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 | UAsH9O10 | data_[U4As4H36O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1665]
_cell_length_b [7.2376]
_cell_length_c [17.7237]
_cell_angle_alpha [89.9923]
_cell_angle_beta [89.8168]
_cell_angle_gamma [89.9246]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UAsH9O10]
_chemical_formula_sum '[U4 As4 H36 O40]'
_cell_volume [919.2931]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.2487 0.7515 0.9454 1
U U1 2 0.2516 0.7477 0.4459 1
As As2 2 0.2509 0.2489 0.9975 1
As As3 2 0.2511 0.2502 0.4988 1
H H4 2 0.0481 0.7305 0.6883 1
H H5 2 0.0516 0.7650 0.1881 1
H H6 2 0.0574 0.3868 0.8604 1
H H7 2 0.0748 0.1232 0.3558 1
H H8 2 0.1149 0.4414 0.7336 1
H H9 2 0.1209 0.0602 0.2301 1
H H10 2 0.1355 0.4369 0.6438 1
H H11 2 0.1425 0.0597 0.1412 1
H H12 2 0.1951 0.0011 0.6976 1
H H13 2 0.1987 0.5039 0.1947 1
H H14 2 0.3476 0.1218 0.6501 1
H H15 2 0.3543 0.3832 0.1503 1
H H16 2 0.3676 0.5847 0.6895 1
H H17 2 0.3781 0.9062 0.1907 1
H H18 2 0.4036 0.1195 0.7601 1
H H19 2 0.4168 0.3911 0.2615 1
H H20 2 0.4261 0.1224 0.8588 1
H H21 2 0.4341 0.3788 0.3589 1
O O22 2 0.0012 0.1410 0.3092 1
O O23 2 0.0060 0.6352 0.1886 1
O O24 2 0.0647 0.3061 0.5555 1
O O25 2 0.0689 0.1894 0.0561 1
O O26 2 0.1626 0.5123 0.6888 1
O O27 2 0.1687 0.9851 0.1867 1
O O28 2 0.1934 0.4360 0.9427 1
O O29 2 0.2046 0.0637 0.4421 1
O O30 2 0.2492 0.7481 0.8434 1
O O31 2 0.2503 0.7465 0.3435 1
O O32 2 0.2540 0.7569 0.0477 1
O O33 2 0.2540 0.7426 0.5481 1
O O34 2 0.2914 0.1008 0.7004 1
O O35 2 0.3035 0.0701 0.9367 1
O O36 2 0.3070 0.4169 0.2005 1
O O37 2 0.3071 0.4299 0.4390 1
O O38 2 0.4308 0.2050 0.5603 1
O O39 2 0.4344 0.2980 0.0565 1
O O40 2 0.4913 0.1512 0.8099 1
O O41 2 0.4979 0.6449 0.6895 1
] | 2.453 | 0.0 | 0.5012 | 0.0 |
MP | ZnPS3 | data_[Zn4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0108]
_cell_length_b [10.4102]
_cell_length_c [7.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnPS3]
_chemical_formula_sum '[Zn4 P4 S12]'
_cell_volume [452.0761]
_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 0.0000 0.3330 0.0000 1
P P1 4 0.0507 0.0000 0.1530 1
S S2 8 0.2384 0.1645 0.2238 1
S S3 4 0.2450 0.5000 0.2236 1
] | 1.98 | 0.026 | 0.4529 | 0.0325 |
MP | TiCdO3 | data_[Ti4Cd4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.6922]
_cell_length_b [5.4007]
_cell_length_c [5.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [TiCdO3]
_chemical_formula_sum '[Ti4 Cd4 O12]'
_cell_volume [229.4447]
_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
[
Ti Ti0 4 0.2507 0.2434 0.1684 1
Cd Cd1 2 0.0000 0.2497 0.6167 1
Cd Cd2 2 0.5000 0.2610 0.6946 1
O O3 4 0.2048 0.0498 0.8414 1
O O4 4 0.2975 0.4446 0.4394 1
O O5 2 0.0000 0.3367 0.1694 1
O O6 2 0.5000 0.1620 0.1110 1
] | 2.464 | 0.04 | 0.5022 | 0.0456 |
MP | Na2V2F7 | data_[Na32V32F112]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9632]
_cell_length_b [7.5423]
_cell_length_c [25.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2V2F7]
_chemical_formula_sum '[Na32 V32 F112]'
_cell_volume [2418.1322]
_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
[
Na Na0 8 0.1262 0.0084 0.8783 1
Na Na1 8 0.2472 0.4574 0.2472 1
Na Na2 4 0.0000 0.0000 0.0000 1
Na Na3 4 0.0000 0.2140 0.2500 1
Na Na4 4 0.0000 0.5000 0.0000 1
Na Na5 4 0.2500 0.2500 0.0000 1
V V6 8 0.1228 0.4918 0.3722 1
V V7 8 0.1264 0.2381 0.1257 1
V V8 8 0.1267 0.2604 0.6260 1
V V9 4 0.0000 0.2466 0.7500 1
V V10 4 0.2500 0.2500 0.5000 1
F F11 8 0.0143 0.2860 0.3567 1
F F12 8 0.0270 0.3275 0.9024 1
F F13 8 0.0710 0.0046 0.6078 1
F F14 8 0.0802 0.4463 0.7904 1
F F15 8 0.0811 0.0537 0.7912 1
F F16 8 0.0880 0.2773 0.0456 1
F F17 8 0.1132 0.2494 0.7070 1
F F18 8 0.1399 0.2797 0.5452 1
F F19 8 0.1618 0.4221 0.4532 1
F F20 8 0.1669 0.1931 0.2051 1
F F21 8 0.1686 0.0387 0.4681 1
F F22 8 0.1812 0.4816 0.1431 1
F F23 8 0.2201 0.3095 0.3439 1
F F24 8 0.2314 0.3044 0.8906 1
] | 0.367 | 0.005 | 0.1665 | 0.0088 |
MP | SrH4(ClO)2 | data_[Sr4H16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8497]
_cell_length_b [6.4634]
_cell_length_c [6.7226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrH4(ClO)2]
_chemical_formula_sum '[Sr4 H16 Cl8 O8]'
_cell_volume [496.1547]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2568 0.2500 1
H H1 8 0.1211 0.3047 0.8801 1
H H2 8 0.1900 0.4588 0.0496 1
Cl Cl3 8 0.1460 0.0938 0.6533 1
O O4 8 0.1093 0.4184 0.9737 1
] | 5.003 | 0.011 | 0.6733 | 0.0164 |
MP | SbSNF5 | data_[Sb16S16N16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5890]
_cell_length_b [16.5085]
_cell_length_c [15.9730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbSNF5]
_chemical_formula_sum '[Sb16 S16 N16 F80]'
_cell_volume [2226.3455]
_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
[
Sb Sb0 4 0.0587 0.7450 0.7556 1
Sb Sb1 4 0.3726 0.1681 0.0299 1
Sb Sb2 4 0.3902 0.0224 0.7050 1
Sb Sb3 4 0.4756 0.2152 0.3209 1
S S4 4 0.0419 0.6287 0.0066 1
S S5 4 0.0452 0.0064 0.1364 1
S S6 4 0.1365 0.6092 0.5067 1
S S7 4 0.1903 0.0140 0.4316 1
N N8 4 0.0562 0.5710 0.4203 1
N N9 4 0.0910 0.0876 0.4537 1
N N10 4 0.1165 0.5648 0.5906 1
N N11 4 0.1469 0.5725 0.9606 1
F F12 4 0.0204 0.7334 0.6341 1
F F13 4 0.0474 0.6294 0.7673 1
F F14 4 0.0665 0.6395 0.2435 1
F F15 4 0.0991 0.7457 0.3775 1
F F16 4 0.1656 0.2455 0.2464 1
F F17 4 0.1797 0.0145 0.6376 1
F F18 4 0.1906 0.2358 0.0235 1
F F19 4 0.2308 0.0801 0.9895 1
F F20 4 0.2836 0.7377 0.7565 1
F F21 4 0.3052 0.0136 0.8065 1
F F22 4 0.3444 0.7210 0.0859 1
F F23 4 0.3607 0.1383 0.1448 1
F F24 4 0.3635 0.1390 0.3804 1
F F25 4 0.3778 0.1931 0.9078 1
F F26 4 0.3820 0.1377 0.7081 1
F F27 4 0.3964 0.5218 0.7344 1
F F28 4 0.3975 0.5986 0.2038 1
F F29 4 0.4514 0.5978 0.4720 1
F F30 4 0.4640 0.0227 0.5990 1
F F31 4 0.4915 0.7434 0.9348 1
] | 2.216 | 0.1 | 0.478 | 0.0929 |
MP | NbCoSn | data_[Nb4Co4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9730]
_cell_length_b [5.9730]
_cell_length_c [5.9730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NbCoSn]
_chemical_formula_sum '[Nb4 Co4 Sn4]'
_cell_volume [213.0973]
_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 0.5000 1
Co Co1 4 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
] | 0.97 | 0.0 | 0.3094 | 0.0 |
MP | K3Nd(BO3)2 | data_[K12Nd4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1567]
_cell_length_b [7.2522]
_cell_length_c [11.3393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3Nd(BO3)2]
_chemical_formula_sum '[K12 Nd4 B8 O24]'
_cell_volume [753.0015]
_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 0.1995 0.5043 0.4024 1
K K1 4 0.0610 0.7500 0.1304 1
Nd Nd2 4 0.1260 0.7500 0.6687 1
B B3 4 0.0621 0.2500 0.1259 1
B B4 4 0.0894 0.2500 0.6168 1
O O5 8 0.1284 0.0828 0.6696 1
O O6 4 0.0091 0.2500 0.5116 1
O O7 4 0.0878 0.7500 0.8853 1
O O8 4 0.1210 0.2500 0.2415 1
O O9 4 0.1595 0.2500 0.0328 1
] | 3.37 | 0.0 | 0.576 | 0.0 |
MP | Cs3Nb2I9 | data_[Cs6Nb4I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.6042]
_cell_length_b [8.6042]
