 1
Si Si26 1 0.6666 0.3587 0.3805 1
Si Si27 1 0.6721 0.3606 0.1514 1
Si Si28 1 0.9703 0.6699 0.3787 1
Si Si29 1 0.9715 0.6741 0.1536 1
O O30 1 0.0476 0.8089 0.3616 1
O O31 1 0.0614 0.8035 0.1619 1
O O32 1 0.1194 0.4657 0.4019 1
O O33 1 0.1233 0.4670 0.1327 1
O O34 1 0.1283 0.3095 0.7677 1
O O35 1 0.1359 0.0558 0.3687 1
O O36 1 0.1373 0.0589 0.1593 1
O O37 1 0.1798 0.2629 0.9713 1
O O38 1 0.1970 0.8573 0.8596 1
O O39 1 0.2032 0.8611 0.6566 1
O O40 1 0.2087 0.2409 0.5750 1
O O41 1 0.2360 0.5608 0.5720 1
O O42 1 0.2424 0.5714 0.9658 1
O O43 1 0.3150 0.5537 0.7658 1
O O44 1 0.4149 0.1198 0.4040 1
O O45 1 0.4189 0.1134 0.1307 1
O O46 1 0.4418 0.8747 0.2689 1
O O47 1 0.4427 0.7922 0.0763 1
O O48 1 0.4434 0.8157 0.4696 1
O O49 1 0.4630 0.4061 0.4062 1
O O50 1 0.4670 0.4148 0.1246 1
O O51 1 0.5358 0.5950 0.8934 1
O O52 1 0.5384 0.5801 0.6370 1
O O53 1 0.5477 0.1840 0.9671 1
O O54 1 0.5574 0.1249 0.7664 1
O O55 1 0.5771 0.1813 0.5673 1
O O56 1 0.5969 0.8670 0.6402 1
O O57 1 0.5996 0.8656 0.8998 1
O O58 1 0.6715 0.4456 0.2661 1
O O59 1 0.7308 0.4595 0.4622 1
O O60 1 0.7594 0.4547 0.0764 1
O O61 1 0.8012 0.1419 0.3736 1
O O62 1 0.8050 0.1421 0.1597 1
O O63 1 0.8066 0.7591 0.4636 1
O O64 1 0.8101 0.7606 0.0671 1
O O65 1 0.8597 0.9437 0.8757 1
O O66 1 0.8694 0.9342 0.6675 1
O O67 1 0.8720 0.6793 0.2655 1
O O68 1 0.8751 0.5357 0.8936 1
O O69 1 0.8794 0.5333 0.6332 1
O O70 1 0.9429 0.1956 0.6583 1
O O71 1 0.9472 0.1882 0.8750 1
] | 1.42 | 0.096 | 0.3824 | 0.09 |
MP | LiVP2O7 | data_[Li2V2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2614]
_cell_length_b [8.7794]
_cell_length_c [6.9285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiVP2O7]
_chemical_formula_sum '[Li2 V2 P4 O14]'
_cell_volume [300.4187]
_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 0.3484 0.9714 0.7435 1
V V1 2 0.2894 0.3496 0.8299 1
P P2 2 0.1260 0.6961 0.9535 1
P P3 2 0.2969 0.2804 0.4594 1
O O4 2 0.0406 0.2010 0.2869 1
O O5 2 0.0653 0.2101 0.9236 1
O O6 2 0.1850 0.4222 0.5457 1
O O7 2 0.2691 0.5419 0.9865 1
O O8 2 0.3242 0.8336 0.9934 1
O O9 2 0.3638 0.1728 0.6466 1
O O10 2 0.4886 0.8135 0.6287 1
] | 2.625 | 0.07 | 0.5169 | 0.0706 |
MP | Nd6Mo10O39 | data_[Nd24Mo40O156]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6500]
_cell_length_b [20.1992]
_cell_length_c [14.1642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd6Mo10O39]
_chemical_formula_sum '[Nd24 Mo40 O156]'
_cell_volume [3552.0653]
_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 0.0874 0.3516 0.0855 1
Nd Nd1 8 0.0884 0.0582 0.5842 1
Nd Nd2 8 0.1271 0.3446 0.6471 1
Mo Mo3 8 0.0853 0.1547 0.1604 1
Mo Mo4 8 0.0950 0.4791 0.8616 1
Mo Mo5 8 0.1034 0.2172 0.8624 1
Mo Mo6 8 0.1844 0.0004 0.8611 1
Mo Mo7 8 0.1928 0.3083 0.3816 1
O O8 8 0.0156 0.4480 0.3600 1
O O9 8 0.0331 0.1397 0.8554 1
O O10 8 0.0444 0.4154 0.9348 1
O O11 8 0.0451 0.1078 0.0545 1
O O12 8 0.0455 0.2800 0.9302 1
O O13 8 0.0552 0.2387 0.1338 1
O O14 8 0.0797 0.0021 0.9349 1
O O15 8 0.1033 0.4434 0.7451 1
