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 | TiTlPS5 | data_[Ti2Tl2P2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7469]
_cell_length_b [7.1173]
_cell_length_c [9.4070]
_cell_angle_alpha [106.7803]
_cell_angle_beta [99.7196]
_cell_angle_gamma [91.6131]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiTlPS5]
_chemical_formula_sum '[Ti2 Tl2 P2 S10]'
_cell_volume [424.8657]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.4969 0.7230 0.9995 1
Tl Tl1 2 0.2727 0.3077 0.5580 1
P P2 2 0.2838 0.8941 0.7328 1
S S3 2 0.1746 0.6925 0.8264 1
S S4 2 0.1774 0.1617 0.8303 1
S S5 2 0.2273 0.8100 0.5082 1
S S6 2 0.3453 0.5427 0.1254 1
S S7 2 0.4102 0.0612 0.1693 1
] | 1.175 | 0.003 | 0.345 | 0.0058 |
MP | WOF4 | data_[W8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7814]
_cell_length_b [14.5318]
_cell_length_c [5.4322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [WOF4]
_chemical_formula_sum '[W8 O8 F32]'
_cell_volume [770.9634]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 4 0.0000 0.1864 0.0000 1
W W1 4 0.2394 0.0000 0.7672 1
O O2 8 0.1195 0.0936 0.8809 1
F F3 8 0.1022 0.1891 0.3046 1
F F4 8 0.1142 0.2790 0.8805 1
F F5 8 0.1433 0.4087 0.3483 1
F F6 4 0.1435 0.0000 0.4549 1
F F7 4 0.1585 0.5000 0.9285 1
] | 3.109 | 0.033 | 0.5567 | 0.0392 |
MP | Sr3Li4Nb6O20 | data_[Sr6Li8Nb12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.6587]
_cell_length_b [5.6583]
_cell_length_c [26.6399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sr3Li4Nb6O20]
_chemical_formula_sum '[Sr6 Li8 Nb12 O40]'
_cell_volume [852.9700]
_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 0.4230 1
Sr Sr1 2 0.5000 0.0000 0.0842 1
Sr Sr2 2 0.5000 0.0000 0.9226 1
Li Li3 8 0.2504 0.2495 0.2483 1
Nb Nb4 2 0.0000 0.0000 0.0033 1
Nb Nb5 2 0.0000 0.0000 0.1575 1
Nb Nb6 2 0.0000 0.0000 0.8432 1
Nb Nb7 2 0.5000 0.0000 0.3433 1
Nb Nb8 2 0.5000 0.0000 0.5033 1
Nb Nb9 2 0.5000 0.0000 0.6575 1
O O10 8 0.2498 0.2498 0.3511 1
O O11 8 0.2563 0.2437 0.9964 1
O O12 8 0.2571 0.2429 0.1504 1
O O13 2 0.0000 0.0000 0.0743 1
O O14 2 0.0000 0.0000 0.2286 1
O O15 2 0.0000 0.0000 0.7720 1
O O16 2 0.0000 0.0000 0.9238 1
O O17 2 0.5000 0.0000 0.2720 1
O O18 2 0.5000 0.0000 0.4238 1
O O19 2 0.5000 0.0000 0.5743 1
O O20 2 0.5000 0.0000 0.7286 1
] | 1.289 | 0.036 | 0.363 | 0.042 |
MP | NaMo2H25(C4O5)2 | data_[Na4Mo8H100C32O40]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3603]
_cell_length_b [14.5415]
_cell_length_c [15.0790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaMo2H25(C4O5)2]
_chemical_formula_sum '[Na4 Mo8 H100 C32 O40]'
_cell_volume [2028.6265]
_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 0.2124 0.2246 0.3374 1
Mo Mo1 4 0.0951 0.6998 0.0618 1
Mo Mo2 4 0.4299 0.7016 0.0694 1
H H3 4 0.0067 0.0140 0.6530 1
H H4 4 0.0371 0.0469 0.2515 1
H H5 4 0.0818 0.5808 0.5643 1
H H6 4 0.0828 0.0627 0.8916 1
H H7 4 0.0879 0.2260 0.6450 1
H H8 4 0.0879 0.0968 0.0061 1
H H9 4 0.1386 0.6262 0.4152 1
H H10 4 0.1421 0.5529 0.2210 1
H H11 4 0.1646 0.0257 0.5401 1
H H12 4 0.1867 0.6784 0.7506 1
H H13 4 0.2341 0.7193 0.3732 1
H H14 4 0.2430 0.5253 0.9504 1
H H15 4 0.2698 0.2262 0.0685 1
H H16 4 0.2872 0.6248 0.6732 1
H H17 4 0.3259 0.1741 0.6338 1
H H18 4 0.3307 0.6218 0.4233 1
H H19 4 0.3564 0.0243 0.5446 1
H H20 4 0.3587 0.0436 0.2417 1
H H21 4 0.3795 0.6843 0.7692 1
H H22 4 0.3821 0.2147 0.1752 1
H H23 4 0.3861 0.0595 0.8675 1
H H24 4 0.4067 0.0874 0.9843 1
H H25 4 0.4380 0.5792 0.5710 1
H H26 4 0.4382 0.5109 0.8435 1
H H27 4 0.4498 0.5481 0.2242 1
C C28 4 0.0265 0.5497 0.1927 1
C C29 4 0.0297 0.1057 0.9371 1
C C30 4 0.2381 0.6677 0.4268 1
C C31 4 0.2563 0.5146 0.0235 1
C C32 4 0.2831 0.6850 0.7174 1
C C33 4 0.2927 0.2464 0.6374 1
C C34 4 0.4449 0.0495 0.3001 1
C C35 4 0.4482 0.1015 0.9209 1
O O36 4 0.0167 0.1290 0.3598 1
O O37 4 0.0255 0.6723 0.9508 1
O O38 4 0.0338 0.1987 0.9095 1
O O39 4 0.1696 0.2439 0.1831 1
O O40 4 0.2526 0.7089 0.5137 1
O O41 4 0.2635 0.6005 0.0701 1
O O42 4 0.2773 0.7311 0.1676 1
O O43 4 0.4250 0.1330 0.3454 1
O O44 4 0.4314 0.1954 0.8971 1
O O45 4 0.4586 0.6688 0.9634 1
] | 2.678 | 0.208 | 0.5215 | 0.1606 |
MP | BeCN2 | data_[Be4C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [3.7637]
_cell_length_b [3.7637]
_cell_length_c [6.9861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BeCN2]
_chemical_formula_sum '[Be4 C4 N8]'
_cell_volume [98.9587]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.5000 1
N N2 8 0.2046 0.7500 0.6250 1
] | 3.851 | 0.003 | 0.6084 | 0.0058 |
MP | NaCaAlSi2O7 | data_[Na4Ca4Al4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
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 [P-42_1m]
_cell_length_a [7.6424]
_cell_length_b [7.6424]
_cell_length_c [9.7157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [NaCaAlSi2O7]
_chemical_formula_sum '[Na4 Ca4 Al4 Si8 O28]'
_cell_volume [567.4617]
_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 0.1401 0.6401 0.5191 1
Ca Ca1 4 0.1381 0.6381 0.0278 1
Al Al2 2 0.0000 0.0000 0.0000 1
Al Al3 2 0.0000 0.0000 0.5000 1
Si Si4 4 0.1489 0.3511 0.3145 1
Si Si5 4 0.1491 0.3509 0.8015 1
O O6 8 0.0786 0.1777 0.8960 1
O O7 8 0.0830 0.1676 0.3869 1
O O8 4 0.1483 0.3517 0.1467 1
O O9 4 0.1628 0.3372 0.6428 1
O O10 2 0.0000 0.5000 0.3580 1
O O11 2 0.0000 0.5000 0.8527 1
] | 3.936 | 0.239 | 0.6138 | 0.1776 |
MP | Fe2SiO4 | data_[Fe8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8856]
_cell_length_b [10.5892]
_cell_length_c [7.8495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2SiO4]
_chemical_formula_sum '[Fe8 Si4 O16]'
_cell_volume [319.7514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2685 0.7204 0.7493 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
Si Si3 4 0.1739 0.0958 0.2480 1
O O4 4 0.0325 0.5489 0.7428 1
O O5 4 0.1766 0.6681 0.4609 1
O O6 4 0.2461 0.1590 0.4660 1
O O7 4 0.4939 0.5937 0.2549 1
] | 2.761 | 0.006 | 0.5286 | 0.0101 |
MP | Cs3CuTeS9 | data_[Cs24Cu8Te8S72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [21.8785]
_cell_length_b [13.5446]
_cell_length_c [12.3296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs3CuTeS9]
_chemical_formula_sum '[Cs24 Cu8 Te8 S72]'
_cell_volume [3653.6898]
_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 16 0.1503 0.2038 0.6762 1
Cs Cs1 8 0.0000 0.0362 0.1660 1
Cu Cu2 8 0.0682 0.0000 0.5000 1
Te Te3 8 0.0000 0.2313 0.4252 1
S S4 16 0.0839 0.1635 0.9557 1
S S5 16 0.1239 0.4409 0.8563 1
S S6 16 0.2038 0.1282 0.4027 1
S S7 16 0.2272 0.0240 0.0809 1
S S8 8 0.0000 0.1179 0.5807 1
] | 1.329 | 0.004 | 0.3691 | 0.0073 |
MP | AlVO3 | data_[Al6V6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [4.9612]
_cell_length_b [4.9612]
_cell_length_c [13.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AlVO3]
_chemical_formula_sum '[Al6 V6 O18]'
_cell_volume [291.3957]
_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
[
Al Al0 6 0.0000 0.0000 0.1497 1
V V1 6 0.0000 0.0000 0.3524 1
O O2 18 0.0150 0.3124 0.7545 1
] | 1.569 | 0.02 | 0.403 | 0.0264 |
MP | Hg9Bi2(AsBr3)4 | data_[Hg36Bi8As16Br48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_3]
_cell_length_a [11.2311]
_cell_length_b [11.2311]
_cell_length_c [29.2092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [78]
_chemical_formula_structural [Hg9Bi2(AsBr3)4]
_chemical_formula_sum '[Hg36 Bi8 As16 Br48]'
_cell_volume [3684.3934]
_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
[
Hg Hg0 4 0.0271 0.2684 0.0740 1
Hg Hg1 4 0.0296 0.8972 0.8901 1
Hg Hg2 4 0.1085 0.8047 0.4504 1
Hg Hg3 4 0.1358 0.7331 0.7038 1
Hg Hg4 4 0.1659 0.4256 0.9491 1
Hg Hg5 4 0.1674 0.4680 0.4985 1
Hg Hg6 4 0.2445 0.5740 0.1329 1
Hg Hg7 4 0.3101 0.5499 0.8206 1
Hg Hg8 4 0.4396 0.5105 0.6942 1
Bi Bi9 4 0.1341 0.2261 0.7590 1
Bi Bi10 4 0.1871 0.4315 0.3130 1
As As11 4 0.0133 0.1615 0.1515 1
As As12 4 0.0149 0.6354 0.4963 1
As As13 4 0.3243 0.6583 0.7440 1
As As14 4 0.3492 0.4518 0.8982 1
Br Br15 4 0.0098 0.2119 0.5059 1
Br Br16 4 0.0295 0.5180 0.1239 1
Br Br17 4 0.0473 0.4794 0.7690 1
Br Br18 4 0.0637 0.2010 0.2928 1
Br Br19 4 0.0650 0.4139 0.3979 1
Br Br20 4 0.0948 0.8345 0.2296 1
Br Br21 4 0.1025 0.2055 0.8514 1
Br Br22 4 0.2035 0.2317 0.6486 1
Br Br23 4 0.2894 0.6530 0.3357 1
Br Br24 4 0.2973 0.3934 0.2221 1
Br Br25 4 0.2999 0.6124 0.0208 1
Br Br26 4 0.3024 0.6190 0.5996 1
] | 1.198 | 0.0 | 0.3487 | 0.0 |
MP | Nd10S19 | data_[Nd20S38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [8.9643]
_cell_length_b [8.9643]
_cell_length_c [16.2383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Nd10S19]
_chemical_formula_sum '[Nd20 S38]'
_cell_volume [1304.8989]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0983 0.2092 0.1277 1
Nd Nd1 8 0.1045 0.1946 0.6472 1
Nd Nd2 4 0.0000 0.5000 0.3645 1
S S3 8 0.0541 0.7198 0.4991 1
S S4 8 0.0982 0.2008 0.8237 1
S S5 8 0.1017 0.1969 0.3119 1
S S6 8 0.1389 0.6729 1.0000 1
S S7 4 0.0000 0.5000 0.1842 1