_cell_length_c [19.9371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Nb2I9]
_chemical_formula_sum '[Cs6 Nb4 I18]'
_cell_volume [1278.2286]
_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 0.3333 0.6667 0.4312 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Nb Nb2 4 0.3333 0.6667 0.6794 1
I I3 12 0.1769 0.3538 0.5950 1
I I4 6 0.0034 0.5017 0.2500 1
] | 0.435 | 0.0 | 0.1869 | 0.0 |
MP | Li7Fe4P9O32 | data_[Li14Fe8P18O64]
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 [P-42_1c]
_cell_length_a [13.8572]
_cell_length_b [13.8572]
_cell_length_c [6.3879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Li7Fe4P9O32]
_chemical_formula_sum '[Li14 Fe8 P18 O64]'
_cell_volume [1226.6224]
_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 8 0.1065 0.2554 0.1880 1
Li Li1 4 0.0000 0.5000 0.3661 1
Li Li2 2 0.0000 0.0000 0.0000 1
Fe Fe3 8 0.1211 0.8032 0.3764 1
P P4 8 0.0600 0.3079 0.6166 1
P P5 8 0.1073 0.7531 0.8665 1
P P6 2 0.0000 0.0000 0.5000 1
O O7 8 0.0055 0.2713 0.8296 1
O O8 8 0.0131 0.2579 0.4269 1
O O9 8 0.0566 0.4170 0.6144 1
O O10 8 0.0605 0.9350 0.3508 1
O O11 8 0.1065 0.8120 0.0676 1
O O12 8 0.1400 0.8200 0.6877 1
O O13 8 0.1582 0.6619 0.3756 1
O O14 8 0.1638 0.2696 0.6474 1
] | 2.608 | 0.042 | 0.5153 | 0.0474 |
MP | KPuP2S7 | data_[K4Pu4P8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pu 1.2800 1.7500 0.9675
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7898]
_cell_length_b [12.4469]
_cell_length_c [9.0780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPuP2S7]
_chemical_formula_sum '[K4 Pu4 P8 S28]'
_cell_volume [1106.1804]
_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 0.3948 0.1931 0.3676 1
Pu Pu1 4 0.1409 0.6399 0.8927 1
P P2 4 0.1852 0.0371 0.6959 1
P P3 4 0.2723 0.6041 0.5234 1
S S4 4 0.0155 0.5564 0.1735 1
S S5 4 0.0898 0.6731 0.5765 1
S S6 4 0.1460 0.1936 0.6459 1
S S7 4 0.2479 0.0512 0.9218 1
S S8 4 0.3331 0.5249 0.0653 1
S S9 4 0.3632 0.5569 0.7131 1
S S10 4 0.3665 0.7117 0.3900 1
] | 0.007 | 0.0 | 0.0079 | 0.0 |
MP | SrCa7Ti2Mn6O22 | data_[Sr4Ca28Ti8Mn24O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.8890]
_cell_length_b [10.9226]
_cell_length_c [15.7744]
_cell_angle_alpha [89.7160]
_cell_angle_beta [89.9755]
_cell_angle_gamma [88.9114]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Ti2Mn6O22]
_chemical_formula_sum '[Sr4 Ca28 Ti8 Mn24 O88]'
_cell_volume [1875.7821]
_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 1 0.4879 0.9884 0.8831 1
Sr Sr1 1 0.7525 0.2433 0.6070 1
Sr Sr2 1 0.7736 0.2237 0.8801 1
Sr Sr3 1 0.9982 0.5018 0.6091 1
Ca Ca4 1 0.0025 0.4990 0.1472 1
Ca Ca5 1 0.0035 0.0127 0.3733 1
Ca Ca6 1 0.0162 0.5459 0.8805 1
Ca Ca7 1 0.2409 0.2704 0.3713 1
Ca Ca8 1 0.2418 0.2314 0.1416 1
Ca Ca9 1 0.2430 0.7695 0.3747 1
Ca Ca10 1 0.2452 0.7765 0.8801 1
Ca Ca11 1 0.2481 0.7306 0.6074 1
Ca Ca12 1 0.2524 0.7290 0.1411 1
Ca Ca13 1 0.2634 0.2236 0.8861 1
Ca Ca14 1 0.2638 0.2361 0.6023 1
Ca Ca15 1 0.4907 0.9660 0.1362 1
Ca Ca16 1 0.4956 0.4978 0.6055 1
Ca Ca17 1 0.5001 0.5234 0.3751 1
Ca Ca18 1 0.5014 0.9620 0.6069 1
Ca Ca19 1 0.5018 0.4976 0.1459 1
Ca Ca20 1 0.5043 0.0111 0.3741 1
Ca Ca21 1 0.5160 0.5460 0.8761 1
Ca Ca22 1 0.7400 0.2313 0.1444 1
Ca Ca23 1 0.7411 0.2691 0.3717 1
Ca Ca24 1 0.7434 0.7363 0.6011 1
Ca Ca25 1 0.7462 0.7681 0.3749 1
Ca Ca26 1 0.7520 0.7704 0.8819 1
Ca Ca27 1 0.7524 0.7276 0.1408 1
Ca Ca28 1 0.9870 0.9802 0.8853 1
Ca Ca29 1 0.9923 0.9663 0.1368 1
Ca Ca30 1 0.9987 0.5232 0.3752 1
Ca Ca31 1 0.9997 0.9652 0.6056 1
Ti Ti32 1 0.0671 0.2644 0.7650 1
Ti Ti33 1 0.2251 0.9866 0.7412 1
Ti Ti34 1 0.2390 0.9890 0.0135 1
Ti Ti35 1 0.4864 0.2328 0.0090 1
Ti Ti36 1 0.5494 0.2711 0.7672 1
Ti Ti37 1 0.7289 0.9746 0.7413 1
Ti Ti38 1 0.7390 0.9883 0.0147 1
Ti Ti39 1 0.9923 0.2337 0.0136 1
Mn Mn40 1 0.0062 0.7456 0.0064 1
Mn Mn41 1 0.2465 0.4989 0.2545 1
Mn Mn42 1 0.2478 0.5155 0.7435 1
Mn Mn43 1 0.2493 0.4967 0.4927 1
Mn Mn44 1 0.2494 0.0018 0.2540 1
Mn Mn45 1 0.2520 0.0025 0.4962 1
Mn Mn46 1 0.2649 0.5058 0.0117 1
Mn Mn47 1 0.4926 0.2490 0.2506 1
Mn Mn48 1 0.4930 0.7445 0.7474 1
Mn Mn49 1 0.4952 0.7490 0.4936 1
Mn Mn50 1 0.4959 0.2483 0.4868 1
Mn Mn51 1 0.4996 0.7502 0.2538 1
Mn Mn52 1 0.5071 0.7400 0.0049 1
Mn Mn53 1 0.7460 0.4986 0.2545 1
Mn Mn54 1 0.7460 0.5224 0.7416 1
Mn Mn55 1 0.7476 0.4988 0.4926 1
Mn Mn56 1 0.7492 0.0007 0.2533 1
Mn Mn57 1 0.7531 0.0031 0.4946 1
Mn Mn58 1 0.7704 0.5029 0.0112 1
Mn Mn59 1 0.9921 0.2502 0.2523 1
Mn Mn60 1 0.9943 0.7481 0.7484 1
Mn Mn61 1 0.9988 0.7506 0.4942 1
Mn Mn62 1 0.9991 0.7515 0.2547 1
Mn Mn63 1 0.9997 0.2499 0.4879 1
O O64 1 0.0261 0.2779 0.1211 1
O O65 1 0.0298 0.7470 0.6195 1
O O66 1 0.0384 0.7498 0.1299 1
O O67 1 0.0740 0.9185 0.7549 1
O O68 1 0.0954 0.3931 0.2713 1
O O69 1 0.1037 0.8936 0.9889 1
O O70 1 0.1037 0.8942 0.2690 1
O O71 1 0.1056 0.3934 0.4789 1
O O72 1 0.1101 0.8979 0.4814 1
O O73 1 0.1402 0.6445 0.2732 1
O O74 1 0.1423 0.1589 0.9912 1
O O75 1 0.1424 0.6417 0.4793 1
O O76 1 0.1445 0.1487 0.2649 1
O O77 1 0.1454 0.3965 0.8179 1
O O78 1 0.1469 0.6641 0.7731 1
O O79 1 0.1511 0.1517 0.4833 1
O O80 1 0.1522 0.6401 0.9742 1
O O81 1 0.2051 0.0078 0.1249 1
O O82 1 0.2098 0.1735 0.7441 1
O O83 1 0.2124 0.0126 0.6230 1
O O84 1 0.2154 0.5058 0.1324 1
O O85 1 0.2285 0.4938 0.6189 1
O O86 1 0.2596 0.0019 0.8680 1
O O87 1 0.2871 0.4860 0.3735 1
O O88 1 0.2886 0.9937 0.3774 1
O O89 1 0.3393 0.8596 0.7295 1
O O90 1 0.3532 0.3557 0.2293 1
O O91 1 0.3534 0.8578 0.0183 1
O O92 1 0.3563 0.8608 0.2297 1
O O93 1 0.3566 0.8593 0.5202 1
O O94 1 0.3573 0.3552 0.5077 1
O O95 1 0.3628 0.3543 0.9834 1
O O96 1 0.3857 0.6087 0.5104 1
O O97 1 0.3864 0.1048 0.0222 1
O O98 1 0.3890 0.6118 0.2388 1
O O99 1 0.3928 0.1103 0.2215 1
O O100 1 0.3991 0.1081 0.5250 1
O O101 1 0.4151 0.5848 0.7438 1
O O102 1 0.4191 0.5954 0.0143 1
O O103 1 0.4569 0.2287 0.3662 1
O O104 1 0.4587 0.7502 0.3749 1
O O105 1 0.4593 0.7526 0.8723 1
O O106 1 0.4656 0.2179 0.8595 1
O O107 1 0.4704 0.3002 0.6694 1
O O108 1 0.5272 0.7430 0.6216 1
O O109 1 0.5306 0.2798 0.1151 1
O O110 1 0.5362 0.7480 0.1306 1
O O111 1 0.5800 0.9053 0.7521 1
O O112 1 0.5987 0.3959 0.2704 1
O O113 1 0.6006 0.3889 0.4838 1
O O114 1 0.6055 0.8893 0.4842 1
O O115 1 0.6068 0.8975 0.2692 1
O O116 1 0.6107 0.8849 0.9884 1
O O117 1 0.6355 0.1462 0.9848 1
O O118 1 0.6369 0.6418 0.4761 1
O O119 1 0.6430 0.6445 0.2732 1
O O120 1 0.6439 0.6613 0.7769 1
O O121 1 0.6454 0.3975 0.8090 1
O O122 1 0.6456 0.1458 0.4803 1
O O123 1 0.6457 0.1494 0.2642 1
O O124 1 0.6531 0.6313 0.9700 1
O O125 1 0.6718 0.1569 0.7495 1
O O126 1 0.7048 0.0080 0.1261 1
O O127 1 0.7164 0.5043 0.1315 1
O O128 1 0.7208 0.5003 0.6180 1
O O129 1 0.7219 0.0078 0.6248 1
O O130 1 0.7732 0.9910 0.8641 1
O O131 1 0.7845 0.4842 0.3729 1
O O132 1 0.7876 0.9930 0.3712 1
O O133 1 0.8384 0.8431 0.7279 1
O O134 1 0.8507 0.3559 0.2304 1
O O135 1 0.8552 0.8593 0.2287 1
O O136 1 0.8562 0.8583 0.0228 1
O O137 1 0.8587 0.8630 0.5161 1
O O138 1 0.8627 0.3618 0.5076 1
O O139 1 0.8798 0.6167 0.5056 1
O O140 1 0.8849 0.1084 0.0188 1