O O16 8 0.1065 0.3297 0.4678 1
O O17 8 0.1085 0.2504 0.7441 1
O O18 8 0.1245 0.0056 0.7357 1
O O19 8 0.1383 0.3397 0.2651 1
O O20 8 0.1778 0.1556 0.5777 1
O O21 8 0.2152 0.2212 0.3758 1
O O22 8 0.2208 0.4350 0.1122 1
O O23 8 0.2250 0.1459 0.2017 1
O O24 8 0.2295 0.4951 0.4133 1
O O25 8 0.2392 0.2010 0.9184 1
O O26 8 0.2490 0.0769 0.3887 1
O O27 4 0.0000 0.1258 0.2500 1
] | 3.16 | 0.006 | 0.5606 | 0.0101 |
MP | Li2SiBSbO7 | data_[Li4Si2B2Sb2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2032]
_cell_length_b [6.4677]
_cell_length_c [9.0104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2SiBSbO7]
_chemical_formula_sum '[Li4 Si2 B2 Sb2 O14]'
_cell_volume [302.6904]
_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 0.2383 0.0193 0.8237 1
Si Si1 2 0.2729 0.2500 0.4300 1
B B2 2 0.2654 0.7500 0.0565 1
Sb Sb3 2 0.2129 0.7500 0.3355 1
O O4 4 0.1867 0.0539 0.3245 1
O O5 2 0.0267 0.7500 0.1289 1
O O6 2 0.1402 0.2500 0.5912 1
O O7 2 0.2950 0.7500 0.9119 1
O O8 2 0.4125 0.7500 0.5289 1
O O9 2 0.4725 0.7500 0.1726 1
] | 2.844 | 0.09 | 0.5356 | 0.0857 |
MP | Na4Al3Si3B(O3F)4 | data_[Na8Al6Si6B2O24F8]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9701]
_cell_length_b [9.1499]
_cell_length_c [9.4381]
_cell_angle_alpha [91.1864]
_cell_angle_beta [90.2660]
_cell_angle_gamma [90.4288]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Al3Si3B(O3F)4]
_chemical_formula_sum '[Na8 Al6 Si6 B2 O24 F8]'
_cell_volume [774.4518]
_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 1 0.2371 0.2445 0.7277 1
Na Na1 1 0.2552 0.7461 0.2602 1
Na Na2 1 0.2741 0.7197 0.6964 1
Na Na3 1 0.2845 0.2945 0.2947 1
Na Na4 1 0.7076 0.6970 0.2492 1
Na Na5 1 0.7207 0.2928 0.7139 1
Na Na6 1 0.7597 0.2542 0.2291 1
Na Na7 1 0.7770 0.7549 0.7708 1
Al Al8 1 0.0220 0.5120 0.2603 1
Al Al9 1 0.0269 0.4897 0.7218 1
Al Al10 1 0.2365 0.0011 0.4849 1
Al Al11 1 0.4916 0.7466 0.9727 1
Al Al12 1 0.4926 0.2540 0.0046 1
Al Al13 1 0.7283 0.9968 0.4928 1
Si Si14 1 0.2370 0.4967 0.9897 1
Si Si15 1 0.4850 0.0122 0.7428 1
Si Si16 1 0.4910 0.9885 0.2345 1
Si Si17 1 0.7572 0.4997 0.9778 1
Si Si18 1 0.9778 0.7496 0.5052 1
Si Si19 1 0.9845 0.2495 0.4704 1
B B20 1 0.5161 0.5394 0.5200 1
B B21 1 0.9794 0.0575 0.9748 1
O O22 1 0.0008 0.3292 0.3175 1
O O23 1 0.0159 0.6705 0.6553 1
O O24 1 0.1253 0.8458 0.4616 1
O O25 1 0.1277 0.4215 0.8713 1
O O26 1 0.1297 0.5729 0.1106 1
O O27 1 0.1417 0.1657 0.5038 1
O O28 1 0.3373 0.9773 0.6435 1
O O29 1 0.3393 0.6315 0.9277 1
O O30 1 0.3404 0.0179 0.3285 1
O O31 1 0.3415 0.3666 0.0546 1
O O32 1 0.4461 0.1528 0.8469 1
O O33 1 0.4577 0.8439 0.1323 1
O O34 1 0.5227 0.8639 0.8294 1
O O35 1 0.5296 0.1365 0.1470 1
O O36 1 0.6260 0.0577 0.6430 1
O O37 1 0.6289 0.9450 0.3384 1
O O38 1 0.6586 0.3479 0.9598 1
O O39 1 0.6597 0.6510 0.9920 1
O O40 1 0.8302 0.8461 0.5460 1
O O41 1 0.8411 0.1421 0.4451 1
O O42 1 0.8528 0.5132 0.8322 1
O O43 1 0.8675 0.4929 0.1192 1
O O44 1 0.9324 0.6473 0.3673 1
O O45 1 0.9474 0.3513 0.6097 1