S S8 2 0.0000 0.0000 0.0000 1
] | 0.2 | 0.0 | 0.1082 | 0.0 |
MP | Co(PO3)3 | data_[Co4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4606]
_cell_length_b [9.4637]
_cell_length_c [9.5546]
_cell_angle_alpha [109.3402]
_cell_angle_beta [105.3493]
_cell_angle_gamma [108.4171]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co(PO3)3]
_chemical_formula_sum '[Co4 P12 O36]'
_cell_volume [697.6259]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.1076 0.3041 0.2066 1
Co Co1 2 0.2579 0.7763 0.7277 1
P P2 2 0.0022 0.6058 0.3521 1
P P3 2 0.0635 0.7969 0.1693 1
P P4 2 0.1859 0.0931 0.9220 1
P P5 2 0.2981 0.4365 0.5932 1
P P6 2 0.4313 0.6657 0.3044 1
P P7 2 0.4904 0.8423 0.0976 1
O O8 2 0.0147 0.6318 0.2006 1
O O9 2 0.0325 0.5749 0.6866 1
O O10 2 0.0333 0.7233 0.9897 1
O O11 2 0.0918 0.1645 0.8209 1
O O12 2 0.1263 0.9074 0.8161 1
O O13 2 0.1466 0.7378 0.5094 1
O O14 2 0.1546 0.3664 0.6477 1
O O15 2 0.1744 0.1399 0.0840 1
O O16 2 0.2223 0.9335 0.2909 1
O O17 2 0.2362 0.3268 0.4123 1
O O18 2 0.2718 0.5131 0.2405 1
O O19 2 0.3541 0.6211 0.6484 1
O O20 2 0.3566 0.8042 0.9423 1
O O21 2 0.3694 0.1969 0.9499 1
O O22 2 0.4157 0.6987 0.1427 1
O O23 2 0.4299 0.4046 0.6995 1
O O24 2 0.4353 0.9839 0.7670 1
O O25 2 0.4871 0.8159 0.4540 1
] | 0.144 | 0.048 | 0.0848 | 0.0526 |
MP | NaH4Au(Br2O)2 | data_[Na4H16Au4Br16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4170]
_cell_length_b [7.6069]
_cell_length_c [9.4907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaH4Au(Br2O)2]
_chemical_formula_sum '[Na4 H16 Au4 Br16 O8]'
_cell_volume [968.6415]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0150 0.7500 0.0425 1
H H1 8 0.1325 0.5072 0.8656 1
H H2 8 0.1749 0.0220 0.0158 1
Au Au3 4 0.0631 0.7500 0.5118 1
Br Br4 4 0.0463 0.2500 0.2783 1
Br Br5 4 0.0867 0.2500 0.6422 1
Br Br6 4 0.1730 0.7500 0.3016 1
Br Br7 4 0.2119 0.7500 0.6680 1
O O8 8 0.1127 0.0012 0.9652 1
] | 1.117 | 0.005 | 0.3354 | 0.0088 |
MP | LiVRu2 | data_[Li2V2Ru4]
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
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5036]
_cell_length_b [10.1726]
_cell_length_c [14.3547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiVRu2]
_chemical_formula_sum '[Li2 V2 Ru4]'
_cell_volume [1387.7658]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
V V1 2 0.0000 0.5000 0.5000 1
Ru Ru2 4 0.2161 0.5000 0.5000 1
] | 0.313 | 2.883 | 0.1491 | 0.7772 |
MP | ZnSO11 | data_[Zn4S4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1784]
_cell_length_b [11.1905]
_cell_length_c [13.0875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZnSO11]
_chemical_formula_sum '[Zn4 S4 O44]'
_cell_volume [1051.3219]
_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
[
Zn Zn0 4 0.0864 0.0585 0.1276 1
S S1 4 0.0765 0.2345 0.6738 1
O O2 4 0.0029 0.3537 0.6712 1
O O3 4 0.0252 0.2159 0.1407 1
O O4 4 0.0375 0.8516 0.4979 1
O O5 4 0.0711 0.9307 0.0439 1
O O6 4 0.0740 0.4360 0.0291 1
O O7 4 0.0857 0.1643 0.5818 1
O O8 4 0.1480 0.1863 0.7677 1
O O9 4 0.1486 0.0248 0.2639 1
O O10 4 0.2410 0.4642 0.2991 1
O O11 4 0.2412 0.3542 0.2920 1
O O12 4 0.2439 0.4076 0.0493 1
] | 0.136 | 0.927 | 0.0813 | 0.4346 |
MP | Cd(PbN)2 | data_[Cd1Pb2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5016]
_cell_length_b [3.5016]
_cell_length_c [9.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cd(PbN)2]
_chemical_formula_sum '[Cd1 Pb2 N2]'
_cell_volume [99.0350]
_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
[
Cd Cd0 1 0.0000 0.0000 0.5000 1
Pb Pb1 2 0.3333 0.6667 0.7994 1
N N2 2 0.3333 0.6667 0.3392 1
] | 0.085 | 0.384 | 0.0569 | 0.2478 |
MP | Li4Ti3Co3(WO8)2 | data_[Li8Ti6Co6W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3458]
_cell_length_b [5.9914]
_cell_length_c [9.8276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Co3(WO8)2]
_chemical_formula_sum '[Li8 Ti6 Co6 W4 O32]'
_cell_volume [609.0841]
_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 0.0045 0.0000 0.4916 1
Li Li1 2 0.1647 0.5000 0.9049 1
Li Li2 2 0.3343 0.0000 0.4073 1
Li Li3 2 0.4944 0.5000 0.9834 1
Ti Ti4 4 0.0907 0.2504 0.2156 1
Ti Ti5 2 0.1800 0.0000 0.7326 1
Co Co6 4 0.4168 0.2389 0.7116 1
Co Co7 2 0.3217 0.5000 0.2109 1
W W8 2 0.1707 0.5000 0.4903 1
W W9 2 0.3453 0.0000 0.9896 1
O O10 4 0.0915 0.2631 0.5862 1
O O11 4 0.2338 0.2742 0.3500 1
O O12 4 0.2519 0.2152 0.8525 1
O O13 4 0.4188 0.2500 0.0897 1
O O14 2 0.0039 0.0000 0.3024 1
O O15 2 0.0075 0.0000 0.7934 1
O O16 2 0.0222 0.5000 0.3400 1
O O17 2 0.1479 0.5000 0.1058 1
O O18 2 0.1703 0.0000 0.1067 1
O O19 2 0.3193 0.0000 0.6083 1
O O20 2 0.3313 0.5000 0.5795 1
O O21 2 0.4837 0.0000 0.8504 1
] | 0.047 | 0.072 | 0.0359 | 0.0722 |
MP | KIn(GeO3)2 | data_[K4In4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5177]
_cell_length_b [9.6482]
_cell_length_c [5.7238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KIn(GeO3)2]
_chemical_formula_sum '[K4 In4 Ge8 O24]'
_cell_volume [560.3668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3118 0.2500 1
In In1 4 0.0000 0.1040 0.7500 1
Ge Ge2 8 0.2155 0.4110 0.7919 1
O O3 8 0.1099 0.0717 0.1290 1
O O4 8 0.1498 0.4844 0.0239 1
O O5 8 0.1514 0.2461 0.7149 1
] | 2.314 | 0.009 | 0.4879 | 0.014 |
MP | BaCdSnS4 | data_[Ba32Cd32Sn32S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [22.0197]
_cell_length_b [22.3643]
_cell_length_c [13.3322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BaCdSnS4]
_chemical_formula_sum '[Ba32 Cd32 Sn32 S128]'
_cell_volume [6565.5262]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.0015 0.2478 0.2474 1
Ba Ba1 8 0.0000 0.0000 0.2496 1
Ba Ba2 8 0.0000 0.0000 0.7455 1
Cd Cd3 16 0.0742 0.3747 0.5298 1
Cd Cd4 16 0.1113 0.3757 0.9991 1
Sn Sn5 16 0.0686 0.1250 0.4595 1
Sn Sn6 16 0.1115 0.1247 0.9990 1
S S7 16 0.0284 0.3757 0.8706 1
S S8 16 0.0314 0.1238 0.1211 1
S S9 16 0.0419 0.1263 0.6344 1
S S10 16 0.0449 0.3744 0.3482 1
S S11 16 0.1198 0.2089 0.8845 1
S S12 16 0.1202 0.0415 0.8823 1
S S13 16 0.1215 0.0407 0.3850 1
S S14 16 0.1215 0.2089 0.3831 1
] | 2.196 | 0.0 | 0.476 | 0.0 |
MP | CsNa5(FeO3)2 | data_[Cs16Na80Fe32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.1329]
_cell_length_b [13.2219]
_cell_length_c [20.3377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [CsNa5(FeO3)2]
_chemical_formula_sum '[Cs16 Na80 Fe32 O96]'
_cell_volume [3531.4699]
_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
[
Cs Cs0 16 0.1038 0.1427 0.1254 1
Na Na1 16 0.0047 0.2423 0.2625 1
Na Na2 16 0.0053 0.2474 0.4934 1
Na Na3 16 0.1054 0.1425 0.6557 1
Na Na4 8 0.0000 0.0000 0.2625 1
Na Na5 8 0.0000 0.0000 0.5044 1
Na Na6 8 0.0000 0.0000 0.7427 1
Na Na7 8 0.0000 0.0000 0.9982 1
Fe Fe8 16 0.0822 0.1220 0.3787 1
Fe Fe9 16 0.1229 0.4188 0.1203 1
O O10 16 0.0185 0.2682 0.8785 1
O O11 16 0.0971 0.3761 0.7082 1
O O12 16 0.0986 0.3732 0.5484 1
O O13 16 0.1156 0.3418 0.1972 1
O O14 16 0.1220 0.1101 0.7853 1
O O15 8 0.0000 0.0000 0.3828 1
O O16 8 0.0000 0.0000 0.6233 1
] | 2.261 | 0.004 | 0.4826 | 0.0073 |
MP | CsLuP2O7 | data_[Cs4Lu4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9580]
_cell_length_b [10.8026]
_cell_length_c [8.7824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsLuP2O7]
_chemical_formula_sum '[Cs4 Lu4 P8 O28]'
_cell_volume [731.0313]
_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 0.1997 0.6944 0.0499 1
Lu Lu1 4 0.2378 0.0996 0.2540 1
P P2 4 0.1309 0.0958 0.8243 1
P P3 4 0.4272 0.1290 0.6823 1
O O4 4 0.0014 0.5027 0.7691 1
O O5 4 0.0870 0.2283 0.7632 1
O O6 4 0.1551 0.0849 0.0007 1
O O7 4 0.3166 0.0578 0.7902 1
O O8 4 0.3332 0.1031 0.5115 1
O O9 4 0.3924 0.5701 0.7680 1
O O10 4 0.4358 0.2335 0.2263 1
] | 5.27 | 0.0 | 0.6863 | 0.0 |
MP | MgMn2O4 | data_[Mg4Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [3.1079]
_cell_length_b [10.0846]
_cell_length_c [9.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [MgMn2O4]
_chemical_formula_sum '[Mg4 Mn8 O16]'
_cell_volume [292.8007]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0905 0.2500 1
Mn Mn1 8 0.0985 0.3656 0.4301 1
O O2 8 0.1818 0.2719 0.6162 1
O O3 4 0.0000 0.4632 0.2500 1
O O4 4 0.0026 0.0000 0.0000 1
] | 1.085 | 0.058 | 0.3299 | 0.061 |
MP | CdSeO4 | data_[Cd4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7180]
_cell_length_b [7.1814]
_cell_length_c [8.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdSeO4]
_chemical_formula_sum '[Cd4 Se4 O16]'
_cell_volume [320.6252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1904 0.6444 0.2797 1
Se Se1 4 0.3099 0.1640 0.1962 1
O O2 4 0.1185 0.1501 0.6037 1
O O3 4 0.1681 0.0044 0.2447 1
O O4 4 0.3476 0.1016 0.0218 1
O O5 4 0.3922 0.7085 0.1090 1
] | 1.983 | 0.061 | 0.4533 | 0.0635 |
MP | Cd2Ni2C8N12O | data_[Cd4Ni4C16N24O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.4883]
_cell_length_b [14.7942]
_cell_length_c [10.1972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cd2Ni2C8N12O]
_chemical_formula_sum '[Cd4 Ni4 C16 N24 O2]'