O O141 1 0.8870 0.6098 0.2382 1
O O142 1 0.8898 0.1078 0.2217 1
O O143 1 0.8910 0.3647 0.9724 1
O O144 1 0.9018 0.1117 0.5213 1
O O145 1 0.9125 0.5864 0.7532 1
O O146 1 0.9178 0.6024 0.0173 1
O O147 1 0.9565 0.2287 0.3668 1
O O148 1 0.9620 0.7500 0.3737 1
O O149 1 0.9673 0.7585 0.8799 1
O O150 1 0.9773 0.2907 0.6721 1
O O151 1 0.9861 0.1864 0.8481 1
] | 0.073 | 0.075 | 0.0506 | 0.0745 |
MP | Nb6HI11 | data_[Nb24H4I44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.7348]
_cell_length_b [15.9713]
_cell_length_c [11.5963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Nb6HI11]
_chemical_formula_sum '[Nb24 H4 I44]'
_cell_volume [2543.7852]
_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 0.1278 0.5512 0.0784 1
Nb Nb1 4 0.1307 0.9487 0.4324 1
Nb Nb2 4 0.1650 0.0484 0.6407 1
Nb Nb3 4 0.1742 0.4512 0.8734 1
Nb Nb4 4 0.2243 0.1069 0.4116 1
Nb Nb5 4 0.2265 0.4010 0.1161 1
H H6 4 0.2474 0.0017 0.5097 1
I I7 4 0.0211 0.1019 0.4772 1
I I8 4 0.0274 0.3947 0.0327 1
I I9 4 0.0442 0.1263 0.8261 1
I I10 4 0.0589 0.3814 0.6721 1
I I11 4 0.0675 0.8883 0.6563 1
I I12 4 0.0734 0.6116 0.8509 1
I I13 4 0.1807 0.2650 0.2843 1
I I14 4 0.1866 0.0111 0.2090 1
I I15 4 0.1887 0.5111 0.3078 1
I I16 4 0.2319 0.7082 0.1096 1
I I17 4 0.2353 0.7907 0.4252 1
] | 0.127 | 0.009 | 0.0772 | 0.014 |
MP | Mg2SiO4 | data_[Mg8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4818]
_cell_length_b [7.3922]
_cell_length_c [7.5489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Mg2SiO4]
_chemical_formula_sum '[Mg8 Si4 O16]'
_cell_volume [305.8956]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0931 0.2561 0.6420 1
Mg Mg1 4 0.2168 0.0631 0.9592 1
Si Si2 4 0.1296 0.3561 0.2345 1
O O3 4 0.0465 0.2867 0.0398 1
O O4 4 0.1242 0.5133 0.7117 1
O O5 4 0.1397 0.9271 0.1922 1
O O6 4 0.2254 0.2176 0.3942 1
] | 3.431 | 0.195 | 0.5804 | 0.1532 |
MP | Lu2TeO6 | data_[Lu6Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.0954]
_cell_length_b [9.0954]
_cell_length_c [5.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Lu2TeO6]
_chemical_formula_sum '[Lu6 Te3 O18]'
_cell_volume [362.5898]
_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
[
Lu Lu0 3 0.0000 0.2901 0.5000 1
Lu Lu1 3 0.0000 0.6273 0.0000 1
Te Te2 2 0.3333 0.6667 0.5083 1
Te Te3 1 0.0000 0.0000 0.0000 1
O O4 6 0.0852 0.8812 0.7858 1
O O5 6 0.1296 0.5424 0.7260 1
O O6 6 0.2201 0.7592 0.2913 1
] | 2.982 | 0.0 | 0.5468 | 0.0 |
MP | Na2In2Mo5O16 | data_[Na2In2Mo5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.1796]
_cell_length_b [6.1796]
_cell_length_c [10.8158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Na2In2Mo5O16]
_chemical_formula_sum '[Na2 In2 Mo5 O16]'
_cell_volume [357.6972]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.7653 1
Na Na1 1 0.3333 0.6667 0.9985 1
In In2 1 0.3333 0.6667 0.2870 1
In In3 1 0.3333 0.6667 0.6950 1
Mo Mo4 3 0.3340 0.1670 0.4912 1
Mo Mo5 1 0.0000 0.0000 0.1326 1
Mo Mo6 1 0.6667 0.3333 0.8641 1
O O7 3 0.0016 0.5008 0.8238 1
O O8 3 0.1545 0.3091 0.5981 1
O O9 3 0.1671 0.3342 0.1675 1
O O10 3 0.5050 0.0099 0.3972 1
O O11 1 0.0000 0.0000 0.3870 1
O O12 1 0.0000 0.0000 0.9703 1
O O13 1 0.6667 0.3333 0.0237 1
O O14 1 0.6667 0.3333 0.5957 1
] | 1.564 | 0.056 | 0.4023 | 0.0594 |
MP | LiVF4 | data_[Li4V4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4367]
_cell_length_b [6.4009]
_cell_length_c [9.0730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li4 V4 F16]'
_cell_volume [315.7420]
_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 0.0077 0.5314 0.5913 1
V V1 4 0.0131 0.7322 0.2579 1
F F2 4 0.0885 0.4574 0.3805 1
F F3 4 0.1566 0.2999 0.6934 1
F F4 4 0.1578 0.0087 0.3558 1
F F5 4 0.2309 0.2662 0.0937 1
] | 2.434 | 0.081 | 0.4994 | 0.079 |
MP | Na7AlSn11(PO4)18 | data_[Na7Al1Sn11P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6642]
_cell_length_b [9.0562]
_cell_length_c [21.3999]
_cell_angle_alpha [87.9347]
_cell_angle_beta [89.8982]
_cell_angle_gamma [61.4533]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7AlSn11(PO4)18]
_chemical_formula_sum '[Na7 Al1 Sn11 P18 O72]'
_cell_volume [1473.8167]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.9999 0.5001 1
Na Na1 1 0.1120 0.1164 0.1308 1
Na Na2 1 0.3333 0.3333 0.6668 1
Na Na3 1 0.3393 0.3313 0.1661 1
Na Na4 1 0.6669 0.6669 0.3332 1
Na Na5 1 0.6671 0.6669 0.8337 1
Na Na6 1 0.9973 0.9991 0.9979 1
Al Al7 1 0.5381 0.9351 0.1168 1
Sn Sn8 1 0.1361 0.7258 0.2156 1
Sn Sn9 1 0.1391 0.7215 0.7153 1
Sn Sn10 1 0.1923 0.6124 0.9526 1
Sn Sn11 1 0.1970 0.6061 0.4509 1
Sn Sn12 1 0.4702 0.0596 0.8830 1
Sn Sn13 1 0.4732 0.0548 0.3823 1
Sn Sn14 1 0.5274 0.9451 0.6182 1
Sn Sn15 1 0.7992 0.3961 0.0471 1
Sn Sn16 1 0.8029 0.3941 0.5494 1
Sn Sn17 1 0.8607 0.2792 0.2844 1
Sn Sn18 1 0.8639 0.2727 0.7841 1
P P19 1 0.0410 0.3339 0.4165 1
P P20 1 0.0977 0.0975 0.6527 1
P P21 1 0.1398 0.4301 0.8194 1
P P22 1 0.1942 0.9027 0.8476 1
P P23 1 0.2420 0.2309 0.0154 1
P P24 1 0.2998 0.9960 0.2494 1
P P25 1 0.3752 0.6757 0.0840 1
P P26 1 0.4309 0.4308 0.3195 1
P P27 1 0.4727 0.7638 0.4859 1
P P28 1 0.5276 0.2363 0.5143 1
P P29 1 0.5689 0.5690 0.6807 1
P P30 1 0.6250 0.3332 0.9168 1
P P31 1 0.7075 0.0006 0.7498 1
P P32 1 0.7590 0.7703 0.9890 1
P P33 1 0.7969 0.0951 0.1520 1
P P34 1 0.8532 0.5770 0.1795 1
P P35 1 0.9027 0.9023 0.3472 1
P P36 1 0.9592 0.6662 0.5836 1
O O37 1 0.0149 0.7125 0.5203 1
O O38 1 0.0234 0.0721 0.8412 1
O O39 1 0.0259 0.5904 0.1784 1
O O40 1 0.0337 0.2017 0.7117 1
O O41 1 0.0369 0.8302 0.4023 1
O O42 1 0.0584 0.4952 0.4181 1
O O43 1 0.0668 0.2286 0.0328 1
O O44 1 0.1031 0.6256 0.6339 1
O O45 1 0.1181 0.5514 0.8713 1
O O46 1 0.1228 0.1556 0.2621 1
O O47 1 0.1350 0.9147 0.6629 1
O O48 1 0.1512 0.5047 0.7544 1
O O49 1 0.1820 0.8281 0.9124 1
O O50 1 0.2027 0.4150 0.0051 1
O O51 1 0.2123 0.1770 0.4004 1
O O52 1 0.2157 0.7821 0.7956 1
O O53 1 0.2317 0.7130 0.0332 1
O O54 1 0.2667 0.1055 0.6350 1
O O55 1 0.2742 0.8387 0.2483 1
O O56 1 0.2967 0.5023 0.2643 1
O O57 1 0.2993 0.1325 0.9550 1
O O58 1 0.3046 0.7445 0.4882 1
O O59 1 0.3103 0.2605 0.8257 1
O O60 1 0.3174 0.6236 0.1463 1
O O61 1 0.3568 0.4055 0.5078 1
O O62 1 0.3621 0.9222 0.8450 1
O O63 1 0.3635 0.0330 0.1862 1
O O64 1 0.3670 0.5349 0.3785 1
O O65 1 0.3702 0.1484 0.0713 1
O O66 1 0.3987 0.8325 0.0892 1
O O67 1 0.3998 0.5611 0.6982 1
O O68 1 0.4379 0.9582 0.3013 1
O O69 1 0.4512 0.8846 0.5377 1
O O70 1 0.4536 0.4900 0.9328 1
O O71 1 0.4686 0.2477 0.3297 1
O O72 1 0.4844 0.8383 0.4210 1
O O73 1 0.5157 0.1616 0.5790 1
O O74 1 0.5317 0.7518 0.6705 1
O O75 1 0.5430 0.5136 0.0677 1
O O76 1 0.5493 0.1154 0.4624 1
O O77 1 0.5637 0.0413 0.6994 1
O O78 1 0.5999 0.4390 0.3018 1
O O79 1 0.6086 0.1715 0.9152 1
O O80 1 0.6297 0.8384 0.9319 1
O O81 1 0.6327 0.4651 0.6216 1
O O82 1 0.6372 0.0671 0.1513 1
O O83 1 0.6433 0.5943 0.4921 1
O O84 1 0.6515 0.9543 0.8130 1
O O85 1 0.6817 0.3794 0.8537 1
O O86 1 0.6873 0.8683 0.0481 1
O O87 1 0.6875 0.7450 0.1683 1
O O88 1 0.6955 0.2557 0.5117 1
O O89 1 0.7034 0.4968 0.7357 1
O O90 1 0.7251 0.1620 0.7514 1