F F46 1 0.0209 0.0347 0.8411 1
F F47 1 0.2036 0.5260 0.3543 1
F F48 1 0.2268 0.4781 0.6364 1
F F49 1 0.4794 0.6304 0.4183 1
F F50 1 0.5277 0.3958 0.5041 1
F F51 1 0.5510 0.5996 0.6466 1
F F52 1 0.6390 0.4611 0.2459 1
F F53 1 0.8517 0.0019 0.0193 1
] | 0.532 | 0.217 | 0.2135 | 0.1656 |
MP | Mn3P6WO24 | data_[Mn9P18W3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5146]
_cell_length_b [8.5146]
_cell_length_c [21.6209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn3P6WO24]
_chemical_formula_sum '[Mn9 P18 W3 O72]'
_cell_volume [1357.4867]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.1434 1
Mn Mn1 3 0.0000 0.0000 0.3582 1
Mn Mn2 3 0.0000 0.0000 0.6447 1
P P3 9 0.0012 0.2906 0.7480 1
P P4 9 0.0109 0.7272 0.2515 1
W W5 3 0.0000 0.0000 0.8594 1
O O6 9 0.0292 0.8302 0.9090 1
O O7 9 0.0328 0.1926 0.4123 1
O O8 9 0.0366 0.2056 0.6908 1
O O9 9 0.0372 0.8345 0.1918 1
O O10 9 0.1650 0.4711 0.4733 1
O O11 9 0.1676 0.7041 0.9764 1
O O12 9 0.1731 0.4751 0.7555 1
O O13 9 0.1739 0.6992 0.2561 1
] | 0.486 | 0.016 | 0.2012 | 0.0221 |
MP | SrAl2(SiO4)2 | data_[Sr8Al16Si16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2262]
_cell_length_b [13.1335]
_cell_length_c [8.4413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrAl2(SiO4)2]
_chemical_formula_sum '[Sr8 Al16 Si16 O64]'
_cell_volume [1444.4110]
_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
[
Sr Sr0 8 0.1844 0.2487 0.7005 1
Al Al1 8 0.0795 0.3710 0.0208 1
Al Al2 8 0.1332 0.0729 0.3843 1
Si Si3 8 0.0780 0.1370 0.0106 1
Si Si4 8 0.1422 0.4242 0.3970 1
O O5 8 0.0460 0.1317 0.4931 1
O O6 8 0.0542 0.3767 0.4911 1
O O7 8 0.1052 0.2503 0.9428 1
O O8 8 0.1185 0.0589 0.8846 1
O O9 8 0.1324 0.4524 0.8913 1
O O10 8 0.1401 0.1248 0.1948 1
O O11 8 0.1445 0.3745 0.2204 1
O O12 8 0.2499 0.3788 0.5038 1
] | 4.688 | 0.002 | 0.657 | 0.0042 |
MP | BaNaP3(HO2)6 | data_[Ba2Na2P6H12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1190]
_cell_length_b [9.1210]
_cell_length_c [10.0811]
_cell_angle_alpha [63.8924]
_cell_angle_beta [84.6744]
_cell_angle_gamma [74.7011]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNaP3(HO2)6]
_chemical_formula_sum '[Ba2 Na2 P6 H12 O24]'
_cell_volume [566.7717]
_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 0.0429 0.2373 0.8070 1
Na Na1 2 0.2188 0.3690 0.1296 1
P P2 2 0.1430 0.6920 0.5819 1
P P3 2 0.1994 0.7735 0.8220 1
P P4 2 0.4555 0.4727 0.8004 1
H H5 2 0.2308 0.3100 0.4794 1
H H6 2 0.2629 0.9835 0.3531 1
H H7 2 0.2917 0.0068 0.1398 1
H H8 2 0.3444 0.9032 0.0430 1
H H9 2 0.3999 0.3438 0.5393 1
H H10 2 0.4736 0.0092 0.3140 1
O O11 2 0.0066 0.4068 0.3432 1
O O12 2 0.0559 0.6910 0.9294 1
O O13 2 0.1392 0.7882 0.4180 1
O O14 2 0.1406 0.8214 0.6526 1
O O15 2 0.2373 0.9761 0.0707 1
O O16 2 0.2456 0.9248 0.8192 1
O O17 2 0.3145 0.2671 0.5681 1
O O18 2 0.3277 0.5687 0.2103 1
O O19 2 0.3365 0.0607 0.2814 1
O O20 2 0.3520 0.3406 0.8969 1
O O21 2 0.3628 0.5665 0.6316 1
O O22 2 0.4050 0.6308 0.8454 1