_cell_volume [1129.6829]
_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 4 0.0000 0.2500 0.9998 1
Ni Ni1 2 0.0000 0.0000 0.4585 1
Ni Ni2 2 0.0000 0.5000 0.5404 1
C C3 8 0.1753 0.0888 0.4632 1
C C4 8 0.1754 0.4112 0.5366 1
N N5 8 0.2149 0.1447 0.0292 1
N N6 8 0.2151 0.3553 0.9709 1
N N7 4 0.0000 0.2230 0.7458 1
N N8 4 0.0000 0.2776 0.2542 1
O O9 2 0.0000 0.5000 0.2066 1
] | 1.002 | 1.281 | 0.3152 | 0.5219 |
MP | Rb2O | data_[Rb8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3036]
_cell_length_b [4.7364]
_cell_length_c [8.8139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2O]
_chemical_formula_sum '[Rb8 O4]'
_cell_volume [304.8983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0098 0.2500 0.8458 1
Rb Rb1 4 0.1350 0.2500 0.4111 1
O O2 4 0.2420 0.2500 0.0921 1
] | 1.646 | 0.032 | 0.413 | 0.0383 |
MP | Ba4ZrO6 | data_[Ba24Zr6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.5526]
_cell_length_b [10.5526]
_cell_length_c [13.0670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba4ZrO6]
_chemical_formula_sum '[Ba24 Zr6 O36]'
_cell_volume [1260.1757]
_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
[
Ba Ba0 18 0.0000 0.3641 0.7500 1
Ba Ba1 6 0.0000 0.0000 0.2500 1
Zr Zr2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0224 0.8456 0.4033 1
] | 3.227 | 0.054 | 0.5656 | 0.0577 |
MP | K2NaNb2Fe7Si8H4O31 | data_[K2Na1Nb2Fe7Si8H4O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5052]
_cell_length_b [11.8445]
_cell_length_c [12.1013]
_cell_angle_alpha [112.8507]
_cell_angle_beta [102.6486]
_cell_angle_gamma [94.7910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2NaNb2Fe7Si8H4O31]
_chemical_formula_sum '[K2 Na1 Nb2 Fe7 Si8 H4 O31]'
_cell_volume [696.9305]
_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 2 0.3726 0.5089 0.2423 1
Na Na1 1 0.0000 0.5000 0.5000 1
Nb Nb2 2 0.4300 0.3164 0.4172 1
Fe Fe3 2 0.0834 0.0187 0.1516 1
Fe Fe4 2 0.2251 0.0154 0.4318 1
Fe Fe5 2 0.3568 0.9774 0.7047 1
Fe Fe6 1 0.5000 0.0000 0.0000 1
Si Si7 2 0.0080 0.7431 0.4332 1
Si Si8 2 0.1206 0.2365 0.8218 1
Si Si9 2 0.1760 0.7341 0.7798 1
Si Si10 2 0.3202 0.7590 0.0525 1
H H11 2 0.2407 0.1858 0.0780 1
H H12 2 0.4609 0.8215 0.3470 1
O O13 2 0.0661 0.0844 0.7571 1
O O14 2 0.0756 0.8939 0.5170 1
O O15 2 0.0810 0.2948 0.7188 1
O O16 2 0.0811 0.7079 0.0952 1
O O17 2 0.1164 0.3306 0.2964 1
O O18 2 0.1961 0.0954 0.0353 1
O O19 2 0.2297 0.8849 0.8217 1
O O20 2 0.2311 0.3233 0.5404 1
O O21 2 0.2369 0.6957 0.9003 1
O O22 2 0.2457 0.6747 0.4540 1
O O23 2 0.3550 0.1225 0.3355 1
O O24 2 0.3627 0.6672 0.6966 1
O O25 2 0.3782 0.9099 0.1112 1
O O26 2 0.4201 0.2945 0.9066 1
O O27 2 0.4862 0.0885 0.6134 1
O O28 1 0.5000 0.5000 0.5000 1
] | 0.112 | 0.013 | 0.0702 | 0.0188 |
MP | KSrB5O9 | data_[K4Sr4B20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
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 [6.7449]
_cell_length_b [8.0733]
_cell_length_c [14.3983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSrB5O9]
_chemical_formula_sum '[K4 Sr4 B20 O36]'
_cell_volume [782.9173]
_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 0.4987 0.6551 0.0993 1
Sr Sr1 4 0.0775 0.0164 0.7602 1
B B2 4 0.0609 0.2160 0.4385 1
B B3 4 0.1673 0.6976 0.9348 1
B B4 4 0.1925 0.2213 0.1033 1
B B5 4 0.3842 0.0065 0.1938 1
B B6 4 0.4644 0.7162 0.8273 1
O O7 4 0.0174 0.7370 0.8693 1
O O8 4 0.0899 0.2036 0.3470 1
O O9 4 0.1266 0.6745 0.0273 1
O O10 4 0.2082 0.2323 0.0029 1
O O11 4 0.2215 0.0481 0.1366 1
O O12 4 0.3280 0.1681 0.6576 1
O O13 4 0.3601 0.6786 0.9131 1
O O14 4 0.3620 0.6318 0.7471 1
O O15 4 0.4443 0.6012 0.3028 1
] | 5.373 | 0.0 | 0.6912 | 0.0 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.7635]
_cell_length_b [6.9154]
_cell_length_c [9.5412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [314.3051]
_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 0.0079 0.0949 0.0321 1
Fe Fe1 4 0.0443 0.2316 0.6859 1
P P2 4 0.0937 0.0031 0.3461 1
O O3 4 0.2132 0.1688 0.4402 1
O O4 4 0.2155 0.8046 0.3935 1
O O5 4 0.2303 0.5033 0.1576 1
O O6 4 0.2344 0.0350 0.1987 1
] | 3.848 | 0.076 | 0.6083 | 0.0752 |
MP | Y2Ti3(SiO4)3 | data_[Y16Ti24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.3371]
_cell_length_b [12.3371]
_cell_length_c [12.3371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y2Ti3(SiO4)3]
_chemical_formula_sum '[Y16 Ti24 Si24 O96]'
_cell_volume [1877.7391]
_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
[
Y Y0 16 0.0000 0.0000 0.0000 1
Ti Ti1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0387 0.0606 0.6668 1
] | 0.318 | 0.326 | 0.1508 | 0.2213 |
MP | SnF2 | data_[Sn4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.2302]
_cell_length_b [5.2302]
_cell_length_c [8.4917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [SnF2]
_chemical_formula_sum '[Sn4 F8]'
_cell_volume [232.2884]
_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 0.0038 0.0038 0.5000 1
F F1 8 0.1421 0.2567 0.1715 1
] | 3.249 | 0.006 | 0.5673 | 0.0101 |
MP | Bi(WBr3)3 | data_[Bi4W12Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0203]
_cell_length_b [13.3860]
_cell_length_c [13.0207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi(WBr3)3]
_chemical_formula_sum '[Bi4 W12 Br36]'
_cell_volume [1706.8716]
_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
[
Bi Bi0 4 0.0106 0.1421 0.0994 1
W W1 4 0.3593 0.0639 0.5489 1
W W2 4 0.4064 0.6221 0.9955 1
W W3 4 0.4101 0.0269 0.3612 1
Br Br4 4 0.0238 0.6888 0.2089 1
Br Br5 4 0.0775 0.0489 0.8827 1
Br Br6 4 0.1592 0.1483 0.6203 1
Br Br7 4 0.1783 0.5331 0.9055 1
Br Br8 4 0.2820 0.7004 0.4957 1
Br Br9 4 0.2923 0.0678 0.1614 1
Br Br10 4 0.3569 0.5836 0.1844 1
Br Br11 4 0.3631 0.2124 0.4151 1
Br Br12 4 0.4572 0.6580 0.8068 1
] | 1.968 | 0.009 | 0.4516 | 0.014 |
MP | Li3Co4SbO8 | data_[Li6Co8Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3094]
_cell_length_b [6.1606]
_cell_length_c [6.1784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Co4SbO8]
_chemical_formula_sum '[Li6 Co8 Sb2 O16]'
_cell_volume [318.5173]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.5000 1
Co Co3 2 0.0000 0.0000 0.0000 1
Co Co4 2 0.0000 0.5000 0.5000 1
Sb Sb5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0039 0.2672 0.7715 1
O O7 4 0.2402 0.5000 0.2447 1
O O8 4 0.2499 0.5000 0.7308 1
] | 1.259 | 0.021 | 0.3584 | 0.0275 |
MP | AuCS2Cl3 | data_[Au8C8S16Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5300]
_cell_length_b [10.7122]
_cell_length_c [11.6200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AuCS2Cl3]
_chemical_formula_sum '[Au8 C8 S16 Cl24]'
_cell_volume [1674.2441]
_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
[
Au Au0 8 0.1685 0.1226 0.0384 1
C C1 8 0.0252 0.2733 0.0491 1
S S2 8 0.0032 0.1638 0.5689 1
S S3 8 0.1478 0.2847 0.1600 1
Cl Cl4 8 0.0613 0.3635 0.4455 1
Cl Cl5 8 0.1585 0.6084 0.3313 1
Cl Cl6 8 0.1598 0.0362 0.3954 1
] | 1.991 | 0.029 | 0.4542 | 0.0354 |
MP | Ba2ZnSn | data_[Ba4Zn2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.4506]
_cell_length_b [13.6585]
_cell_length_c [19.2684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2ZnSn]
_chemical_formula_sum '[Ba4 Zn2 Sn2]'
_cell_volume [3539.8870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2358 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Sn Sn2 2 0.0000 0.5000 0.5000 1
] | 0.087 | 1.578 | 0.0579 | 0.583 |
MP | Hg3(PS4)2 | data_[Hg12P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.0419]
_cell_length_b [11.0419]
_cell_length_c [11.0419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Hg3(PS4)2]
_chemical_formula_sum '[Hg12 P8 S32]'
_cell_volume [1346.2531]
_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
[
Hg Hg0 12 0.0872 0.7202 0.6278 1
P P1 4 0.0856 0.5856 0.9144 1
P P2 4 0.1335 0.1335 0.1335 1
S S3 12 0.0131 0.2284 0.2422 1
S S4 12 0.0246 0.2070 0.6829 1
S S5 4 0.0181 0.9819 0.4819 1
S S6 4 0.0260 0.0260 0.0260 1
] | 1.609 | 0.029 | 0.4082 | 0.0354 |
MP | CsMg30GaO32 | data_[Cs1Mg30Ga1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6865]
_cell_length_b [8.6865]
_cell_length_c [8.5985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsMg30GaO32]
_chemical_formula_sum '[Cs1 Mg30 Ga1 O32]'
_cell_volume [648.7969]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2586 0.2517 1
Mg Mg2 8 0.2505 0.5000 0.2493 1
Mg Mg3 4 0.2511 0.2511 0.5000 1
Mg Mg4 4 0.2549 0.2549 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Ga Ga9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2486 0.2486 0.2499 1
O O11 4 0.0000 0.2517 0.5000 1
O O12 4 0.0000 0.2847 0.0000 1
O O13 4 0.0000 0.5000 0.2581 1
O O14 4 0.2505 0.5000 0.5000 1
O O15 4 0.2566 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2900 1
O O17 2 0.5000 0.5000 0.2523 1
] | 3.082 | 0.116 | 0.5546 | 0.104 |
MP | LiBeH3 | data_[Li12Be12H36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0542]
_cell_length_b [6.1658]