O O91 1 0.7337 0.8945 0.3650 1
O O92 1 0.7697 0.2920 0.9672 1
O O93 1 0.7821 0.2153 0.2040 1
O O94 1 0.7875 0.8231 0.5993 1
O O95 1 0.8022 0.5838 0.9958 1
O O96 1 0.8212 0.1724 0.0886 1
O O97 1 0.8441 0.4992 0.2446 1
O O98 1 0.8652 0.0855 0.3370 1
O O99 1 0.8790 0.8437 0.7339 1
O O100 1 0.8853 0.4441 0.1295 1
O O101 1 0.8971 0.3745 0.3660 1
O O102 1 0.9304 0.7753 0.9706 1
O O103 1 0.9418 0.5047 0.5818 1
O O104 1 0.9634 0.1696 0.5976 1
O O105 1 0.9664 0.7985 0.2881 1
O O106 1 0.9714 0.4111 0.8216 1
O O107 1 0.9780 0.9319 0.1590 1
O O108 1 0.9850 0.2875 0.4797 1
] | 3.319 | 0.007 | 0.5724 | 0.0115 |
MP | Sr2CrSbO6 | data_[Sr4Cr2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.6148]
_cell_length_b [5.6148]
_cell_length_c [8.0904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2CrSbO6]
_chemical_formula_sum '[Sr4 Cr2 Sb2 O12]'
_cell_volume [255.0559]
_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 0.0000 0.5000 0.2500 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2044 0.7084 0.5000 1
O O4 4 0.0000 0.0000 0.2517 1
] | 1.703 | 0.001 | 0.4203 | 0.0024 |
MP | Na3TaN2 | data_[Na48Ta16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.5562]
_cell_length_b [11.5562]
_cell_length_c [11.5562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Na3TaN2]
_chemical_formula_sum '[Na48 Ta16 N32]'
_cell_volume [1543.2901]
_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
[
Na Na0 48 0.0961 0.1648 0.3705 1
Ta Ta1 16 0.0992 0.4008 0.5992 1
N N2 24 0.0000 0.2500 0.0908 1
N N3 8 0.0000 0.0000 0.0000 1
] | 0.009 | 0.489 | 0.0097 | 0.2914 |
MP | Na2BeCl4 | data_[Na8Be4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6607]
_cell_length_b [8.1188]
_cell_length_c [6.1309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2BeCl4]
_chemical_formula_sum '[Na8 Be4 Cl16]'
_cell_volume [679.9617]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.2257 0.2500 0.5075 1
Be Be2 4 0.0928 0.7500 0.5887 1
Cl Cl3 8 0.1619 0.5475 0.7139 1
Cl Cl4 4 0.0473 0.2500 0.2875 1
Cl Cl5 4 0.0934 0.7500 0.2582 1
] | 5.455 | 0.0 | 0.695 | 0.0 |
MP | SrLa2BeO5 | data_[Sr4La8Be4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.7910]
_cell_length_b [6.7354]
_cell_length_c [7.4009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SrLa2BeO5]
_chemical_formula_sum '[Sr4 La8 Be4 O20]'
_cell_volume [488.0588]
_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 0.1753 0.9170 0.9818 1
La La1 4 0.0238 0.4041 0.7461 1
La La2 4 0.1723 0.9251 0.5279 1
Be Be3 4 0.0994 0.1925 0.2493 1
O O4 4 0.0097 0.9840 0.2491 1
O O5 4 0.0669 0.3038 0.4401 1
O O6 4 0.0675 0.3111 0.0597 1
O O7 4 0.2220 0.6628 0.2457 1
O O8 4 0.2306 0.6354 0.7501 1
] | 3.831 | 0.008 | 0.6072 | 0.0128 |
MP | NiH12C4(N2O3)2 | data_[Ni2H24C8N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [9.3047]
_cell_length_b [9.3047]
_cell_length_c [7.1575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NiH12C4(N2O3)2]
_chemical_formula_sum '[Ni2 H24 C8 N8 O12]'
_cell_volume [536.6616]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.0000 0.0000 0.5000 1
H H2 12 0.0958 0.4511 0.3337 1
H H3 6 0.1589 0.5795 0.1287 1
H H4 6 0.2690 0.5379 0.6109 1
C C5 6 0.1576 0.5788 0.2815 1
C C6 2 0.3333 0.6667 0.5614 1
N N7 6 0.1096 0.2193 0.8333 1
N N8 2 0.3333 0.6667 0.3514 1
O O9 6 0.1095 0.2189 0.6531 1
O O10 6 0.1784 0.3568 0.9099 1
] | 2.15 | 0.462 | 0.4712 | 0.2807 |
MP | Mg2Mn2(SiO4)3 | data_[Mg16Mn16Si24O96]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.6349]
_cell_length_b [11.6349]
_cell_length_c [11.7458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Mg2Mn2(SiO4)3]
_chemical_formula_sum '[Mg16 Mn16 Si24 O96]'
_cell_volume [1590.0280]
_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
[
Mg Mg0 16 0.1200 0.2500 0.3750 1
Mn Mn1 16 0.0000 0.2500 0.1250 1
Si Si2 16 0.1242 0.2500 0.8750 1
Si Si3 8 0.0000 0.0000 0.0000 1
O O4 32 0.0321 0.2055 0.7792 1
O O5 32 0.0559 0.1004 0.0826 1
O O6 32 0.1555 0.2199 0.5774 1
] | 1.337 | 0.116 | 0.3703 | 0.104 |
MP | CaSn2S5 | data_[Ca8Sn16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.0496]
_cell_length_b [13.0286]
_cell_length_c [18.9178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CaSn2S5]
_chemical_formula_sum '[Ca8 Sn16 S40]'
_cell_volume [1737.5338]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.2073 0.3644 1
Sn Sn1 8 0.0000 0.0075 0.8564 1
Sn Sn2 8 0.0000 0.1684 0.6735 1
S S3 16 0.2362 0.1208 0.9135 1
S S4 8 0.0000 0.0072 0.2724 1
S S5 8 0.0000 0.1607 0.0918 1
S S6 8 0.2500 0.2397 0.2500 1
] | 0.333 | 0.168 | 0.1557 | 0.1372 |
MP | Li2Fe7(OF2)4 | data_[Li8Fe28O16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.4584]
_cell_length_b [8.5507]
_cell_length_c [6.3554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Fe7(OF2)4]
_chemical_formula_sum '[Li8 Fe28 O16 F32]'
_cell_volume [1058.5335]
_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 0.2458 0.2499 0.5179 1
Li Li1 4 0.4959 0.3542 0.2389 1
Fe Fe2 4 0.0105 0.4925 0.5132 1
Fe Fe3 4 0.0836 0.2331 0.3710 1
Fe Fe4 4 0.1573 0.4851 0.6690 1
Fe Fe5 4 0.1637 0.1439 0.8989 1
Fe Fe6 4 0.3252 0.3504 0.0494 1
Fe Fe7 4 0.3320 0.0119 0.8305 1
Fe Fe8 4 0.4179 0.2772 0.7047 1
O O9 4 0.0858 0.4844 0.3318 1
O O10 4 0.1688 0.2459 0.6356 1
O O11 4 0.3294 0.2410 0.7880 1
O O12 4 0.4967 0.2360 0.9723 1
F F13 4 0.0772 0.0174 0.8450 1
F F14 4 0.1686 0.2502 0.1906 1
F F15 4 0.2394 0.4928 0.9993 1
F F16 4 0.2564 0.0071 0.0035 1
F F17 4 0.3336 0.2357 0.3444 1
F F18 4 0.4113 0.0066 0.6551 1
F F19 4 0.4120 0.4773 0.1682 1
F F20 4 0.4966 0.2329 0.5157 1
] | 1.654 | 0.109 | 0.4141 | 0.0992 |
MP | MnOF | data_[Mn8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5707]
_cell_length_b [7.6585]
_cell_length_c [7.7006]
_cell_angle_alpha [94.8501]
_cell_angle_beta [90.2856]
_cell_angle_gamma [90.1833]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn8 O8 F8]'
_cell_volume [268.5852]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0357 0.7039 0.5381 1
Mn Mn1 1 0.0447 0.2995 0.4317 1
Mn Mn2 1 0.4857 0.0522 0.7181 1
Mn Mn3 1 0.4894 0.9500 0.3156 1
Mn Mn4 1 0.5169 0.4621 0.8091 1
Mn Mn5 1 0.5199 0.5597 0.2096 1
Mn Mn6 1 0.9976 0.1850 0.0389 1
Mn Mn7 1 0.9988 0.7856 0.9392 1
O O8 1 0.2023 0.0038 0.9000 1
O O9 1 0.2242 0.1418 0.2564 1
O O10 1 0.2291 0.6471 0.7567 1
O O11 1 0.2494 0.5113 0.3908 1
O O12 1 0.2737 0.9231 0.5280 1
O O13 1 0.7145 0.2320 0.8558 1
O O14 1 0.7274 0.6017 0.9878 1
O O15 1 0.7312 0.7443 0.3554 1
F F16 1 0.2408 0.7684 0.1569 1
F F17 1 0.2610 0.4140 0.0355 1
F F18 1 0.2716 0.2876 0.6668 1
F F19 1 0.7339 0.9630 0.0974 1
F F20 1 0.7451 0.1208 0.4979 1
F F21 1 0.7568 0.8384 0.7216 1
F F22 1 0.7609 0.3295 0.2148 1
F F23 1 0.7896 0.4754 0.5779 1
] | 0.165 | 0.084 | 0.0939 | 0.0813 |
MP | Na16Al12Si12I3ClO48 | data_[Na16Al12Si12I3Cl1O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [9.0818]
_cell_length_b [9.0818]
_cell_length_c [18.1634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [Na16Al12Si12I3ClO48]
_chemical_formula_sum '[Na16 Al12 Si12 I3 Cl1 O48]'