] | 5.277 | 0.039 | 0.6867 | 0.0447 |
MP | K4TmP8H18(NO2)8 | data_[K16Tm4P32H72N32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.1351]
_cell_length_b [11.1936]
_cell_length_c [19.2036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K4TmP8H18(NO2)8]
_chemical_formula_sum '[K16 Tm4 P32 H72 N32 O64]'
_cell_volume [4099.8956]
_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 0.1842 0.3796 0.2932 1
K K1 4 0.0000 0.3743 0.7500 1
K K2 4 0.2500 0.2500 0.0000 1
Tm Tm3 4 0.0000 0.2400 0.2500 1
P P4 8 0.0388 0.4280 0.3985 1
P P5 8 0.0398 0.0680 0.1070 1
P P6 8 0.1031 0.3071 0.1133 1
P P7 8 0.1094 0.1784 0.4048 1
H H8 8 0.0315 0.2319 0.8849 1
H H9 8 0.0824 0.1065 0.7606 1
H H10 8 0.1341 0.3563 0.6971 1
H H11 8 0.1483 0.0909 0.9466 1
H H12 8 0.1799 0.4016 0.5646 1
H H13 8 0.1933 0.4180 0.9047 1
H H14 8 0.1990 0.0872 0.2356 1
H H15 8 0.2036 0.1134 0.5855 1
H H16 8 0.2222 0.2001 0.8141 1
N N17 8 0.0393 0.3928 0.0791 1
N N18 8 0.0430 0.0916 0.4211 1
N N19 8 0.0798 0.1816 0.0726 1
N N20 8 0.0918 0.3179 0.4259 1
O O21 8 0.0345 0.0826 0.1861 1
O O22 8 0.0415 0.4221 0.3183 1
O O23 8 0.0625 0.4543 0.9301 1
O O24 8 0.0683 0.0480 0.5827 1
O O25 8 0.0947 0.3051 0.1926 1
O O26 8 0.1057 0.1888 0.3247 1
O O27 8 0.1753 0.3427 0.0953 1
O O28 8 0.1755 0.1360 0.4436 1
] | 0.152 | 1.323 | 0.0883 | 0.5311 |
MP | FeSb6(Pb2Se7)2 | data_[Fe2Sb12Pb8Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.1460]
_cell_length_b [20.1550]
_cell_length_c [16.8416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeSb6(Pb2Se7)2]
_chemical_formula_sum '[Fe2 Sb12 Pb8 Se28]'
_cell_volume [1406.5105]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.5000 0.0000 0.0000 1
Sb Sb1 4 0.0654 0.0658 0.1810 1
Sb Sb2 4 0.0913 0.6601 0.1334 1
Sb Sb3 4 0.0952 0.5494 0.8972 1
Pb Pb4 4 0.4523 0.2365 0.5645 1
Pb Pb5 4 0.4721 0.1346 0.8102 1
Se Se6 4 0.0209 0.5433 0.5929 1
Se Se7 4 0.0436 0.6625 0.8189 1
Se Se8 4 0.0629 0.7269 0.5563 1
Se Se9 4 0.4131 0.2029 0.2719 1
Se Se10 4 0.4456 0.0986 0.4945 1
Se Se11 4 0.4713 0.0034 0.7154 1
Se Se12 4 0.4868 0.6050 0.4220 1
] | 0.21 | 0.045 | 0.1121 | 0.0501 |
MP | LiFe2F7 | data_[Li4Fe8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0048]
_cell_length_b [5.1034]
_cell_length_c [7.4710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe2F7]
_chemical_formula_sum '[Li4 Fe8 F28]'
_cell_volume [493.5048]
_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 0.0711 0.2451 0.3529 1
Fe Fe1 4 0.1814 0.7479 0.1564 1
Fe Fe2 4 0.3933 0.2473 0.7238 1
F F3 4 0.0572 0.5596 0.6884 1
F F4 4 0.1058 0.0547 0.5768 1
F F5 4 0.1766 0.6050 0.4082 1
F F6 4 0.2640 0.0567 0.2484 1
F F7 4 0.3133 0.5625 0.1423 1
F F8 4 0.3919 0.1339 0.9739 1
F F9 4 0.4783 0.5510 0.8006 1
] | 3.145 | 0.021 | 0.5595 | 0.0275 |
MP | SrLaTa2(NO)3 | data_[Sr2La2Ta4N6O6]
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
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7237]
_cell_length_b [5.7332]
_cell_length_c [8.2324]
_cell_angle_alpha [89.9767]