_cell_length_c [13.2122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBeH3]
_chemical_formula_sum '[Li12 Be12 H36]'
_cell_volume [488.7928]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0105 0.1190 0.7523 1
Li Li1 4 0.2393 0.6178 0.0932 1
Li Li2 4 0.2528 0.1276 0.1010 1
Be Be3 4 0.2242 0.1657 0.4082 1
Be Be4 4 0.2285 0.5933 0.4123 1
Be Be5 4 0.4343 0.6176 0.8138 1
H H6 4 0.0260 0.1203 0.3413 1
H H7 4 0.0272 0.6442 0.3485 1
H H8 4 0.1973 0.1311 0.5102 1
H H9 4 0.2253 0.6234 0.5179 1
H H10 4 0.2924 0.1199 0.8841 1
H H11 4 0.2925 0.6170 0.7188 1
H H12 4 0.3316 0.1187 0.6940 1
H H13 4 0.4225 0.6956 0.3801 1
H H14 4 0.4243 0.0644 0.3825 1
] | 4.918 | 0.002 | 0.669 | 0.0042 |
MP | LiSm(MoO4)2 | data_[Li2Sm2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0927]
_cell_length_b [5.9516]
_cell_length_c [11.0983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiSm(MoO4)2]
_chemical_formula_sum '[Li2 Sm2 Mo4 O16]'
_cell_volume [310.3560]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2841 0.7500 1
Sm Sm1 2 0.5000 0.2874 0.2500 1
Mo Mo2 4 0.2653 0.1827 0.5223 1
O O3 4 0.1418 0.1040 0.0931 1
O O4 4 0.2228 0.3755 0.6372 1
O O5 4 0.2810 0.3645 0.3948 1
O O6 4 0.3640 0.0890 0.8850 1
] | 3.066 | 0.028 | 0.5534 | 0.0345 |
MP | Cs2InGaBr6 | data_[Cs8In4Ga4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4478]
_cell_length_b [11.4478]
_cell_length_c [11.4478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InGaBr6]
_chemical_formula_sum '[Cs8 In4 Ga4 Br24]'
_cell_volume [1500.2719]
_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
In In1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2611 1
] | 1.244 | 0.033 | 0.3561 | 0.0392 |
MP | MnBe2Fe2(P2O11)2 | data_[Mn3Be6Fe6P12O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
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 [P3_1]
_cell_length_a [9.9699]
_cell_length_b [9.9699]
_cell_length_c [16.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [MnBe2Fe2(P2O11)2]
_chemical_formula_sum '[Mn3 Be6 Fe6 P12 O66]'
_cell_volume [1447.6401]
_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 0.0168 0.0623 0.8008 1
Be Be1 3 0.0998 0.7845 0.9395 1
Be Be2 3 0.2984 0.2209 0.0638 1
Fe Fe3 3 0.1245 0.5700 0.5722 1
Fe Fe4 3 0.5323 0.4216 0.4563 1
P P5 3 0.0949 0.3129 0.1336 1
P P6 3 0.1771 0.8162 0.1090 1
P P7 3 0.3201 0.1194 0.2030 1
P P8 3 0.3733 0.2033 0.8955 1
O O9 3 0.0139 0.6880 0.1331 1
O O10 3 0.0313 0.2061 0.4845 1
O O11 3 0.0362 0.4013 0.0865 1
O O12 3 0.0736 0.8630 0.7480 1
O O13 3 0.1070 0.8930 0.3792 1
O O14 3 0.1120 0.3623 0.7217 1
O O15 3 0.1592 0.3425 0.3527 1
O O16 3 0.1894 0.0513 0.5821 1
O O17 3 0.1899 0.7844 0.8634 1
O O18 3 0.1934 0.5054 0.4746 1
O O19 3 0.2045 0.4656 0.6704 1
O O20 3 0.2216 0.0522 0.8502 1
O O21 3 0.2327 0.1702 0.2595 1
O O22 3 0.2512 0.5067 0.9398 1
O O23 3 0.3335 0.1794 0.9834 1
O O24 3 0.3344 0.1150 0.5818 1
O O25 3 0.3732 0.3405 0.8590 1
O O26 3 0.4018 0.2376 0.1362 1
O O27 3 0.4148 0.0641 0.2453 1
O O28 3 0.5118 0.1816 0.8785 1
O O29 3 0.5400 0.2391 0.4044 1
O O30 3 0.6135 0.3640 0.3586 1
] | 0.009 | 0.649 | 0.0097 | 0.3498 |
MP | K2CuAs | data_[K8Cu4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.1136]
_cell_length_b [7.6129]
_cell_length_c [5.9314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2CuAs]
_chemical_formula_sum '[K8 Cu4 As4]'
_cell_volume [456.6827]
_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 0.1696 0.1479 0.7500 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
As As2 4 0.0000 0.2595 0.2500 1
] | 1.067 | 0.0 | 0.3268 | 0.0 |
MP | BiF3 | data_[Bi4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5475]
_cell_length_b [7.1037]
_cell_length_c [5.0104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiF3]
_chemical_formula_sum '[Bi4 F12]'
_cell_volume [233.0412]
_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
[
Bi Bi0 4 0.1347 0.7500 0.5298 1
F F1 8 0.1607 0.0603 0.3516 1
F F2 4 0.0405 0.2500 0.8630 1
] | 4.681 | 0.0 | 0.6567 | 0.0 |
MP | Rb2Pb4O7 | data_[Rb4Pb8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7995]
_cell_length_b [7.4798]
_cell_length_c [10.6497]
_cell_angle_alpha [102.0146]
_cell_angle_beta [99.1756]
_cell_angle_gamma [90.0142]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2Pb4O7]
_chemical_formula_sum '[Rb4 Pb8 O14]'
_cell_volume [522.6752]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0819 0.8306 0.3148 1
Rb Rb1 2 0.4248 0.1706 0.6860 1
Pb Pb2 2 0.0956 0.3501 0.3761 1
Pb Pb3 2 0.2341 0.8375 0.9363 1
Pb Pb4 2 0.2573 0.3920 0.0343 1
Pb Pb5 2 0.4081 0.6497 0.6249 1
O O6 2 0.0385 0.3429 0.1674 1
O O7 2 0.1481 0.4367 0.5954 1
O O8 2 0.1597 0.8411 0.6362 1
O O9 2 0.2700 0.6902 0.0955 1
O O10 2 0.3452 0.1617 0.3794 1
O O11 2 0.3503 0.5635 0.4042 1
O O12 2 0.4550 0.6553 0.8332 1
] | 0.986 | 0.0 | 0.3123 | 0.0 |
MP | Cs2Li3I5 | data_[Cs4Li6I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.0223]
_cell_length_b [4.7527]
_cell_length_c [11.0879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cs2Li3I5]
_chemical_formula_sum '[Cs4 Li6 I10]'
_cell_volume [809.3023]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1861 0.5049 0.7269 1
Li Li1 4 0.0518 0.0058 0.2940 1
Li Li2 2 0.0000 0.4955 0.0000 1
I I3 4 0.0999 0.0014 0.9381 1
I I4 4 0.1380 0.5052 0.3037 1
I I5 2 0.0000 0.0032 0.5000 1
] | 3.826 | 0.011 | 0.6069 | 0.0164 |
MP | Er2MgSe4 | data_[Er8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5656]
_cell_length_b [8.5656]
_cell_length_c [8.8526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Er2MgSe4]
_chemical_formula_sum '[Er8 Mg4 Se16]'
_cell_volume [649.5188]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1315 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0649 0.1945 0.3140 1
] | 2.02 | 0.108 | 0.4573 | 0.0985 |
MP | CsNiCl3 | data_[Cs2Ni2Cl6]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.3047]
_cell_length_b [7.3047]
_cell_length_c [5.9820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsNiCl3]
_chemical_formula_sum '[Cs2 Ni2 Cl6]'
_cell_volume [276.4277]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.7500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Cl Cl2 6 0.1498 0.2997 0.2500 1
] | 0.805 | 0.0 | 0.277 | 0.0 |
MP | K3La2(NO3)9 | data_[K12La8N36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [13.7333]
_cell_length_b [13.7333]
_cell_length_c [13.7333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [K3La2(NO3)9]
_chemical_formula_sum '[K12 La8 N36 O108]'
_cell_volume [2590.1641]
_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 12 0.0632 0.1250 0.8132 1
La La1 8 0.0482 0.9518 0.4518 1
N N2 24 0.0889 0.3603 0.8989 1
N N3 12 0.0123 0.7377 0.3750 1
O O4 24 0.0052 0.3238 0.9165 1
O O5 24 0.0088 0.1551 0.1573 1
O O6 24 0.0572 0.6112 0.0604 1
O O7 24 0.0702 0.3968 0.4084 1
O O8 12 0.0543 0.3043 0.1250 1
] | 3.473 | 0.0 | 0.5833 | 0.0 |
MP | Cs3AlO3 | data_[Cs12Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0217]
_cell_length_b [13.0565]
_cell_length_c [7.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3AlO3]
_chemical_formula_sum '[Cs12 Al4 O12]'
_cell_volume [696.0070]
_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 0.0725 0.1955 0.3632 1
Cs Cs1 4 0.2719 0.5608 0.9825 1
Cs Cs2 4 0.4833 0.6494 0.5585 1
Al Al3 4 0.1404 0.0447 0.9861 1
O O4 4 0.0863 0.5879 0.5324 1
O O5 4 0.1676 0.0617 0.7589 1
O O6 4 0.3239 0.0990 0.1970 1
] | 2.257 | 0.0 | 0.4822 | 0.0 |
MP | CsLa2Br7 | data_[Cs4La8Br28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.0069]
_cell_length_b [7.7784]
_cell_length_c [14.0394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsLa2Br7]
_chemical_formula_sum '[Cs4 La8 Br28]'
_cell_volume [1638.8210]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0418 0.2500 0.8054 1
La La1 4 0.2376 0.2500 0.4606 1
La La2 4 0.2500 0.7500 0.6570 1
Br Br3 8 0.1231 0.0099 0.5773 1
Br Br4 8 0.1333 0.0105 0.0397 1
Br Br5 8 0.1753 0.0105 0.3063 1
Br Br6 4 0.1101 0.7500 0.8127 1
] | 3.402 | 0.0 | 0.5783 | 0.0 |
MP | Ca(ZnAs)2 | data_[Ca1Zn2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1968]
_cell_length_b [4.1968]
_cell_length_c [7.0399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(ZnAs)2]
_chemical_formula_sum '[Ca1 Zn2 As2]'
_cell_volume [107.3817]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.6310 1
As As2 2 0.3333 0.6667 0.2576 1
] | 0.387 | 0.0 | 0.1727 | 0.0 |
MP | YBrO | data_[Y2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8683]
_cell_length_b [3.8683]
_cell_length_c [8.7934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [YBrO]
_chemical_formula_sum '[Y2 Br2 O2]'
_cell_volume [131.5854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.1294 1
Br Br1 2 0.0000 0.5000 0.6792 1
O O2 2 0.0000 0.0000 0.0000 1
] | 4.485 | 0.0 | 0.646 | 0.0 |
MP | Na4SnSe4 | data_[Na8Sn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [8.2898]
_cell_length_b [8.2898]