_cell_volume [1498.0937]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1907 0.1907 0.5954 1
Na Na1 4 0.1959 0.1959 0.0980 1
Na Na2 4 0.3041 0.3041 0.8479 1
Na Na3 4 0.3041 0.3041 0.3479 1
Al Al4 4 0.0001 0.2500 0.7500 1
Al Al5 2 0.2500 0.5000 0.0000 1
Al Al6 2 0.2501 0.5000 0.5000 1
Al Al7 2 0.5000 0.0000 0.1250 1
Al Al8 2 0.5000 0.0000 0.3750 1
Si Si9 4 0.2499 0.0001 0.7499 1
Si Si10 2 0.0000 0.5000 0.1250 1
Si Si11 2 0.0000 0.5000 0.3751 1
Si Si12 2 0.5000 0.2499 0.5000 1
Si Si13 2 0.5000 0.2500 0.0000 1
I I14 2 0.5000 0.5000 0.2500 1
I I15 1 0.0000 0.0000 0.0000 1
Cl Cl16 1 0.0000 0.0000 0.5000 1
O O17 4 0.0525 0.3583 0.8256 1
O O18 4 0.0526 0.3582 0.3257 1
O O19 4 0.1415 0.4471 0.5755 1
O O20 4 0.1417 0.4475 0.0756 1
O O21 4 0.1511 0.1415 0.7235 1
O O22 4 0.1512 0.1417 0.2238 1
O O23 4 0.3487 0.0526 0.3209 1
O O24 4 0.3488 0.0525 0.8208 1
O O25 4 0.3582 0.3487 0.4737 1
O O26 4 0.3583 0.3488 0.9738 1
O O27 4 0.4471 0.1510 0.5708 1
O O28 4 0.4475 0.1512 0.0708 1
] | 4.235 | 0.002 | 0.6318 | 0.0042 |
MP | FeH10S2NO11 | data_[Fe4H40S8N4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0061]
_cell_length_b [10.2887]
_cell_length_c [9.6819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH10S2NO11]
_chemical_formula_sum '[Fe4 H40 S8 N4 O44]'
_cell_volume [993.7633]
_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 0.2147 0.6137 0.0158 1
H H1 4 0.0409 0.7065 0.6049 1
H H2 4 0.0446 0.6833 0.4400 1
H H3 4 0.2038 0.0118 0.0965 1
H H4 4 0.2102 0.2311 0.8136 1
H H5 4 0.3001 0.0954 0.9899 1
H H6 4 0.3219 0.1168 0.4516 1
H H7 4 0.3285 0.5649 0.5125 1
H H8 4 0.3693 0.2181 0.8084 1
H H9 4 0.3699 0.0393 0.1409 1
H H10 4 0.4107 0.0665 0.5864 1
S S11 4 0.0099 0.0150 0.7275 1
S S12 4 0.3943 0.7441 0.2826 1
N N13 4 0.2992 0.0191 0.0606 1
O O14 4 0.0360 0.1531 0.7623 1
O O15 4 0.0408 0.0561 0.1545 1
O O16 4 0.0860 0.7331 0.5201 1
O O17 4 0.0915 0.5020 0.8943 1
O O18 4 0.1381 0.5472 0.1903 1
O O19 4 0.2750 0.6899 0.8363 1
O O20 4 0.2966 0.2448 0.8680 1
O O21 4 0.3458 0.0377 0.5097 1
O O22 4 0.3566 0.7088 0.1332 1
O O23 4 0.4328 0.6277 0.3637 1
O O24 4 0.4941 0.1610 0.7206 1
] | 2.431 | 0.014 | 0.4991 | 0.0199 |
MP | LiCoPO4 | data_[Li6Co6P6O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8915]
_cell_length_b [4.8915]
_cell_length_c [23.6055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li6 Co6 P6 O24]'
_cell_volume [489.1304]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.7175 1
Co Co1 6 0.0000 0.0000 0.8412 1
P P2 6 0.0000 0.0000 0.4245 1
O O3 18 0.0183 0.3741 0.1139 1
O O4 6 0.0000 0.0000 0.3610 1
] | 2.267 | 0.084 | 0.4832 | 0.0813 |
MP | HfPbS3 | data_[Hf4Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2625]
_cell_length_b [3.7745]
_cell_length_c [14.1975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfPbS3]
_chemical_formula_sum '[Hf4 Pb4 S12]'
_cell_volume [496.3637]
_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
[
Hf Hf0 4 0.1626 0.2500 0.0483 1
Pb Pb1 4 0.0303 0.2500 0.6712 1
S S2 4 0.0104 0.2500 0.8966 1
S S3 4 0.1743 0.2500 0.4906 1
S S4 4 0.2346 0.7500 0.7116 1
] | 1.452 | 0.005 | 0.387 | 0.0088 |
MP | PH6N3O | data_[P4H24N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5652]
_cell_length_b [8.9197]
_cell_length_c [5.4483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH6N3O]
_chemical_formula_sum '[P4 H24 N12 O4]'
_cell_volume [414.9945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2516 0.5255 0.6661 1
H H1 4 0.0025 0.1035 0.7988 1
H H2 4 0.1055 0.7338 0.5689 1
H H3 4 0.2334 0.0594 0.5683 1
H H4 4 0.2540 0.2042 0.3673 1
H H5 4 0.4014 0.7089 0.8603 1
H H6 4 0.4888 0.1043 0.8230 1
N N7 4 0.1070 0.6472 0.6927 1
N N8 4 0.2244 0.0941 0.3886 1
N N9 4 0.4016 0.6449 0.7037 1
O O10 4 0.2633 0.0614 0.9298 1
] | 4.673 | 0.007 | 0.6562 | 0.0115 |
MP | HfV2O7 | data_[Hf4V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.9886]
_cell_length_b [8.9886]
_cell_length_c [8.9886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [HfV2O7]
_chemical_formula_sum '[Hf4 V8 O28]'
_cell_volume [726.2382]
_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
[
Hf Hf0 4 0.0000 0.0000 0.0000 1
V V1 8 0.1150 0.6150 0.8850 1
O O2 24 0.0634 0.7023 0.4093 1
O O3 4 0.0000 0.0000 0.5000 1
] | 2.744 | 0.0 | 0.5272 | 0.0 |
MP | Zn(AsO2)2 | data_[Zn4As8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6511]
_cell_length_b [5.1183]
_cell_length_c [18.3689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn(AsO2)2]
_chemical_formula_sum '[Zn4 As8 O16]'
_cell_volume [437.2804]
_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 0.2534 0.5105 0.7521 1
As As1 4 0.0115 0.2112 0.0982 1
As As2 4 0.4858 0.2242 0.9036 1
O O3 4 0.0030 0.7341 0.3045 1
O O4 4 0.1065 0.1314 0.9127 1
O O5 4 0.3916 0.1183 0.0920 1
O O6 4 0.4946 0.7395 0.1937 1
] | 3.547 | 0.006 | 0.5884 | 0.0101 |
MP | SrCaPbO4 | data_[Sr2Ca2Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.0657]
_cell_length_b [3.4870]
_cell_length_c [10.0868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SrCaPbO4]
_chemical_formula_sum '[Sr2 Ca2 Pb2 O8]'
_cell_volume [213.3416]
_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 0.4239 0.5000 0.8155 1
Ca Ca1 2 0.0739 0.5000 0.3213 1
Pb Pb2 1 0.0000 0.0000 0.0000 1
Pb Pb3 1 0.5000 0.0000 0.5000 1
O O4 2 0.1221 0.0000 0.7981 1
O O5 2 0.2311 0.5000 0.0483 1
O O6 2 0.2636 0.5000 0.5499 1
O O7 2 0.3505 0.0000 0.3065 1
] | 1.898 | 0.008 | 0.4436 | 0.0128 |
MP | NdMoClO4 | data_[Nd8Mo8Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.0345]
_cell_length_b [20.1765]
_cell_length_c [7.5533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [NdMoClO4]
_chemical_formula_sum '[Nd8 Mo8 Cl8 O32]'
_cell_volume [1072.0516]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0272 0.1111 0.0000 1
Nd Nd1 4 0.2305 0.8598 0.5000 1
Mo Mo2 4 0.0825 0.3179 0.0000 1
Mo Mo3 4 0.2118 0.0678 0.5000 1
Cl Cl4 4 0.0348 0.2448 0.5000 1
Cl Cl5 4 0.2414 0.9916 0.0000 1
O O6 8 0.0711 0.0975 0.3145 1
O O7 8 0.2295 0.3440 0.1854 1
O O8 4 0.0418 0.2310 0.0000 1
O O9 4 0.0552 0.6011 0.5000 1
O O10 4 0.1410 0.6420 0.0000 1
O O11 4 0.2235 0.9798 0.5000 1
] | 2.607 | 0.0 | 0.5153 | 0.0 |
MP | Rb4PbO4 | data_[Rb16Pb4O16]
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 [P2_1/c]
_cell_length_a [7.0152]
_cell_length_b [19.6631]
_cell_length_c [6.9988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb4PbO4]
_chemical_formula_sum '[Rb16 Pb4 O16]'
_cell_volume [889.5762]
_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 0.1932 0.6900 0.1812 1
Rb Rb1 4 0.2194 0.0156 0.7549 1
Rb Rb2 4 0.3017 0.2157 0.8218 1
Rb Rb3 4 0.3592 0.0816 0.2875 1
Pb Pb4 4 0.2475 0.6231 0.6904 1
O O5 4 0.0304 0.1693 0.0138 1
O O6 4 0.2072 0.5466 0.8840 1
O O7 4 0.4175 0.5938 0.5103 1
O O8 4 0.4393 0.6946 0.9081 1
] | 1.589 | 0.0 | 0.4056 | 0.0 |
MP | Li3Mo(PO3)8 | data_[Li6Mo2P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.0269]
_cell_length_b [8.3313]
_cell_length_c [10.1134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Mo(PO3)8]