_cell_angle_beta [89.9544]
_cell_angle_gamma [88.8975]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrLaTa2(NO)3]
_chemical_formula_sum '[Sr2 La2 Ta4 N6 O6]'
_cell_volume [270.0989]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0031 0.0165 0.7527 1
Sr Sr1 1 0.5061 0.4862 0.2576 1
La La2 1 0.0060 0.9805 0.2540 1
La La3 1 0.5006 0.5303 0.7588 1
Ta Ta4 1 0.0079 0.5104 0.5123 1
Ta Ta5 1 0.4962 0.9945 0.5095 1
Ta Ta6 1 0.5096 0.0113 0.0099 1
Ta Ta7 1 0.9967 0.4905 0.0121 1
N N8 1 0.0453 0.4947 0.2449 1
N N9 1 0.2318 0.7689 0.5156 1
N N10 1 0.4288 0.0188 0.2446 1
N N11 1 0.5455 0.9733 0.7451 1
N N12 1 0.7765 0.2197 0.0195 1
N N13 1 0.9268 0.5067 0.7442 1
O O14 1 0.2213 0.7740 0.9706 1
O O15 1 0.2770 0.2818 0.9564 1
O O16 1 0.2840 0.2812 0.5361 1
O O17 1 0.7198 0.7239 0.0296 1
O O18 1 0.7296 0.7261 0.4619 1
O O19 1 0.7877 0.2109 0.4648 1
] | 1.156 | 0.02 | 0.3419 | 0.0264 |
MP | CaO | data_[Ca2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0075]
_cell_length_b [4.0075]
_cell_length_c [4.8177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CaO]
_chemical_formula_sum '[Ca2 O2]'
_cell_volume [67.0068]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.7500 1
O O1 2 0.3333 0.6667 0.2500 1
] | 3.12 | 0.104 | 0.5576 | 0.0957 |
MP | LiCo3(OF3)2 | data_[Li2Co6O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
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 [5.4950]
_cell_length_b [4.5921]
_cell_length_c [10.2684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCo3(OF3)2]
_chemical_formula_sum '[Li2 Co6 O4 F12]'
_cell_volume [257.0674]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.0000 0.0000 1
Co Co1 4 0.2301 0.0318 0.2468 1
Co Co2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0263 0.1949 0.6732 1
F F4 4 0.2168 0.6985 0.5745 1
F F5 4 0.2717 0.1962 0.4257 1
F F6 4 0.4707 0.7229 0.3175 1
] | 0.187 | 0.024 | 0.103 | 0.0305 |
MP | Ba2Ni7F18 | data_[Ba2Ni7F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0040]
_cell_length_b [7.3119]
_cell_length_c [7.5552]
_cell_angle_alpha [94.4394]
_cell_angle_beta [93.1027]
_cell_angle_gamma [115.7665]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Ni7F18]
_chemical_formula_sum '[Ba2 Ni7 F18]'
_cell_volume [345.7417]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3139 0.6936 0.6335 1
Ni Ni1 2 0.1811 0.3841 0.1952 1
Ni Ni2 2 0.1895 0.8753 0.1819 1
Ni Ni3 2 0.3944 0.2780 0.8820 1
Ni Ni4 1 0.0000 0.0000 0.5000 1
F F5 2 0.0777 0.2806 0.4255 1
F F6 2 0.0976 0.1278 0.7580 1
F F7 2 0.0997 0.6051 0.2806 1
F F8 2 0.1076 0.7701 0.9273 1
F F9 2 0.2817 0.0073 0.4414 1
F F10 2 0.2939 0.1741 0.1194 1
F F11 2 0.3190 0.5123 0.9737 1
F F12 2 0.4793 0.5591 0.3214 1
F F13 2 0.4956 0.9220 0.1825 1
] | 4.444 | 0.055 | 0.6437 | 0.0585 |
MP | V2B(PO4)3 | data_[V12B6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [14.1568]
_cell_length_b [14.1568]
_cell_length_c [7.6271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [V2B(PO4)3]