_cell_length_c [7.3433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Na4SnSe4]
_chemical_formula_sum '[Na8 Sn2 Se8]'
_cell_volume [504.6367]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0949 0.3029 0.5288 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Se Se2 8 0.0951 0.7579 0.1909 1
] | 1.465 | 0.0 | 0.3888 | 0.0 |
MP | LiUBO5 | data_[Li4U4B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
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 [5.9008]
_cell_length_b [10.6922]
_cell_length_c [6.8739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiUBO5]
_chemical_formula_sum '[Li4 U4 B4 O20]'
_cell_volume [419.0243]
_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 0.4483 0.2290 0.3759 1
U U1 4 0.0994 0.5658 0.7711 1
B B2 4 0.2157 0.6476 0.2985 1
O O3 4 0.1386 0.5895 0.1126 1
O O4 4 0.1494 0.1755 0.7866 1
O O5 4 0.1498 0.5853 0.4517 1
O O6 4 0.3367 0.0501 0.3206 1
O O7 4 0.3452 0.7436 0.8277 1
] | 2.054 | 0.005 | 0.4611 | 0.0088 |
MP | NaV3P3O13 | data_[Na2V6P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
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 [7.4725]
_cell_length_b [6.3873]
_cell_length_c [10.6826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaV3P3O13]
_chemical_formula_sum '[Na2 V6 P6 O26]'
_cell_volume [503.1560]
_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 0.3430 0.7500 0.8156 1
V V1 2 0.0000 0.0000 0.0000 1
V V2 2 0.2255 0.2500 0.5539 1
V V3 2 0.3564 0.7500 0.1980 1
P P4 2 0.2199 0.7500 0.4769 1
P P5 2 0.2557 0.2500 0.2309 1
P P6 2 0.3084 0.2500 0.8785 1
O O7 4 0.2040 0.0497 0.9032 1
O O8 4 0.2677 0.5555 0.5615 1
O O9 4 0.3732 0.0587 0.2067 1
O O10 2 0.0202 0.7500 0.4105 1
O O11 2 0.0839 0.2500 0.1220 1
O O12 2 0.1379 0.7500 0.0949 1
O O13 2 0.1938 0.2500 0.3592 1
O O14 2 0.3445 0.7500 0.3731 1
O O15 2 0.3497 0.2500 0.7399 1
O O16 2 0.4932 0.7500 0.0491 1
] | 1.436 | 0.008 | 0.3847 | 0.0128 |
MP | PtS2 | data_[Pt1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5801]
_cell_length_b [3.5801]
_cell_length_c [6.2509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PtS2]
_chemical_formula_sum '[Pt1 S2]'
_cell_volume [69.3833]
_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
[
Pt Pt0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.1965 1
] | 1.547 | 0.0 | 0.4 | 0.0 |
MP | K9Li3Nd3(BO3)7 | data_[K18Li6Nd6B14O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.5842]
_cell_length_b [10.2088]
_cell_length_c [12.4938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [K9Li3Nd3(BO3)7]
_chemical_formula_sum '[K18 Li6 Nd6 B14 O42]'
_cell_volume [1254.4345]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1096 0.4605 0.9438 1
K K1 4 0.1649 0.0974 0.0550 1
K K2 4 0.3295 0.0716 0.4125 1
K K3 4 0.4091 0.3897 0.5529 1
K K4 2 0.5000 0.0789 0.7500 1
Li Li5 4 0.0880 0.2902 0.2156 1
Li Li6 2 0.0000 0.0676 0.2500 1
Nd Nd7 4 0.2135 0.2966 0.7449 1
Nd Nd8 2 0.5000 0.3139 0.2500 1
B B9 4 0.1337 0.2281 0.4950 1
B B10 4 0.2656 0.4221 0.2455 1
B B11 4 0.4030 0.2182 0.0024 1
B B12 2 0.0000 0.1520 0.7500 1
O O13 4 0.0485 0.3018 0.5201 1
O O14 4 0.0912 0.1972 0.3728 1
O O15 4 0.1041 0.0857 0.7489 1
O O16 4 0.1582 0.4729 0.2516 1
O O17 4 0.2608 0.1917 0.5972 1
O O18 4 0.2828 0.2871 0.2446 1
O O19 4 0.3564 0.4924 0.7392 1
O O20 4 0.3624 0.3465 0.0061 1
O O21 4 0.4150 0.1811 0.9017 1
O O22 4 0.4306 0.1339 0.1006 1
O O23 2 0.0000 0.2883 0.7500 1
] | 3.761 | 0.0 | 0.6027 | 0.0 |
MP | KFe2P2O11 | data_[K4Fe8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [9.4192]
_cell_length_b [9.9319]
_cell_length_c [12.1640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KFe2P2O11]
_chemical_formula_sum '[K4 Fe8 P8 O44]'
_cell_volume [893.5801]
_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 0.3791 0.6909 0.9873 1
Fe Fe1 4 0.0247 0.5523 0.3992 1
Fe Fe2 4 0.2872 0.2489 0.6031 1
P P3 4 0.1510 0.1785 0.7878 1
P P4 4 0.3679 0.5314 0.7166 1
O O5 4 0.0160 0.7321 0.3171 1
O O6 4 0.0456 0.0824 0.4520 1
O O7 4 0.0723 0.1242 0.0133 1
O O8 4 0.0930 0.0350 0.7960 1
O O9 4 0.1027 0.5936 0.0742 1
O O10 4 0.2305 0.5121 0.7480 1
O O11 4 0.2668 0.1637 0.7381 1
O O12 4 0.2719 0.2410 0.9360 1
O O13 4 0.2801 0.6010 0.5739 1
O O14 4 0.4505 0.1078 0.2241 1
O O15 4 0.4795 0.1163 0.6587 1
] | 0.02 | 0.333 | 0.0183 | 0.2246 |
MP | KLiSO4 | data_[K2Li2S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [5.2139]
_cell_length_b [5.2139]
_cell_length_c [8.8127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [KLiSO4]
_chemical_formula_sum '[K2 Li2 S2 O8]'
_cell_volume [207.4739]
_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 0.0000 0.0000 0.1803 1
Li Li1 2 0.3333 0.6667 0.4932 1
S S2 2 0.3333 0.6667 0.8831 1
O O3 6 0.0598 0.3992 0.9380 1
O O4 2 0.3333 0.6667 0.7139 1
] | 5.325 | 0.0 | 0.6889 | 0.0 |
MP | K3Nb2Se11 | data_[K12Nb8Se44]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1225]
_cell_length_b [9.2957]
_cell_length_c [26.4496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Nb2Se11]
_chemical_formula_sum '[K12 Nb8 Se44]'
_cell_volume [1967.8042]
_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 0.2011 0.7384 0.4852 1
K K1 4 0.2469 0.7014 0.6842 1
K K2 4 0.2585 0.2328 0.6724 1
Nb Nb3 4 0.2144 0.1731 0.9210 1
Nb Nb4 4 0.3273 0.0418 0.3308 1
Se Se5 4 0.0187 0.5112 0.5872 1
Se Se6 4 0.0233 0.0333 0.2757 1
Se Se7 4 0.0609 0.0822 0.3951 1
Se Se8 4 0.1433 0.6913 0.8074 1
Se Se9 4 0.1675 0.1233 0.4846 1
Se Se10 4 0.2379 0.1765 0.8210 1
Se Se11 4 0.4012 0.0917 0.0084 1
Se Se12 4 0.4350 0.0343 0.8781 1
Se Se13 4 0.4803 0.6542 0.0911 1
Se Se14 4 0.4841 0.6028 0.9077 1
Se Se15 4 0.4934 0.0386 0.2639 1
] | 1.074 | 0.0 | 0.328 | 0.0 |
MP | AlBiN2 | data_[Al16Bi16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.7095]
_cell_length_b [10.5584]
_cell_length_c [15.5237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlBiN2]
_chemical_formula_sum '[Al16 Bi16 N32]'
_cell_volume [935.8238]
_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
[
Al Al0 8 0.2135 0.7289 0.9370 1
Al Al1 8 0.2344 0.5074 0.3138 1
Bi Bi2 8 0.1491 0.7298 0.6984 1
Bi Bi3 8 0.2482 0.0046 0.5586 1
N N4 8 0.0111 0.0615 0.7360 1
N N5 8 0.0885 0.1865 0.5166 1
N N6 8 0.1460 0.0636 0.9237 1
N N7 8 0.2437 0.6855 0.3272 1
] | 1.413 | 0.357 | 0.3814 | 0.2357 |
MP | Dy2Ge2O7 | data_[Dy4Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.0409]
_cell_length_b [9.2244]
_cell_length_c [5.0131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Dy2Ge2O7]
_chemical_formula_sum '[Dy4 Ge4 O14]'
_cell_volume [318.1136]
_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
[
Dy Dy0 2 0.0000 0.3024 0.0000 1
Dy Dy1 2 0.0000 0.6898 0.0000 1
Ge Ge2 4 0.2293 0.9947 0.4088 1
O O3 4 0.1011 0.4967 0.2761 1
O O4 4 0.2381 0.1532 0.2123 1
O O5 4 0.2420 0.8366 0.2124 1
O O6 2 0.0000 0.9847 0.5000 1
] | 3.857 | 0.006 | 0.6088 | 0.0101 |
MP | SmBi3(Ru2O7)2 | data_[Sm3Bi9Ru12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3232]
_cell_length_b [7.3232]
_cell_length_c [18.1202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SmBi3(Ru2O7)2]
_chemical_formula_sum '[Sm3 Bi9 Ru12 O42]'
_cell_volume [841.5730]
_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
[
Sm Sm0 3 -0.0000 -0.0000 0.5000 1
Bi Bi1 9 0.0000 0.5000 0.0000 1
Ru Ru2 9 0.0000 0.5000 0.5000 1
Ru Ru3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0619 0.5309 0.6097 1
O O5 18 0.0630 0.5315 0.8607 1
O O6 6 0.0000 0.0000 0.3769 1
] | 0.061 | 0.003 | 0.044 | 0.0058 |
MP | BC2N | data_[B4C8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.1673]
_cell_length_b [5.1226]
_cell_length_c [3.6367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BC2N]
_chemical_formula_sum '[B4 C8 N4]'
_cell_volume [96.2635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.2526 0.0000 0.2493 1
B B1 2 0.4965 0.5000 0.5044 1
C C2 4 0.0025 0.2522 0.7456 1
C C3 2 0.0025 0.5000 0.5054 1
C C4 2 0.2484 0.5000 0.2501 1
N N5 4 0.2476 0.2537 0.9998 1
] | 0.732 | 0.89 | 0.2614 | 0.4243 |
MP | V2OF5 | data_[V8O4F20]
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 [C2]
_cell_length_a [9.1543]
_cell_length_b [5.2678]
_cell_length_c [9.5494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V8 O4 F20]'
_cell_volume [434.7687]
_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
[
V V0 4 0.1137 0.1468 0.8677 1
V V1 4 0.1222 0.6189 0.3716 1
O O2 4 0.0301 0.3288 0.2424 1
F F3 4 0.0498 0.8313 0.7519 1
F F4 4 0.2025 0.9209 0.5009 1
F F5 4 0.2140 0.4204 0.0057 1
F F6 4 0.2453 0.7155 0.2441 1
F F7 2 0.0000 0.0318 0.0000 1
F F8 2 0.0000 0.5279 0.5000 1
] | 1.553 | 0.003 | 0.4008 | 0.0058 |
MP | Tl2Hg3Se4 | data_[Tl8Hg12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5616]
_cell_length_b [7.0435]
_cell_length_c [13.8699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Hg3Se4]
_chemical_formula_sum '[Tl8 Hg12 Se16]'
_cell_volume [1097.3240]
_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 8 0.1711 0.0828 0.5518 1