_chemical_formula_sum '[Li6 Mo2 P16 O48]'
_cell_volume [883.6730]
_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 0.2200 0.2671 0.7126 1
Li Li1 2 0.0000 0.4526 0.5000 1
Mo Mo2 2 0.0000 0.5524 0.0000 1
P P3 4 0.0037 0.2351 0.2269 1
P P4 4 0.0130 0.7583 0.7254 1
P P5 4 0.1992 0.0116 0.4439 1
P P6 4 0.1999 0.9875 0.9561 1
O O7 4 0.0290 0.3812 0.1496 1
O O8 4 0.0348 0.7176 0.1576 1
O O9 4 0.0424 0.6182 0.6612 1
O O10 4 0.0433 0.2651 0.6656 1
O O11 4 0.0829 0.8799 0.3947 1
O O12 4 0.0959 0.1278 0.9172 1
O O13 4 0.1324 0.1367 0.2966 1
O O14 4 0.1391 0.8677 0.8144 1
O O15 4 0.1872 0.5626 0.0563 1
O O16 4 0.1957 0.4334 0.5683 1
O O17 4 0.2191 0.0871 0.5862 1
O O18 4 0.2266 0.9105 0.0992 1
] | 1.183 | 0.048 | 0.3463 | 0.0526 |
MP | BaSr3O4 | data_[Ba1Sr3O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.3277]
_cell_length_b [5.3277]
_cell_length_c [5.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaSr3O4]
_chemical_formula_sum '[Ba1 Sr3 O4]'
_cell_volume [151.2231]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Sr Sr1 3 0.0000 0.0000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
O O3 1 0.0000 0.0000 0.0000 1
] | 2.52 | 0.044 | 0.5074 | 0.0492 |
MP | DyH3 | data_[Dy6H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [6.3251]
_cell_length_b [6.3251]
_cell_length_c [6.5959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [DyH3]
_chemical_formula_sum '[Dy6 H18]'
_cell_volume [228.5302]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 6 0.0000 0.3366 0.2500 1
H H1 12 0.0277 0.3488 0.9076 1
H H2 4 0.3333 0.6667 0.6807 1
H H3 2 0.0000 0.0000 0.2500 1
] | 0.005 | 0.0 | 0.0061 | 0.0 |
MP | Mn(SbO3)2 | data_[Mn1Sb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.2830]
_cell_length_b [5.2830]
_cell_length_c [4.7506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Mn(SbO3)2]
_chemical_formula_sum '[Mn1 Sb2 O6]'
_cell_volume [114.8251]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3579 0.2701 1
] | 1.288 | 0.029 | 0.3629 | 0.0354 |
MP | ZrPbF6 | data_[Zr4Pb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.6831]
_cell_length_b [11.2639]
_cell_length_c [5.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [ZrPbF6]
_chemical_formula_sum '[Zr4 Pb4 F24]'
_cell_volume [473.2672]
_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 0.2500 0.0000 0.0000 1
Pb Pb1 4 0.0000 0.2500 0.4736 1
F F2 16 0.1878 0.3728 0.7426 1
F F3 8 0.0000 0.0735 0.1551 1
] | 5.024 | 0.0 | 0.6743 | 0.0 |
MP | ThTe3 | data_[Th2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2653]
_cell_length_b [4.4383]
_cell_length_c [10.8263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThTe3]
_chemical_formula_sum '[Th2 Te6]'
_cell_volume [298.3414]
_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
[
Th Th0 2 0.2848 0.7500 0.1542 1
Te Te1 2 0.1060 0.2500 0.3297 1
Te Te2 2 0.2359 0.2500 0.9384 1
Te Te3 2 0.4497 0.7500 0.6758 1
] | 0.676 | 0.0 | 0.2488 | 0.0 |
MP | Ta2CuO6 | data_[Ta32Cu16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [7.5861]
_cell_length_b [7.5887]
_cell_length_c [30.3984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ta2CuO6]
_chemical_formula_sum '[Ta32 Cu16 O96]'
_cell_volume [1749.9874]
_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
[
Ta Ta0 4 0.2494 0.2477 0.5607 1
Ta Ta1 4 0.2497 0.2478 0.4385 1
Ta Ta2 4 0.2515 0.2552 0.0603 1
Ta Ta3 4 0.2532 0.2522 0.9384 1
Ta Ta4 4 0.2533 0.2529 0.6885 1
Ta Ta5 4 0.2551 0.2482 0.3114 1
Ta Ta6 4 0.2565 0.2457 0.1876 1
Ta Ta7 4 0.2571 0.2483 0.8147 1
Cu Cu8 1 0.0000 0.0000 0.1250 1
Cu Cu9 1 0.0000 0.0000 0.3744 1
Cu Cu10 1 0.0000 0.0000 0.6252 1
Cu Cu11 1 0.0000 0.0000 0.8747 1
Cu Cu12 1 0.0000 0.5000 0.1264 1
Cu Cu13 1 0.0000 0.5000 0.2497 1
Cu Cu14 1 0.0000 0.5000 0.3748 1
Cu Cu15 1 0.0000 0.5000 0.6237 1
Cu Cu16 1 0.0000 0.5000 0.7512 1
Cu Cu17 1 0.0000 0.5000 0.8751 1
Cu Cu18 1 0.5000 0.0000 0.1240 1
Cu Cu19 1 0.5000 0.0000 0.3754 1
Cu Cu20 1 0.5000 0.0000 0.6246 1
Cu Cu21 1 0.5000 0.0000 0.7503 1
Cu Cu22 1 0.5000 0.0000 0.9997 1
Cu Cu23 1 0.5000 0.5000 0.5001 1
O O24 4 0.1813 0.3113 0.2501 1
O O25 4 0.1823 0.3123 0.7491 1
O O26 4 0.1934 0.2935 0.5002 1
O O27 4 0.1951 0.2962 0.0002 1
O O28 4 0.2991 0.2030 0.8746 1
O O29 4 0.3144 0.1852 0.1251 1
O O30 4 0.3167 0.1892 0.6254 1
O O31 4 0.3192 0.1913 0.3754 1
O O32 2 0.0000 0.1783 0.8259 1
O O33 2 0.0000 0.1785 0.9227 1
O O34 2 0.0000 0.1802 0.0779 1
O O35 2 0.0000 0.1815 0.6720 1
O O36 2 0.0000 0.1859 0.4219 1
O O37 2 0.0000 0.1861 0.5787 1
O O38 2 0.0000 0.1873 0.1702 1
O O39 2 0.0000 0.1888 0.3298 1
O O40 2 0.1844 0.5000 0.8279 1
O O41 2 0.1849 0.5000 0.9213 1
O O42 2 0.1874 0.5000 0.0800 1
O O43 2 0.1885 0.5000 0.6697 1
O O44 2 0.1886 0.5000 0.4206 1
O O45 2 0.1888 0.5000 0.3295 1
O O46 2 0.1889 0.5000 0.1711 1
O O47 2 0.1891 0.5000 0.5795 1
O O48 2 0.2858 0.0000 0.2983 1
O O49 2 0.2862 0.0000 0.2032 1
O O50 2 0.2954 0.0000 0.4500 1
O O51 2 0.2964 0.0000 0.5504 1
O O52 2 0.3075 0.0000 0.7052 1
O O53 2 0.3088 0.0000 0.7944 1
O O54 2 0.3112 0.0000 0.9540 1
O O55 2 0.3121 0.0000 0.0460 1
O O56 2 0.5000 0.3038 0.3014 1
O O57 2 0.5000 0.3045 0.1984 1
O O58 2 0.5000 0.3059 0.6986 1
O O59 2 0.5000 0.3067 0.8008 1
O O60 2 0.5000 0.3091 0.0533 1
O O61 2 0.5000 0.3091 0.9466 1
O O62 2 0.5000 0.3211 0.5483 1
O O63 2 0.5000 0.3212 0.4525 1
] | 0.346 | 0.042 | 0.1599 | 0.0474 |
MP | LiNdS2 | data_[Li4Nd4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.6357]
_cell_length_b [5.6357]
_cell_length_c [11.3512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiNdS2]
_chemical_formula_sum '[Li4 Nd4 S8]'
_cell_volume [360.5261]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Nd Nd1 4 0.0000 0.0000 0.0000 1
S S2 8 0.0000 0.0000 0.2494 1
] | 1.935 | 0.021 | 0.4479 | 0.0275 |
MP | CeSe2 | data_[Ce48Se96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [14.2466]
_cell_length_b [24.2115]
_cell_length_c [34.2868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce48 Se96]'
_cell_volume [11826.5981]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 16 0.1834 0.0668 0.9402 1
Ce Ce1 16 0.1867 0.0523 0.3228 1
Ce Ce2 8 0.1809 0.2500 0.5099 1
Ce Ce3 8 0.1843 0.2500 0.1312 1
Se Se4 16 0.2078 0.1590 0.5553 1
Se Se5 16 0.2130 0.4861 0.8712 1
Se Se6 16 0.2259 0.1593 0.3407 1
Se Se7 8 0.0000 0.0306 0.3294 1
Se Se8 8 0.0000 0.0958 0.9480 1
Se Se9 8 0.1982 0.2500 0.0519 1
Se Se10 8 0.2354 0.0000 0.0000 1
Se Se11 8 0.2500 0.0292 0.2500 1
Se Se12 4 0.0000 0.2500 0.1530 1
Se Se13 4 0.0000 0.2500 0.4837 1
] | 0.894 | 0.543 | 0.2949 | 0.3121 |
MP | Mg2ZnCd | data_[Mg4Zn2Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.1690]
_cell_length_b [11.8196]
_cell_length_c [16.7109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2ZnCd]
_chemical_formula_sum '[Mg4 Zn2 Cd2]'
_cell_volume [2206.0656]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2445 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Cd Cd2 2 0.0000 0.5000 0.5000 1
] | 0.069 | 1.193 | 0.0484 | 0.5018 |