_chemical_formula_sum '[V12 B6 P18 O72]'
_cell_volume [1323.7891]
_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
[
V V0 12 0.0250 0.3446 0.0546 1
B B1 2 0.0000 0.0000 0.2500 1
B B2 2 0.3333 0.6667 0.7500 1
B B3 2 0.3333 0.6667 0.2500 1
P P4 6 0.0748 0.8536 0.2500 1
P P5 6 0.1063 0.5898 0.2500 1
P P6 6 0.2215 0.4447 0.7500 1
O O7 12 0.0230 0.7936 0.0812 1
O O8 12 0.0690 0.6171 0.0803 1
O O9 12 0.1593 0.4341 0.5820 1
O O10 6 0.0335 0.1086 0.2500 1
O O11 6 0.0736 0.4677 0.2500 1
O O12 6 0.0976 0.7301 0.7500 1
O O13 6 0.1030 0.3041 0.2500 1
O O14 6 0.2358 0.6651 0.2500 1
O O15 6 0.2399 0.6739 0.7500 1
] | 2.232 | 0.058 | 0.4797 | 0.061 |
MP | BaLi4NiO4 | data_[Ba8Li32Ni8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7372]
_cell_length_b [15.3063]
_cell_length_c [11.2654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaLi4NiO4]
_chemical_formula_sum '[Ba8 Li32 Ni8 O32]'
_cell_volume [939.7120]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0710 0.0606 0.1694 1
Ba Ba1 4 0.3781 0.7051 0.2609 1
Li Li2 4 0.0763 0.5710 0.0445 1
Li Li3 4 0.0910 0.6283 0.7753 1
Li Li4 4 0.1049 0.7371 0.4819 1
Li Li5 4 0.1901 0.1588 0.6180 1
Li Li6 4 0.3254 0.6130 0.6272 1
Li Li7 4 0.3393 0.5288 0.9254 1
Li Li8 4 0.3821 0.0738 0.9728 1
Li Li9 4 0.4451 0.1585 0.4907 1
Ni Ni10 4 0.1977 0.2203 0.8764 1
Ni Ni11 4 0.3685 0.0207 0.7071 1
O O12 4 0.0129 0.0369 0.6336 1
O O13 4 0.0302 0.1130 0.9152 1
O O14 4 0.0506 0.2490 0.6952 1
O O15 4 0.0620 0.1790 0.4397 1
O O16 4 0.4479 0.7016 0.5321 1
O O17 4 0.4504 0.6267 0.8235 1
O O18 4 0.4576 0.5700 0.1029 1
O O19 4 0.4600 0.0077 0.1216 1
] | 2.689 | 0.052 | 0.5225 | 0.056 |
MP | K4Sb2O5 | data_[K16Sb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.3615]
_cell_length_b [6.4503]
_cell_length_c [7.9749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K4Sb2O5]
_chemical_formula_sum '[K16 Sb8 O20]'
_cell_volume [944.5242]
_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 0.0121 0.2500 0.8751 1
K K1 4 0.0133 0.2500 0.3749 1
K K2 4 0.1519 0.7500 0.8749 1
K K3 4 0.1522 0.7500 0.3751 1
Sb Sb4 4 0.1675 0.2500 0.6219 1
Sb Sb5 4 0.1675 0.2500 0.1282 1
O O6 8 0.0983 0.0220 0.6259 1
O O7 8 0.0983 0.0220 0.1241 1
O O8 4 0.1973 0.2500 0.3750 1
] | 2.558 | 0.0 | 0.5109 | 0.0 |
MP | Na2AlB(As2O7)2 | data_[Na8Al4B4As16O56]
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
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6800]
_cell_length_b [21.1152]
_cell_length_c [11.1414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2AlB(As2O7)2]
_chemical_formula_sum '[Na8 Al4 B4 As16 O56]'
_cell_volume [1100.9510]
_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 0.2189 0.5252 0.9156 1
Na Na1 4 0.2223 0.7097 0.4750 1
Al Al2 4 0.2244 0.6773 0.7745 1
B B3 4 0.2015 0.1061 0.1373 1
As As4 4 0.2587 0.1456 0.5343 1
As As5 4 0.2629 0.1070 0.8750 1
As As6 4 0.2731 0.2212 0.2843 1
As As7 4 0.2977 0.5355 0.2917 1
O O8 4 0.0097 0.1045 0.7653 1
O O9 4 0.0149 0.2277 0.8316 1
O O10 4 0.0235 0.1994 0.5965 1