Hg Hg1 8 0.0605 0.3826 0.1525 1
Hg Hg2 4 0.0000 0.1330 0.7500 1
Se Se3 8 0.0945 0.3584 0.9300 1
Se Se4 8 0.1805 0.1020 0.2599 1
] | 1.036 | 0.0 | 0.3213 | 0.0 |
MP | LiCr2O4 | data_[Li1Cr2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1448]
_cell_length_b [2.9296]
_cell_length_c [5.2546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiCr2O4]
_chemical_formula_sum '[Li1 Cr2 O4]'
_cell_volume [74.3638]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.0000 1
Cr Cr1 1 0.0000 0.5000 0.5000 1
Cr Cr2 1 0.5000 0.0000 0.5000 1
O O3 2 0.2546 0.0000 0.7120 1
O O4 2 0.2733 0.5000 0.2967 1
] | 0.612 | 0.081 | 0.2337 | 0.079 |
MP | Li4Cr2C4SO16 | data_[Li32Cr16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.9495]
_cell_length_b [13.2292]
_cell_length_c [14.0419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Li4Cr2C4SO16]
_chemical_formula_sum '[Li32 Cr16 C32 S8 O128]'
_cell_volume [2405.5403]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0000 0.2023 0.5000 1
Li Li1 16 0.0461 0.2500 0.7500 1
Cr Cr2 16 0.1250 0.1250 0.1250 1
C C3 32 0.0964 0.0936 0.9140 1
S S4 8 0.0000 0.0000 0.5000 1
O O5 32 0.0240 0.1606 0.9022 1
O O6 32 0.0687 0.4325 0.9425 1
O O7 32 0.0935 0.1518 0.2633 1
O O8 32 0.1083 0.0238 0.8502 1
] | 2.302 | 0.07 | 0.4867 | 0.0706 |
MP | Rb2La10Co2I17 | data_[Rb4La20Co4I34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9826]
_cell_length_b [19.2591]
_cell_length_c [10.0055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2La10Co2I17]
_chemical_formula_sum '[Rb4 La20 Co4 I34]'
_cell_volume [2681.8332]
_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 0.0000 0.3251 0.5000 1
La La1 8 0.1432 0.1505 0.9273 1
La La2 4 0.0615 0.0000 0.1676 1
La La3 4 0.1710 0.5000 0.9423 1
La La4 4 0.2043 0.0000 0.6879 1
Co Co5 4 0.1449 0.0000 0.9291 1
I I6 8 0.0730 0.1739 0.2276 1
I I7 8 0.1412 0.3307 0.9196 1
I I8 8 0.2182 0.1672 0.6366 1
I I9 4 0.0621 0.5000 0.2189 1
I I10 4 0.2125 0.5000 0.6296 1
I I11 2 0.0000 0.0000 0.5000 1
] | 0.046 | 0.0 | 0.0353 | 0.0 |
MP | NbFe(PbO3)2 | data_[Nb4Fe4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
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 [8.1002]
_cell_length_b [8.1002]
_cell_length_c [8.1002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbFe(PbO3)2]
_chemical_formula_sum '[Nb4 Fe4 Pb8 O24]'
_cell_volume [531.4823]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
Pb Pb2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.0000 0.2492 1
] | 1.871 | 0.047 | 0.4405 | 0.0518 |
MP | LiCuP4O11 | data_[Li4Cu4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5792]
_cell_length_b [9.6234]
_cell_length_c [10.9097]
_cell_angle_alpha [70.4331]
_cell_angle_beta [70.7010]
_cell_angle_gamma [89.1323]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCuP4O11]
_chemical_formula_sum '[Li4 Cu4 P16 O44]'
_cell_volume [889.2024]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2269 0.3658 0.6903 1
Li Li1 1 0.3868 0.4482 0.0614 1
Li Li2 1 0.7257 0.8078 0.7803 1
Li Li3 1 0.7759 0.6386 0.3056 1
Cu Cu4 1 0.2224 0.2070 0.0313 1
Cu Cu5 1 0.2702 0.7494 0.4951 1
Cu Cu6 1 0.7298 0.2539 0.5012 1
Cu Cu7 1 0.7873 0.7710 0.9980 1
P P8 1 0.0602 0.4240 0.2221 1
P P9 1 0.0854 0.7616 0.0703 1
P P10 1 0.0861 0.8936 0.2931 1
P P11 1 0.2429 0.0857 0.5632 1
P P12 1 0.2618 0.4061 0.3879 1
P P13 1 0.3987 0.0944 0.7652 1
P P14 1 0.3994 0.7690 0.8939 1
P P15 1 0.4165 0.5638 0.7314 1
P P16 1 0.5844 0.4342 0.2665 1
P P17 1 0.5981 0.2346 0.1023 1
P P18 1 0.5986 0.9083 0.2335 1
P P19 1 0.7381 0.5910 0.6109 1
P P20 1 0.7583 0.9160 0.4364 1
P P21 1 0.9106 0.2377 0.9323 1
P P22 1 0.9167 0.1090 0.7052 1
P P23 1 0.9397 0.5772 0.7742 1
O O24 1 0.0186 0.5918 0.1503 1
O O25 1 0.0319 0.8243 0.1910 1
O O26 1 0.0348 0.8307 0.9523 1
O O27 1 0.0719 0.0392 0.6483 1
O O28 1 0.0886 0.6593 0.6932 1
O O29 1 0.1015 0.7637 0.4077 1
O O30 1 0.1379 0.4633 0.3247 1
O O31 1 0.1849 0.3875 0.1146 1
O O32 1 0.1995 0.0220 0.2063 1
O O33 1 0.2462 0.2301 0.4306 1
O O34 1 0.2561 0.4572 0.5023 1
O O35 1 0.2635 0.7586 0.0315 1
O O36 1 0.2925 0.0877 0.9028 1
O O37 1 0.3025 0.1507 0.6556 1
O O38 1 0.3196 0.9692 0.5194 1
O O39 1 0.3263 0.4168 0.7926 1
O O40 1 0.3510 0.6361 0.8562 1
O O41 1 0.4074 0.9158 0.7730 1
O O42 1 0.4125 0.4602 0.2536 1
O O43 1 0.4342 0.6750 0.5937 1
O O44 1 0.4518 0.8198 0.3034 1
O O45 1 0.4668 0.2718 0.0603 1
O O46 1 0.5361 0.7403 0.9296 1
O O47 1 0.5486 0.1766 0.6964 1
O O48 1 0.5624 0.3290 0.4078 1
O O49 1 0.5829 0.0845 0.2233 1
O O50 1 0.5870 0.5344 0.7399 1
O O51 1 0.6526 0.3577 0.1481 1
O O52 1 0.6731 0.5826 0.2065 1
O O53 1 0.6821 0.0294 0.4868 1
O O54 1 0.6959 0.8547 0.3443 1
O O55 1 0.7072 0.9135 0.0971 1
O O56 1 0.7335 0.2369 0.9686 1
O O57 1 0.7497 0.5477 0.4909 1
O O58 1 0.7522 0.7692 0.5738 1
O O59 1 0.8040 0.9774 0.7886 1
O O60 1 0.8177 0.6351 0.8673 1
O O61 1 0.8618 0.5333 0.6739 1
O O62 1 0.8978 0.2376 0.5923 1
O O63 1 0.9167 0.3315 0.3022 1
O O64 1 0.9286 0.9613 0.3528 1
O O65 1 0.9633 0.1682 0.0483 1
O O66 1 0.9641 0.1749 0.8105 1
O O67 1 0.9703 0.4094 0.8572 1
] | 0.344 | 0.086 | 0.1593 | 0.0827 |
MP | AlCuSnSe4 | data_[Al2Cu2Sn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.6600]
_cell_length_b [5.6600]
_cell_length_c [11.3369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [AlCuSnSe4]
_chemical_formula_sum '[Al2 Cu2 Sn2 Se8]'
_cell_volume [363.1781]
_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
[
Al Al0 2 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.5000 0.7500 1
Sn Sn2 2 0.0000 0.0000 0.5000 1
Se Se3 8 0.2274 0.7684 0.1273 1
] | 0.551 | 0.0 | 0.2185 | 0.0 |
MP | ZrSbRh | data_[Zr4Sb4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3403]
_cell_length_b [6.3403]
_cell_length_c [6.3403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrSbRh]
_chemical_formula_sum '[Zr4 Sb4 Rh4]'
_cell_volume [254.8734]
_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
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.2500 0.2500 0.7500 1
] | 1.165 | 0.0 | 0.3434 | 0.0 |
MP | Th(PO3)4 | data_[Th4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3480]
_cell_length_b [8.9054]
_cell_length_c [14.8285]
_cell_angle_alpha [78.5643]
_cell_angle_beta [74.6419]
_cell_angle_gamma [62.2339]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Th(PO3)4]
_chemical_formula_sum '[Th4 P16 O48]'
_cell_volume [936.9909]
_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
[
Th Th0 2 0.0928 0.1617 0.1101 1
Th Th1 2 0.3733 0.3274 0.3919 1
P P2 2 0.1116 0.3531 0.6413 1
P P3 2 0.1209 0.0787 0.3685 1
P P4 2 0.2360 0.7461 0.4943 1
P P5 2 0.2469 0.0141 0.7438 1
P P6 2 0.2655 0.7232 0.0208 1
P P7 2 0.3042 0.4687 0.7463 1
P P8 2 0.3738 0.3774 0.1241 1
P P9 2 0.3971 0.1347 0.8672 1
O O10 2 0.0764 0.4987 0.3469 1
O O11 2 0.0896 0.7949 0.5919 1
O O12 2 0.0923 0.2022 0.7173 1
O O13 2 0.1325 0.0703 0.2668 1
O O14 2 0.1333 0.5937 0.8020 1
O O15 2 0.1339 0.8990 0.4212 1
O O16 2 0.1503 0.9278 0.8179 1
O O17 2 0.1596 0.6797 0.9711 1
O O18 2 0.1692 0.8870 0.0660 1
O O19 2 0.2027 0.2888 0.5459 1
O O20 2 0.2179 0.3568 0.1047 1
O O21 2 0.2258 0.1810 0.9427 1
O O22 2 0.2453 0.5890 0.4665 1
O O23 2 0.2542 0.1247 0.3930 1
O O24 2 0.2566 0.3888 0.6749 1
O O25 2 0.3475 0.5712 0.0995 1
O O26 2 0.3591 0.9272 0.6555 1
O O27 2 0.3818 0.0541 0.7838 1
O O28 2 0.4102 0.7446 0.5051 1
O O29 2 0.4126 0.3043 0.8122 1
O O30 2 0.4155 0.3238 0.2206 1
O O31 2 0.4202 0.9810 0.1066 1
O O32 2 0.4467 0.5260 0.6886 1
O O33 2 0.4486 0.7251 0.9524 1
] | 5.202 | 0.0 | 0.6831 | 0.0 |
MP | Mg30NbSiO32 | data_[Mg30Nb1Si1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5903]
_cell_length_b [8.5903]
_cell_length_c [8.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30NbSiO32]
_chemical_formula_sum '[Mg30 Nb1 Si1 O32]'
_cell_volume [633.8217]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2513 0.2514 1
Mg Mg1 8 0.2484 0.5000 0.2516 1
Mg Mg2 4 0.2497 0.2497 0.0000 1
Mg Mg3 4 0.2499 0.2499 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Nb Nb8 1 0.5000 0.5000 0.0000 1
Si Si9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2499 0.2499 0.2493 1
O O11 4 0.0000 0.2509 0.5000 1
O O12 4 0.0000 0.2582 0.0000 1
O O13 4 0.0000 0.5000 0.2524 1
O O14 4 0.2385 0.5000 0.0000 1
O O15 4 0.2489 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2597 1
O O17 2 0.5000 0.5000 0.2623 1
] | 0.773 | 0.13 | 0.2703 | 0.1133 |
MP | ZnCdSe2 | data_[Zn1Cd1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2173]
_cell_length_b [4.2173]
_cell_length_c [5.9965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [ZnCdSe2]
_chemical_formula_sum '[Zn1 Cd1 Se2]'
_cell_volume [106.6523]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
Se Se2 2 0.0000 0.5000 0.7268 1
] | 0.724 | 0.013 | 0.2596 | 0.0188 |
MP | BH11AuC4IN2 | data_[B2H22Au2C8I2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2332]
_cell_length_b [9.4248]
_cell_length_c [9.9279]