MP | Ba2Cd(BO2)6 | data_[Ba6Cd3B18O36]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.2312]
_cell_length_b [7.2312]
_cell_length_c [17.8104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2Cd(BO2)6]
_chemical_formula_sum '[Ba6 Cd3 B18 O36]'
_cell_volume [806.5309]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2085 1
Cd Cd1 3 0.0000 0.0000 0.0000 1
B B2 18 0.0473 0.8292 0.5856 1
O O3 18 0.0004 0.7505 0.9138 1
O O4 18 0.0451 0.8348 0.4125 1
] | 4.332 | 0.0 | 0.6374 | 0.0 |
MP | SrB8O13 | data_[Sr8B64O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [8.4976]
_cell_length_b [16.8502]
_cell_length_c [14.0576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrB8O13]
_chemical_formula_sum '[Sr8 B64 O104]'
_cell_volume [1930.6522]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0961 0.2425 0.4583 1
Sr Sr1 4 0.4889 0.5015 0.7202 1
B B2 4 0.0503 0.5870 0.9457 1
B B3 4 0.0583 0.5250 0.1560 1
B B4 4 0.0710 0.0349 0.1139 1
B B5 4 0.1322 0.6093 0.6510 1
B B6 4 0.1545 0.0540 0.8973 1
B B7 4 0.1700 0.6490 0.2404 1
B B8 4 0.2251 0.1546 0.1848 1
B B9 4 0.2456 0.0879 0.6448 1
B B10 4 0.2674 0.7149 0.7695 1
B B11 4 0.2767 0.6532 0.5245 1
B B12 4 0.2960 0.2145 0.7486 1
B B13 4 0.3403 0.6247 0.0350 1
B B14 4 0.3882 0.6835 0.3842 1
B B15 4 0.3899 0.1700 0.3626 1
B B16 4 0.4298 0.0994 0.5254 1
B B17 4 0.4515 0.1081 0.9714 1
O O18 4 0.0404 0.6021 0.1853 1
O O19 4 0.0498 0.1152 0.8592 1
O O20 4 0.0754 0.5142 0.9066 1
O O21 4 0.0956 0.5208 0.4119 1
O O22 4 0.1006 0.1226 0.5755 1
O O23 4 0.1243 0.1117 0.1073 1
O O24 4 0.1409 0.7300 0.2236 1
O O25 4 0.1513 0.6578 0.5674 1
O O26 4 0.1702 0.6275 0.0150 1
O O27 4 0.1807 0.5249 0.6441 1
O O28 4 0.2069 0.0107 0.6848 1
O O29 4 0.2267 0.2354 0.1671 1
O O30 4 0.2417 0.6369 0.7440 1
O O31 4 0.2747 0.6975 0.4444 1
O O32 4 0.3099 0.6218 0.3058 1
O O33 4 0.3135 0.1199 0.2711 1
O O34 4 0.3146 0.1364 0.7337 1
O O35 4 0.3224 0.0601 0.9223 1
O O36 4 0.3317 0.1439 0.4484 1
O O37 4 0.3354 0.2465 0.8427 1
O O38 4 0.3794 0.0689 0.6019 1
O O39 4 0.4071 0.7416 0.8364 1
O O40 4 0.4081 0.5842 0.9712 1
O O41 4 0.4137 0.6036 0.5665 1
O O42 4 0.4322 0.6627 0.1169 1
O O43 4 0.4531 0.1486 0.0557 1
] | 5.748 | 0.0 | 0.7082 | 0.0 |
MP | ZrBeO3 | data_[Zr1Be1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4692]
_cell_length_b [3.4692]
_cell_length_c [3.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZrBeO3]
_chemical_formula_sum '[Zr1 Be1 O3]'
_cell_volume [41.7517]
_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
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Be Be1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.626 | 0.662 | 0.2371 | 0.3542 |
MP | Ce(P3Ru)4 | data_[Ce2P24Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.0909]
_cell_length_b [8.0909]
_cell_length_c [8.0909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Ce(P3Ru)4]
_chemical_formula_sum '[Ce2 P24 Ru8]'
_cell_volume [529.6530]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
P P1 24 0.0000 0.3560 0.8563 1
Ru Ru2 8 0.2500 0.2500 0.2500 1
] | 0.192 | 0.0 | 0.105 | 0.0 |
MP | Li2CoBO4 | data_[Li8Co4B4O16]
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
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 [6.4251]
_cell_length_b [5.1060]
_cell_length_c [10.6829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CoBO4]
_chemical_formula_sum '[Li8 Co4 B4 O16]'
_cell_volume [349.0321]
_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 0.1004 0.1525 0.2924 1
Li Li1 4 0.2174 0.1723 0.5707 1
Co Co2 4 0.4971 0.6598 0.6541 1
B B3 4 0.1961 0.6763 0.4370 1
O O4 4 0.0554 0.6986 0.8564 1
O O5 4 0.2479 0.0904 0.9231 1
O O6 4 0.2925 0.6932 0.0420 1
O O7 4 0.3876 0.1589 0.2117 1
] | 1.083 | 0.079 | 0.3296 | 0.0775 |
MP | MgH12(BrO6)2 | data_[Mg4H48Br8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.5959]
_cell_length_b [10.5959]
_cell_length_c [10.5959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MgH12(BrO6)2]
_chemical_formula_sum '[Mg4 H48 Br8 O48]'
_cell_volume [1189.6487]
_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 0.0000 0.0000 1
H H1 24 0.0304 0.0736 0.7594 1
H H2 24 0.0314 0.2443 0.0787 1
Br Br3 8 0.2484 0.7484 0.7516 1
O O4 24 0.0350 0.6912 0.4609 1
O O5 24 0.1388 0.1684 0.6715 1
] | 4.906 | 0.0 | 0.6684 | 0.0 |
MP | LiFe3O4 | data_[Li4Fe12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6903]
_cell_length_b [8.3661]
_cell_length_c [6.1115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe3O4]
_chemical_formula_sum '[Li4 Fe12 O16]'
_cell_volume [317.1900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.5000 0.0000 1
Fe Fe3 4 0.2500 0.2500 0.5000 1
O O4 8 0.0094 0.2515 0.5024 1
O O5 8 0.2284 0.4938 0.9794 1
] | 0.01 | 0.039 | 0.0106 | 0.0447 |
MP | CoP2H18(NF2)6 | data_[Co1P2H18N6F12]
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
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3036]
_cell_length_b [8.3081]
_cell_length_c [8.3937]
_cell_angle_alpha [118.7824]
_cell_angle_beta [118.8105]
_cell_angle_gamma [91.1475]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoP2H18(NF2)6]
_chemical_formula_sum '[Co1 P2 H18 N6 F12]'
_cell_volume [420.0576]
_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
[
Co Co0 1 0.0088 0.9985 0.9976 1
P P1 1 0.2526 0.7483 0.4996 1
P P2 1 0.7524 0.2493 0.5003 1
H H3 1 0.1179 0.1150 0.8010 1
H H4 1 0.1245 0.2782 0.3958 1
H H5 1 0.1706 0.6730 0.9726 1
H H6 1 0.1745 0.3109 0.0298 1
H H7 1 0.2489 0.1269 0.4058 1
H H8 1 0.2963 0.2801 0.3524 1
H H9 1 0.3089 0.8179 0.9733 1
H H10 1 0.3152 0.1740 0.0306 1
H H11 1 0.3288 0.8800 0.1998 1
H H12 1 0.6932 0.1166 0.9922 1
H H13 1 0.6935 0.7546 0.8769 1
H H14 1 0.7305 0.7115 0.6010 1
H H15 1 0.7357 0.1771 0.8537 1
H H16 1 0.8286 0.8863 0.1459 1
H H17 1 0.8440 0.8669 0.5900 1
H H18 1 0.8717 0.3131 0.1234 1
H H19 1 0.8828 0.7034 0.0086 1
H H20 1 0.9498 0.7232 0.6547 1
N N21 1 0.1730 0.1700 0.9622 1
N N22 1 0.1854 0.1901 0.3230 1
N N23 1 0.2298 0.8153 0.0351 1
N N24 1 0.8016 0.1722 0.9893 1
N N25 1 0.8347 0.8162 0.0107 1
N N26 1 0.8626 0.8056 0.6754 1
F F27 1 0.1036 0.8744 0.4929 1
F F28 1 0.1192 0.5991 0.4980 1
F F29 1 0.1227 0.6105 0.2296 1
F F30 1 0.3826 0.8829 0.7699 1
F F31 1 0.3857 0.8974 0.5023 1
F F32 1 0.4022 0.6215 0.5063 1
F F33 1 0.6090 0.1195 0.5076 1
F F34 1 0.6116 0.1159 0.2303 1
F F35 1 0.6238 0.3966 0.5054 1
F F36 1 0.8790 0.0994 0.4924 1
F F37 1 0.8928 0.3828 0.7699 1
F F38 1 0.8971 0.3788 0.4946 1
] | 2.618 | 0.037 | 0.5162 | 0.0429 |
MP | GdErO3 | data_[Gd16Er16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.1527]
_cell_length_b [10.7137]
_cell_length_c [10.7130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [135.0065]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [GdErO3]
_chemical_formula_sum '[Gd16 Er16 O48]'
_cell_volume [1229.6331]
_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
[
Gd Gd0 4 0.0012 0.5000 0.2502 1
Gd Gd1 4 0.0022 0.9995 0.2500 1
Gd Gd2 4 0.2192 0.7496 0.9697 1
Gd Gd3 2 0.0000 0.2809 0.5000 1
Gd Gd4 2 0.0000 0.7817 0.5000 1