O O11 4 0.0620 0.0472 0.1772 1
O O12 4 0.0976 0.1598 0.2116 1
O O13 4 0.1070 0.1231 0.0126 1
O O14 4 0.1100 0.0822 0.4723 1
O O15 4 0.3556 0.5173 0.1501 1
O O16 4 0.3984 0.0288 0.8891 1
O O17 4 0.4367 0.1930 0.4180 1
O O18 4 0.4535 0.7478 0.3018 1
O O19 4 0.4537 0.6277 0.8756 1
O O20 4 0.4541 0.6571 0.6358 1
O O21 4 0.4843 0.5980 0.3588 1
] | 2.903 | 0.006 | 0.5404 | 0.0101 |
MP | Na4Ti5O12 | data_[Na16Ti20O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7485]
_cell_length_b [8.7748]
_cell_length_c [14.0554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4Ti5O12]
_chemical_formula_sum '[Na16 Ti20 O48]'
_cell_volume [1041.0300]
_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 0.1723 0.3643 0.0800 1
Na Na1 4 0.0000 0.0000 0.0000 1
Na Na2 4 0.0000 0.1091 0.2500 1
Ti Ti3 8 0.0978 0.2603 0.6633 1
Ti Ti4 8 0.1574 0.4963 0.3349 1
Ti Ti5 4 0.2500 0.2500 0.5000 1
O O6 8 0.0377 0.2545 0.5264 1
O O7 8 0.0732 0.4996 0.1823 1
O O8 8 0.1285 0.0515 0.6802 1
O O9 8 0.1385 0.2894 0.8234 1
O O10 8 0.1866 0.2378 0.3527 1
O O11 8 0.2318 0.4707 0.4726 1
] | 2.818 | 0.036 | 0.5334 | 0.042 |
MP | LiGeBO4 | data_[Li4Ge4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [5.3381]
_cell_length_b [5.5222]
_cell_length_c [9.9563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [LiGeBO4]
_chemical_formula_sum '[Li4 Ge4 B4 O16]'
_cell_volume [293.4922]
_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 0.0074 1
Ge Ge1 4 0.0000 0.0000 0.2712 1
B B2 4 0.0000 0.0000 0.7478 1
O O3 8 0.0000 0.2099 0.8493 1
O O4 8 0.2285 0.0000 0.6636 1
] | 2.731 | 0.207 | 0.5261 | 0.16 |
MP | CrPHO5 | data_[Cr2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2062]
_cell_length_b [5.2126]
_cell_length_c [7.2456]
_cell_angle_alpha [105.9689]
_cell_angle_beta [108.8846]
_cell_angle_gamma [99.3535]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrPHO5]
_chemical_formula_sum '[Cr2 P2 H2 O10]'
_cell_volume [171.8923]
_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
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.0000 0.0000 0.5000 1
P P2 2 0.3254 0.6613 0.7734 1
H H3 2 0.3454 0.0041 0.3225 1
O O4 2 0.1098 0.6806 0.8773 1
O O5 2 0.1354 0.9593 0.2678 1
O O6 2 0.2710 0.3540 0.6379 1
O O7 2 0.2970 0.8357 0.6271 1
O O8 2 0.3704 0.2405 0.0644 1
] | 0.922 | 0.028 | 0.3003 | 0.0345 |
MP | HoFe3(BO3)4 | data_[Ho3Fe9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.6519]
_cell_length_b [9.6519]
_cell_length_c [7.6320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [HoFe3(BO3)4]
_chemical_formula_sum '[Ho3 Fe9 B12 O36]'
_cell_volume [615.7321]
_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
[
Ho Ho0 3 0.0000 0.0000 0.5000 1
Fe Fe1 9 0.0000 0.5473 0.5000 1
B B2 9 0.0000 0.4520 0.0000 1
B B3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0202 0.2065 0.6809 1
O O5 9 0.0000 0.5952 0.0000 1
O O6 9 0.0000 0.8565 0.0000 1
] | 2.348 | 0.016 | 0.4912 | 0.0221 |