_cell_angle_alpha [116.5107]
_cell_angle_beta [90.9729]
_cell_angle_gamma [101.9551]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH11AuC4IN2]
_chemical_formula_sum '[B2 H22 Au2 C8 I2 N4]'
_cell_volume [506.5795]
_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
[
B B0 2 0.4053 0.4335 0.2442 1
H H1 2 0.0468 0.5923 0.6967 1
H H2 2 0.1107 0.5927 0.9375 1
H H3 2 0.1563 0.4141 0.6108 1
H H4 2 0.2411 0.4247 0.8607 1
H H5 2 0.2577 0.8355 0.9128 1
H H6 2 0.2689 0.5889 0.5834 1
H H7 2 0.2796 0.3777 0.1283 1
H H8 2 0.3373 0.3793 0.3296 1
H H9 2 0.3848 0.6168 0.0150 1
H H10 2 0.4619 0.1532 0.0276 1
H H11 2 0.4695 0.8407 0.7931 1
Au Au12 1 0.0000 0.0000 0.5000 1
Au Au13 1 0.5000 0.0000 0.5000 1
C C14 2 0.1966 0.5478 0.6634 1
C C15 2 0.2685 0.5578 0.9107 1
C C16 2 0.4096 0.7977 0.8751 1
C C17 2 0.4609 0.7593 0.3895 1
I I18 2 0.0130 0.0469 0.7795 1
N N19 2 0.3626 0.6152 0.8009 1
N N20 2 0.4434 0.6182 0.3251 1
] | 1.959 | 0.232 | 0.4506 | 0.1738 |
MP | Te2W2N2O15 | data_[Te4W4N4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.3342]
_cell_length_b [7.3994]
_cell_length_c [10.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Te2W2N2O15]
_chemical_formula_sum '[Te4 W4 N4 O30]'
_cell_volume [561.7396]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2493 0.0000 0.7855 1
W W1 4 0.0000 0.2498 0.5342 1
N N2 4 0.0000 0.2931 0.0062 1
O O3 8 0.1855 0.3097 0.4064 1
O O4 8 0.1864 0.1859 0.6600 1
O O5 4 0.1497 0.0000 0.1681 1
O O6 2 0.0000 0.0000 0.2319 1
O O7 2 0.0000 0.0000 0.4793 1
O O8 2 0.0000 0.0000 0.8556 1
O O9 2 0.0000 0.5000 0.2169 1
O O10 2 0.0000 0.5000 0.5880 1
] | 0.328 | 1.176 | 0.1541 | 0.4979 |
MP | LiFeAs2O7 | data_[Li2Fe2As4O14]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7858]
_cell_length_b [8.4157]
_cell_length_c [4.8294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiFeAs2O7]
_chemical_formula_sum '[Li2 Fe2 As4 O14]'
_cell_volume [267.6497]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.3789 0.0000 1
Fe Fe1 2 0.0000 0.9999 0.0000 1
As As2 4 0.2180 0.6642 0.4086 1
O O3 4 0.1058 0.1838 0.2727 1
O O4 4 0.1702 0.8452 0.2552 1
O O5 4 0.2492 0.0191 0.8236 1
O O6 2 0.0000 0.5815 0.5000 1
] | 2.588 | 0.004 | 0.5136 | 0.0073 |
MP | Li3VO4 | data_[Li6V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.3977]
_cell_length_b [5.5143]
_cell_length_c [5.0393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3VO4]
_chemical_formula_sum '[Li6 V2 O8]'
_cell_volume [177.7811]
_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 0.2476 0.6683 0.0088 1
Li Li1 2 0.0000 0.8345 0.5093 1
V V2 2 0.0000 0.1704 0.0014 1
O O3 4 0.2251 0.3203 0.1113 1
O O4 2 0.0000 0.1735 0.6554 1
O O5 2 0.0000 0.8692 0.1096 1
] | 4.034 | 0.0 | 0.6198 | 0.0 |
MP | CsPH3O3F | data_[Cs4P4H12O12F4]
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
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 [5.7509]
_cell_length_b [4.9694]
_cell_length_c [18.6561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsPH3O3F]
_chemical_formula_sum '[Cs4 P4 H12 O12 F4]'
_cell_volume [532.4654]
_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 0.2784 0.6604 0.0848 1
P P1 4 0.1996 0.7120 0.3247 1
H H2 4 0.1767 0.0743 0.2558 1
H H3 4 0.2563 0.0274 0.9414 1
H H4 4 0.3179 0.5549 0.2751 1
O O5 4 0.0597 0.1513 0.1835 1
O O6 4 0.2582 0.0140 0.3041 1
O O7 4 0.3157 0.6678 0.3994 1
F F8 4 0.2212 0.1849 0.9787 1
] | 6.426 | 0.011 | 0.7365 | 0.0164 |
MP | Li3VO3F | data_[Li6V2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1190]
_cell_length_b [5.1664]
_cell_length_c [5.8493]
_cell_angle_alpha [91.3606]
_cell_angle_beta [91.8837]
_cell_angle_gamma [110.5553]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3VO3F]
_chemical_formula_sum '[Li6 V2 O6 F2]'
_cell_volume [144.6638]
_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 0.2417 0.5042 0.8734 1
Li Li1 2 0.2573 0.9966 0.6240 1
Li Li2 2 0.2677 0.5091 0.3691 1
V V3 2 0.2702 0.0244 0.1193 1
O O4 2 0.0004 0.7731 0.8979 1
O O5 2 0.4702 0.2323 0.3598 1
O O6 2 0.4950 0.7734 0.1139 1
F F7 2 0.0119 0.7506 0.3718 1
] | 1.979 | 0.051 | 0.4528 | 0.0552 |
MP | Sr3(AsO4)2 | data_[Sr12As8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [9.9621]
_cell_length_b [12.3536]
_cell_length_c [7.1594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr3(AsO4)2]
_chemical_formula_sum '[Sr12 As8 O32]'
_cell_volume [874.3433]
_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 0.0529 0.1215 0.1796 1
Sr Sr1 4 0.2974 0.1009 0.6653 1
Sr Sr2 4 0.3314 0.6715 0.6281 1
As As3 4 0.0788 0.6370 0.8943 1
As As4 4 0.3992 0.1028 0.1860 1
O O5 4 0.0688 0.5778 0.6744 1
O O6 4 0.0724 0.1890 0.5512 1
O O7 4 0.1427 0.5550 0.0752 1
O O8 4 0.1800 0.7487 0.8684 1
O O9 4 0.2834 0.0621 0.9996 1
O O10 4 0.3001 0.1663 0.3345 1
O O11 4 0.4713 0.5158 0.7770 1
O O12 4 0.4808 0.6963 0.3643 1
] | 3.803 | 0.002 | 0.6054 | 0.0042 |
MP | Sr2MgPb | data_[Sr4Mg2Pb2]
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
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.7676]
_cell_length_b [13.8225]
_cell_length_c [19.6188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2MgPb]
_chemical_formula_sum '[Sr4 Mg2 Pb2]'
_cell_volume [3733.5254]
_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 4 0.2321 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.012 | 1.627 | 0.0122 | 0.5922 |
MP | Si(PbS2)2 | data_[Si4Pb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6994]
_cell_length_b [6.8148]
_cell_length_c [16.9797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si(PbS2)2]
_chemical_formula_sum '[Si4 Pb8 S16]'
_cell_volume [736.7093]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2140 0.7457 0.3977 1
Pb Pb1 4 0.2434 0.2356 0.5198 1
Pb Pb2 4 0.2563 0.1715 0.7841 1
S S3 4 0.0106 0.0034 0.8726 1
S S4 4 0.0124 0.5043 0.8639 1
S S5 4 0.3833 0.7336 0.0265 1
S S6 4 0.4205 0.7166 0.3237 1
] | 2.171 | 0.0 | 0.4734 | 0.0 |
MP | Ba6HfO8 | data_[Ba24Hf4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8833]
_cell_length_b [10.8833]
_cell_length_c [10.8833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba6HfO8]
_chemical_formula_sum '[Ba24 Hf4 O32]'
_cell_volume [1289.0687]
_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 24 0.0000 0.2500 0.2500 1
Hf Hf1 4 0.0000 0.0000 0.0000 1
O O2 24 0.0000 0.0000 0.1985 1
O O3 8 0.2500 0.2500 0.2500 1
] | 2.586 | 0.064 | 0.5134 | 0.0659 |
MP | NaVBP2H3O10 | data_[Na4V4B4P8H12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5204]
_cell_length_b [8.3974]
_cell_length_c [9.2806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaVBP2H3O10]
_chemical_formula_sum '[Na4 V4 B4 P8 H12 O40]'
_cell_volume [737.2018]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3698 0.7500 1
V V1 4 0.2500 0.2500 0.5000 1
B B2 4 0.0000 0.0276 0.2500 1
P P3 8 0.2232 0.4315 0.1768 1
H H4 8 0.0139 0.1734 0.0759 1
H H5 4 0.2500 0.2500 0.0000 1
O O6 8 0.0592 0.1258 0.3983 1
O O7 8 0.1109 0.0791 0.7498 1
O O8 8 0.1643 0.3024 0.0425 1
O O9 8 0.1708 0.4007 0.6119 1
O O10 8 0.1748 0.3957 0.3075 1
] | 0.327 | 0.0 | 0.1537 | 0.0 |
MP | YMoO4F | data_[Y4Mo4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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/c]
_cell_length_a [5.2794]
_cell_length_b [12.4608]
_cell_length_c [6.7476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YMoO4F]
_chemical_formula_sum '[Y4 Mo4 O16 F4]'
_cell_volume [408.3469]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.3610 0.5515 0.7000 1
Mo Mo1 4 0.0783 0.6434 0.1301 1
O O2 4 0.0034 0.5690 0.3369 1
O O3 4 0.1924 0.7228 0.7051 1
O O4 4 0.2379 0.1531 0.5925 1
O O5 4 0.3080 0.5654 0.0380 1
F F6 4 0.4553 0.0979 0.0365 1
] | 3.746 | 0.025 | 0.6017 | 0.0315 |
MP | Li3Mn5(FeO6)2 | data_[Li9Mn15Fe6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1060]
_cell_length_b [5.2088]
_cell_length_c [29.4379]
_cell_angle_alpha [88.0774]
_cell_angle_beta [87.3552]
_cell_angle_gamma [61.0580]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn5(FeO6)2]
_chemical_formula_sum '[Li9 Mn15 Fe6 O36]'
_cell_volume [684.3630]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0064 0.8376 0.6727 1
Li Li1 1 0.0087 0.1541 0.0807 1
Li Li2 1 0.3279 0.8363 0.4957 1
Li Li3 1 0.3344 0.1560 0.4166 1
Li Li4 1 0.6567 0.8524 0.8304 1
Li Li5 1 0.6645 0.8484 0.3391 1
Li Li6 1 0.6652 0.1532 0.7499 1
Li Li7 1 0.6775 0.1466 0.0005 1
Li Li8 1 0.9787 0.8577 0.1620 1
Mn Mn9 1 0.0018 0.8493 0.9161 1
Mn Mn10 1 0.0036 0.1682 0.5827 1
Mn Mn11 1 0.0101 0.4919 0.0019 1
Mn Mn12 1 0.3286 0.8553 0.2495 1
Mn Mn13 1 0.3305 0.8381 0.7507 1
Mn Mn14 1 0.3322 0.4949 0.8316 1
Mn Mn15 1 0.3339 0.1535 0.9177 1
Mn Mn16 1 0.3463 0.4778 0.3367 1
Mn Mn17 1 0.6625 0.8448 0.0835 1
Mn Mn18 1 0.6639 0.8463 0.5823 1
Mn Mn19 1 0.6674 0.4864 0.1633 1
Mn Mn20 1 0.6713 0.1656 0.2494 1
Mn Mn21 1 0.6771 0.4790 0.6701 1
Mn Mn22 1 0.9934 0.4911 0.4959 1
Mn Mn23 1 0.9956 0.8430 0.4168 1
Fe Fe24 1 0.0112 0.4713 0.7510 1