MP | Sc7CoI12 | data_[Sc21Co3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.1951]
_cell_length_b [15.1951]
_cell_length_c [10.4061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc7CoI12]
_chemical_formula_sum '[Sc21 Co3 I36]'
_cell_volume [2080.7939]
_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
[
Sc Sc0 18 0.0418 0.8927 0.8701 1
Sc Sc1 3 0.0000 0.0000 0.5000 1
Co Co2 3 0.0000 0.0000 0.0000 1
I I3 18 0.0271 0.4387 0.6601 1
I I4 18 0.0500 0.8777 0.3327 1
] | 0.241 | 0.0 | 0.1239 | 0.0 |
MP | Li2MnSO4F3 | data_[Li8Mn4S4O16F12]
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
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 [Pbcn]
_cell_length_a [9.5493]
_cell_length_b [7.4803]
_cell_length_c [7.2939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2MnSO4F3]
_chemical_formula_sum '[Li8 Mn4 S4 O16 F12]'
_cell_volume [521.0200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1986 0.3419 0.2260 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.3333 0.7500 1
O O3 8 0.0836 0.2108 0.6241 1
O O4 8 0.1025 0.4416 0.8456 1
F F5 8 0.1792 0.0920 0.9755 1
F F6 4 0.0000 0.1640 0.2500 1
] | 1.733 | 0.084 | 0.424 | 0.0813 |
MP | Zr2Cu3H32(O8F7)2 | data_[Zr4Cu6H64O32F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5548]
_cell_length_b [10.1537]
_cell_length_c [11.0662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr2Cu3H32(O8F7)2]
_chemical_formula_sum '[Zr4 Cu6 H64 O32 F28]'
_cell_volume [1185.3357]
_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
[
Zr Zr0 4 0.1756 0.5136 0.4812 1
Cu Cu1 4 0.4906 0.1179 0.3790 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
H H3 4 0.0020 0.7336 0.0882 1
H H4 4 0.0541 0.6372 0.1942 1
H H5 4 0.1060 0.6975 0.8775 1
H H6 4 0.1227 0.5626 0.8050 1
H H7 4 0.1824 0.0975 0.6890 1
H H8 4 0.2049 0.1879 0.5749 1
H H9 4 0.2745 0.2477 0.3242 1
H H10 4 0.2775 0.1127 0.2474 1
H H11 4 0.2986 0.0106 0.5602 1
H H12 4 0.3052 0.7228 0.6658 1
H H13 4 0.3110 0.6235 0.9882 1
H H14 4 0.3161 0.7089 0.2928 1
H H15 4 0.3974 0.2031 0.0166 1
H H16 4 0.4489 0.0129 0.8113 1
H H17 4 0.4535 0.6080 0.7622 1
H H18 4 0.4540 0.6678 0.4900 1
O O19 4 0.0040 0.1434 0.3784 1
O O20 4 0.1118 0.6008 0.8872 1
O O21 4 0.1861 0.0958 0.5987 1
O O22 4 0.3207 0.1633 0.3127 1
O O23 4 0.3634 0.5509 0.0211 1
O O24 4 0.3661 0.7423 0.7347 1
O O25 4 0.4833 0.2402 0.0005 1
O O26 4 0.4868 0.0309 0.7322 1
F F27 4 0.0084 0.1173 0.9881 1
F F28 4 0.1394 0.6360 0.3255 1
F F29 4 0.1663 0.5093 0.6709 1
F F30 4 0.1863 0.1157 0.8299 1
F F31 4 0.2323 0.7036 0.5377 1
F F32 4 0.2617 0.1642 0.0461 1
F F33 4 0.3679 0.5359 0.4344 1
] | 0.698 | 0.012 | 0.2538 | 0.0176 |
MP | SiO2 | data_[Si2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.2332]
_cell_length_b [4.2332]
_cell_length_c [2.6935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si2 O4]'
_cell_volume [48.2667]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1932 0.8068 0.5000 1
] | 5.034 | 0.202 | 0.6748 | 0.1572 |
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