Fe Fe25 1 0.3320 0.5056 0.5825 1
Fe Fe26 1 0.3417 0.4934 0.0834 1
Fe Fe27 1 0.6696 0.5012 0.9165 1
Fe Fe28 1 0.6773 0.4786 0.4169 1
Fe Fe29 1 0.9999 0.4990 0.2498 1
O O30 1 0.0001 0.4806 0.6197 1
O O31 1 0.0026 0.1575 0.9541 1
O O32 1 0.0039 0.5504 0.8769 1
O O33 1 0.0070 0.8425 0.5476 1
O O34 1 0.0094 0.1511 0.7149 1
O O35 1 0.0412 0.7768 0.7901 1
O O36 1 0.2867 0.5419 0.4562 1
O O37 1 0.2902 0.2109 0.5413 1
O O38 1 0.3218 0.5390 0.7128 1
O O39 1 0.3311 0.1503 0.7861 1
O O40 1 0.3320 0.8492 0.8810 1
O O41 1 0.3372 0.4454 0.9577 1
O O42 1 0.3475 0.1908 0.0476 1
O O43 1 0.3526 0.7854 0.3806 1
O O44 1 0.3572 0.8013 0.6196 1
O O45 1 0.3619 0.1558 0.2882 1
O O46 1 0.3644 0.5090 0.2122 1
O O47 1 0.3648 0.7795 0.1221 1
O O48 1 0.6140 0.1951 0.8751 1
O O49 1 0.6265 0.5338 0.7904 1
O O50 1 0.6507 0.1707 0.1183 1
O O51 1 0.6526 0.4791 0.2866 1
O O52 1 0.6554 0.8596 0.2140 1
O O53 1 0.6615 0.5475 0.5416 1
O O54 1 0.6718 0.1695 0.6184 1
O O55 1 0.6757 0.1630 0.3825 1
O O56 1 0.6815 0.7874 0.7138 1
O O57 1 0.6847 0.5254 0.0463 1
O O58 1 0.6998 0.7754 0.4547 1
O O59 1 0.7218 0.8085 0.9579 1
O O60 1 0.9529 0.5523 0.1238 1
O O61 1 0.9587 0.1848 0.2070 1
O O62 1 0.9841 0.5467 0.3787 1
O O63 1 0.9908 0.1618 0.4514 1
O O64 1 0.9936 0.8546 0.2844 1
O O65 1 0.9994 0.8110 0.0485 1
] | 0.148 | 0.089 | 0.0866 | 0.0849 |
MP | LaCrHO5 | data_[La4Cr4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7834]
_cell_length_b [13.2880]
_cell_length_c [7.2871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaCrHO5]
_chemical_formula_sum '[La4 Cr4 H4 O20]'
_cell_volume [431.0877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.3361 0.5568 0.7008 1
Cr Cr1 4 0.0905 0.6488 0.1180 1
H H2 4 0.2776 0.1476 0.9987 1
O O3 4 0.0268 0.5970 0.3073 1
O O4 4 0.2268 0.1603 0.5693 1
O O5 4 0.2439 0.7386 0.6789 1
O O6 4 0.2705 0.0793 0.9471 1
O O7 4 0.3200 0.5700 0.0533 1
] | 2.546 | 0.0 | 0.5098 | 0.0 |
MP | Al2V3(SiO4)3 | data_[Al16V24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [Ia-3d]
_cell_length_a [11.7596]
_cell_length_b [11.7596]
_cell_length_c [11.7596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Al2V3(SiO4)3]
_chemical_formula_sum '[Al16 V24 Si24 O96]'
_cell_volume [1626.2321]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.0000 0.0000 0.0000 1
V V1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0345 0.0469 0.6528 1
] | 2.069 | 0.094 | 0.4627 | 0.0886 |
MP | Li2Cr3CoO8 | data_[Li4Cr6Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [10.1576]
_cell_length_b [5.8460]
_cell_length_c [5.9770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Cr3CoO8]
_chemical_formula_sum '[Li4 Cr6 Co2 O16]'
_cell_volume [291.1324]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Cr Cr1 4 0.2500 0.2500 0.0000 1
Cr Cr2 2 0.0000 0.5000 0.0000 1
Co Co3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0079 0.2443 0.7954 1
O O5 4 0.2289 0.0000 0.2117 1
O O6 4 0.2304 0.5000 0.2129 1
] | 0.614 | 0.081 | 0.2342 | 0.079 |
MP | AlGaSb2 | data_[Al3Ga3Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4037]
_cell_length_b [4.4037]
_cell_length_c [21.5569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlGaSb2]
_chemical_formula_sum '[Al3 Ga3 Sb6]'
_cell_volume [362.0308]
_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
[
Al Al0 3 0.0000 0.0000 0.9999 1
Ga Ga1 3 0.0000 0.0000 0.4999 1
Sb Sb2 3 0.0000 0.0000 0.1251 1
Sb Sb3 3 0.0000 0.0000 0.6251 1
] | 0.173 | 0.004 | 0.0972 | 0.0073 |
MP | Se2Br3N | data_[Se16Br24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.8372]
_cell_length_b [8.7374]
_cell_length_c [12.7665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Se2Br3N]
_chemical_formula_sum '[Se16 Br24 N8]'
_cell_volume [1655.0314]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Se Se0 4 0.0370 0.6560 0.6476 1
Se Se1 4 0.1099 0.0108 0.3652 1
Se Se2 4 0.1270 0.4818 0.0388 1
Se Se3 4 0.1342 0.1516 0.5818 1
Br Br4 4 0.0874 0.7430 0.3304 1
Br Br5 4 0.1048 0.1706 0.0854 1
Br Br6 4 0.1380 0.9989 0.7446 1
Br Br7 4 0.1384 0.3213 0.4046 1
Br Br8 4 0.1492 0.7490 0.0025 1
Br Br9 4 0.1645 0.5027 0.7138 1
N N10 4 0.0207 0.5069 0.0991 1
N N11 4 0.1171 0.9875 0.5026 1
] | 1.226 | 0.241 | 0.3532 | 0.1786 |
MP | Y2(MoO4)3 | data_[Y8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [10.5255]
_cell_length_b [10.5419]
_cell_length_c [10.7350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Y2(MoO4)3]
_chemical_formula_sum '[Y8 Mo12 O48]'
_cell_volume [1191.1436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0028 0.8120 0.2664 1
Y Y1 4 0.1880 0.4991 0.7409 1
Mo Mo2 4 0.0019 0.2068 0.6469 1
Mo Mo3 4 0.2062 0.4924 0.3598 1
Mo Mo4 4 0.2474 0.2479 0.0034 1
O O5 4 0.0040 0.6266 0.6959 1
O O6 4 0.0157 0.8039 0.4819 1
O O7 4 0.1184 0.6205 0.2938 1
O O8 4 0.1249 0.8791 0.7178 1
O O9 4 0.1268 0.0044 0.3120 1
O O10 4 0.1272 0.1780 0.0991 1
O O11 4 0.1365 0.8203 0.1028 1
O O12 4 0.1500 0.3412 0.3094 1
O O13 4 0.1538 0.1476 0.6917 1
O O14 4 0.1766 0.3645 0.9040 1
O O15 4 0.1810 0.6285 0.9077 1
O O16 4 0.1944 0.4968 0.5253 1
] | 3.589 | 0.027 | 0.5913 | 0.0335 |
MP | La2MgCoO6 | data_[La6Mg3Co3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6125]
_cell_length_b [5.6125]
_cell_length_c [13.4183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La2MgCoO6]
_chemical_formula_sum '[La6 Mg3 Co3 O18]'
_cell_volume [366.0517]
_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
[
La La0 6 0.0000 0.0000 0.2493 1
Mg Mg1 3 -0.0000 0.0000 0.5000 1
Co Co2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0104 0.5794 0.7489 1
] | 0.273 | 0.05 | 0.1354 | 0.0544 |
MP | Li4Nb2V3Co3O16 | data_[Li4Nb2V3Co3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9753]
_cell_length_b [5.9903]
_cell_length_c [9.7832]
_cell_angle_alpha [89.6653]
_cell_angle_beta [89.8885]
_cell_angle_gamma [60.2454]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Nb2V3Co3O16]
_chemical_formula_sum '[Li4 Nb2 V3 Co3 O16]'
_cell_volume [304.0009]
_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 0.3447 0.3087 0.3996 1
Li Li1 1 0.6685 0.6580 0.8999 1
Li Li2 1 0.9953 0.0126 0.9936 1
Li Li3 1 0.9970 0.0123 0.4902 1
Nb Nb4 1 0.3317 0.3431 0.9998 1
Nb Nb5 1 0.6567 0.6886 0.5001 1
V V6 1 0.1707 0.1823 0.7249 1
V V7 1 0.6525 0.1812 0.7168 1
V V8 1 0.8220 0.3595 0.2334 1
Co Co9 1 0.1709 0.6596 0.7145 1
Co Co10 1 0.3393 0.8347 0.2086 1
Co Co11 1 0.8270 0.8332 0.2087 1
O O12 1 0.0024 0.0173 0.8022 1
O O13 1 0.0366 0.4718 0.8423 1
O O14 1 0.1571 0.1831 0.0944 1
O O15 1 0.1634 0.6722 0.0855 1
O O16 1 0.3292 0.3088 0.6047 1
O O17 1 0.3338 0.8362 0.5908 1
O O18 1 0.4714 0.0358 0.8442 1
O O19 1 0.4880 0.4707 0.8427 1
O O20 1 0.5304 0.9409 0.3461 1
O O21 1 0.5397 0.4872 0.3413 1
O O22 1 0.6609 0.1800 0.0935 1
O O23 1 0.6883 0.6224 0.1068 1
O O24 1 0.8293 0.8418 0.5911 1
O O25 1 0.8324 0.3434 0.5928 1
O O26 1 0.9740 0.4886 0.3406 1
O O27 1 0.9870 0.0259 0.2987 1
] | 1.137 | 0.099 | 0.3387 | 0.0922 |
MP | Sm2MgS4 | data_[Sm16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.9199]
_cell_length_b [7.7278]
_cell_length_c [12.9495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Sm2MgS4]
_chemical_formula_sum '[Sm16 Mg8 S32]'
_cell_volume [1292.9110]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1094 0.8848 0.3153 1
Sm Sm1 4 0.1271 0.3832 0.6739 1
Sm Sm2 4 0.1342 0.6301 0.0064 1
Sm Sm3 4 0.1349 0.1300 0.0073 1
Mg Mg4 4 0.1111 0.3844 0.3075 1
Mg Mg5 4 0.1258 0.8797 0.6794 1
S S6 4 0.0119 0.8800 0.1213 1
S S7 4 0.0238 0.3724 0.1318 1
S S8 4 0.0301 0.3802 0.8706 1
S S9 4 0.0448 0.8736 0.8613 1
S S10 4 0.2108 0.8804 0.5021 1
S S11 4 0.2114 0.3809 0.4777 1
S S12 4 0.2315 0.6331 0.2232 1
S S13 4 0.2329 0.1307 0.2252 1
] | 1.382 | 0.033 | 0.3769 | 0.0392 |
MP | KP2WO8 | data_[K4P8W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1697]
_cell_length_b [12.0332]
_cell_length_c [12.7748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KP2WO8]
_chemical_formula_sum '[K4 P8 W4 O32]'
_cell_volume [733.6076]
_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 0.1850 0.6271 0.4497 1
P P1 4 0.1100 0.5655 0.8674 1
P P2 4 0.1115 0.1936 0.8475 1
W W3 4 0.4077 0.6185 0.1655 1
O O4 4 0.0518 0.7132 0.1222 1
O O5 4 0.0653 0.6745 0.7888 1
O O6 4 0.1374 0.0888 0.9130 1
O O7 4 0.1830 0.0275 0.6438 1
O O8 4 0.2520 0.0238 0.3235 1
O O9 4 0.2871 0.6090 0.9848 1
O O10 4 0.3998 0.2384 0.8557 1
O O11 4 0.4938 0.1281 0.1870 1
] | 3.519 | 0.0 | 0.5865 | 0.0 |
MP | Nb2VOs | data_[Nb4V2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.8666]
_cell_length_b [10.8057]
_cell_length_c [15.1969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nb2VOs]
_chemical_formula_sum '[Nb4 V2 Os2]'
_cell_volume [1456.0195]
_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
[
Nb Nb0 4 0.2441 0.0000 0.0000 1
V V1 2 0.0000 0.0000 0.0000 1
Os Os2 2 0.0000 0.5000 0.5000 1
] | 0.187 | 4.503 | 0.103 | 0.9332 |
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