Er Er5 4 0.2182 0.2497 0.4679 1
Er Er6 4 0.2486 0.9997 0.2179 1
Er Er7 4 0.2486 0.4998 0.2824 1
Er Er8 2 0.0000 0.2179 0.0000 1
Er Er9 2 0.0000 0.7172 0.0000 1
O O10 4 0.0994 0.8700 0.9949 1
O O11 4 0.1003 0.3684 0.2074 1
O O12 4 0.1021 0.6271 0.7091 1
O O13 4 0.1031 0.1288 0.4934 1
O O14 4 0.1280 0.1408 0.9808 1
O O15 4 0.1303 0.3612 0.7799 1
O O16 4 0.1307 0.6436 0.2806 1
O O17 4 0.1331 0.8585 0.4810 1
O O18 4 0.1400 0.5982 0.0240 1
O O19 4 0.1428 0.9042 0.7617 1
O O20 4 0.1436 0.1019 0.2622 1
O O21 4 0.1462 0.4002 0.5248 1
] | 3.264 | 0.005 | 0.5684 | 0.0088 |
MP | Na2Ca17V2(PO4)14 | data_[Na4Ca34V4P28O112]
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
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.4406]
_cell_length_b [13.8618]
_cell_length_c [18.0823]
_cell_angle_alpha [102.5772]
_cell_angle_beta [90.0165]
_cell_angle_gamma [112.0521]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Ca17V2(PO4)14]
_chemical_formula_sum '[Na4 Ca34 V4 P28 O112]'
_cell_volume [2357.5673]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0676 0.1294 0.0228 1
Na Na1 1 0.4012 0.2197 0.1404 1
Na Na2 1 0.8144 0.6295 0.2692 1
Na Na3 1 0.8500 0.7198 0.0889 1
Ca Ca4 1 0.0151 0.9974 0.1891 1
Ca Ca5 1 0.0426 0.5010 0.1615 1
Ca Ca6 1 0.0709 0.7185 0.8913 1
Ca Ca7 1 0.1215 0.2221 0.8375 1
Ca Ca8 1 0.1552 0.8994 0.5778 1
Ca Ca9 1 0.1657 0.7216 0.3811 1
Ca Ca10 1 0.1932 0.3984 0.5384 1
Ca Ca11 1 0.2133 0.0030 0.4129 1
Ca Ca12 1 0.2375 0.5038 0.9389 1
Ca Ca13 1 0.2382 0.8992 0.0838 1
Ca Ca14 1 0.2792 0.0003 0.8989 1
Ca Ca15 1 0.3110 0.2202 0.6295 1
Ca Ca16 1 0.3497 0.7200 0.5910 1
Ca Ca17 1 0.4088 0.3963 0.3317 1
Ca Ca18 1 0.4553 0.8990 0.2877 1
Ca Ca19 1 0.4722 0.4980 0.1462 1
Ca Ca20 1 0.4949 0.3996 0.8281 1
Ca Ca21 1 0.5156 0.0021 0.6886 1
Ca Ca22 1 0.5403 0.5016 0.6639 1
Ca Ca23 1 0.5660 0.7219 0.3909 1
Ca Ca24 1 0.6180 0.2184 0.3398 1
Ca Ca25 1 0.6537 0.8966 0.0776 1
Ca Ca26 1 0.6584 0.7189 0.8808 1
Ca Ca27 1 0.6925 0.3999 0.0390 1
Ca Ca28 1 0.7048 0.9995 0.9132 1
Ca Ca29 1 0.7338 0.4987 0.4402 1
Ca Ca30 1 0.7379 0.8990 0.5839 1
Ca Ca31 1 0.7755 0.0023 0.3983 1
Ca Ca32 1 0.8044 0.2200 0.1311 1
Ca Ca33 1 0.8990 0.2201 0.6397 1
Ca Ca34 1 0.9105 0.3998 0.8340 1
Ca Ca35 1 0.9557 0.8984 0.7885 1
Ca Ca36 1 0.9762 0.5016 0.6493 1
Ca Ca37 1 0.9951 0.3977 0.3268 1
V V38 1 0.0970 0.1932 0.3652 1
V V39 1 0.3468 0.6927 0.1149 1
V V40 1 0.5960 0.1929 0.8657 1
V V41 1 0.8467 0.6935 0.6164 1
P P42 1 0.0323 0.1029 0.5223 1
P P43 1 0.0327 0.6044 0.0247 1
P P44 1 0.0497 0.6033 0.5046 1
P P45 1 0.1375 0.7891 0.2287 1
P P46 1 0.1615 0.2881 0.2042 1
P P47 1 0.1675 0.7879 0.7110 1
P P48 1 0.1968 0.3935 0.7322 1
P P49 1 0.3031 0.1028 0.7549 1
P P50 1 0.3195 0.1035 0.2735 1
P P51 1 0.3211 0.6028 0.2725 1
P P52 1 0.3702 0.2890 0.9614 1
P P53 1 0.3767 0.7879 0.9548 1
P P54 1 0.3998 0.2881 0.4783 1
P P55 1 0.4469 0.8938 0.4825 1
P P56 1 0.5317 0.1043 0.0234 1
P P57 1 0.5341 0.6031 0.5239 1
P P58 1 0.5513 0.6036 0.0050 1
P P59 1 0.6377 0.7879 0.7284 1
P P60 1 0.6612 0.2878 0.7049 1
P P61 1 0.6686 0.7879 0.2113 1
P P62 1 0.6963 0.3921 0.2321 1
P P63 1 0.8042 0.1032 0.2547 1
P P64 1 0.8195 0.1032 0.7744 1
P P65 1 0.8208 0.6032 0.7723 1
P P66 1 0.8706 0.2878 0.4609 1
P P67 1 0.8770 0.7885 0.4547 1
P P68 1 0.9008 0.2883 0.9784 1
P P69 1 0.9461 0.8918 0.9817 1
O O70 1 0.0019 0.5654 0.4185 1
O O71 1 0.0043 0.5415 0.9405 1
O O72 1 0.0150 0.2965 0.4250 1
O O73 1 0.0246 0.8320 0.4290 1
O O74 1 0.0318 0.0837 0.4330 1
O O75 1 0.0321 0.7971 0.6750 1
O O76 1 0.0348 0.3319 0.9391 1
O O77 1 0.0353 0.9371 0.0597 1
O O78 1 0.0421 0.9359 0.9200 1
O O79 1 0.0503 0.8343 0.1906 1
O O80 1 0.0559 0.6737 0.2381 1
O O81 1 0.0566 0.3329 0.1797 1
O O82 1 0.0790 0.7237 0.0278 1
O O83 1 0.1055 0.2230 0.5593 1
O O84 1 0.1126 0.0413 0.5487 1
O O85 1 0.1278 0.1726 0.1595 1
O O86 1 0.1293 0.5417 0.5317 1
O O87 1 0.1345 0.2689 0.7114 1
O O88 1 0.1405 0.4316 0.6690 1
O O89 1 0.1416 0.7233 0.5230 1
O O90 1 0.1490 0.4313 0.8111 1
O O91 1 0.1511 0.2954 0.2938 1
O O92 1 0.1599 0.6730 0.6876 1
O O93 1 0.1600 0.5851 0.0599 1
O O94 1 0.1620 0.0419 0.7821 1
O O95 1 0.1746 0.8330 0.7973 1
O O96 1 0.1755 0.0855 0.3102 1
O O97 1 0.1792 0.5420 0.2989 1
O O98 1 0.2074 0.8578 0.3094 1
O O99 1 0.2581 0.1737 0.9399 1
O O100 1 0.2666 0.7946 0.1790 1
O O101 1 0.2792 0.2972 0.4286 1
O O102 1 0.2841 0.0387 0.1912 1
O O103 1 0.2889 0.6730 0.9124 1
O O104 1 0.2890 0.8588 0.6719 1
O O105 1 0.2926 0.8584 0.9482 1
O O106 1 0.3016 0.5836 0.1830 1
O O107 1 0.3122 0.0647 0.6688 1
O O108 1 0.3145 0.3605 0.1997 1
O O109 1 0.3185 0.3580 0.9206 1
O O110 1 0.3236 0.9314 0.4857 1
O O111 1 0.3316 0.2231 0.7732 1
O O112 1 0.3576 0.4315 0.7356 1
O O113 1 0.3619 0.1732 0.4863 1
O O114 1 0.3674 0.7231 0.3094 1
O O115 1 0.3785 0.0634 0.0397 1
O O116 1 0.3846 0.7690 0.4617 1
O O117 1 0.3954 0.7972 0.0445 1
O O118 1 0.3993 0.2237 0.2813 1
O O119 1 0.4025 0.3590 0.5586 1
O O120 1 0.4048 0.0641 0.3220 1
O O121 1 0.4066 0.3343 0.0468 1
O O122 1 0.4096 0.5650 0.5716 1
O O123 1 0.4154 0.5849 0.0500 1
O O124 1 0.4178 0.0834 0.7993 1
O O125 1 0.4363 0.5657 0.2924 1
O O126 1 0.5019 0.5642 0.9188 1
O O127 1 0.5049 0.5418 0.4398 1
O O128 1 0.5123 0.2949 0.9247 1
O O129 1 0.5250 0.8330 0.9301 1
O O130 1 0.5310 0.7946 0.1750 1
O O131 1 0.5323 0.9316 0.5611 1
O O132 1 0.5331 0.0851 0.9327 1
O O133 1 0.5339 0.3331 0.4391 1
O O134 1 0.5410 0.9313 0.4191 1
O O135 1 0.5495 0.8329 0.6886 1
O O136 1 0.5577 0.3326 0.6803 1
O O137 1 0.5614 0.6730 0.7358 1
O O138 1 0.5759 0.7233 0.5290 1
O O139 1 0.6101 0.2240 0.0582 1
O O140 1 0.6133 0.0419 0.0484 1
O O141 1 0.6246 0.5387 0.0318 1
O O142 1 0.6349 0.1729 0.6627 1
O O143 1 0.6381 0.2692 0.2127 1
O O144 1 0.6394 0.7236 0.0216 1
O O145 1 0.6464 0.4372 0.1710 1
O O146 1 0.6517 0.2966 0.7951 1
O O147 1 0.6517 0.4352 0.3109 1
O O148 1 0.6590 0.5841 0.5595 1
O O149 1 0.6608 0.6723 0.1927 1
O O150 1 0.6627 0.0416 0.2820 1
O O151 1 0.6749 0.8323 0.2981 1
O O152 1 0.6753 0.0839 0.8095 1
O O153 1 0.6788 0.5416 0.7985 1
O O154 1 0.7065 0.8590 0.8084 1
O O155 1 0.7630 0.1730 0.4379 1
O O156 1 0.7682 0.7969 0.6782 1
O O157 1 0.7801 0.2958 0.9288 1
O O158 1 0.7873 0.8602 0.1732 1
O O159 1 0.7879 0.0417 0.6904 1
O O160 1 0.7902 0.6734 0.4089 1
O O161 1 0.7920 0.8584 0.4488 1
O O162 1 0.8017 0.5836 0.6829 1
O O163 1 0.8128 0.0655 0.1685 1
O O164 1 0.8158 0.3586 0.6989 1
O O165 1 0.8200 0.3590 0.4219 1
O O166 1 0.8271 0.9352 0.9862 1
O O167 1 0.8318 0.2233 0.2734 1
O O168 1 0.8589 0.4357 0.2368 1
O O169 1 0.8676 0.7233 0.8087 1
O O170 1 0.8690 0.1731 0.9868 1
O O171 1 0.8794 0.0646 0.5419 1
O O172 1 0.8848 0.7690 0.9590 1
O O173 1 0.8945 0.7958 0.5435 1
O O174 1 0.8978 0.2233 0.7792 1
O O175 1 0.9028 0.3578 0.0589 1
O O176 1 0.9060 0.0654 0.8224 1
O O177 1 0.9082 0.3329 0.5473 1
O O178 1 0.9111 0.5630 0.0727 1
O O179 1 0.9151 0.5843 0.5496 1
O O180 1 0.9187 0.0841 0.2998 1
O O181 1 0.9354 0.5646 0.7916 1
] | 1.959 | 0.0 | 0.4506 | 0.0 |
MP | K2CdSiO4 | data_[K16Cd8Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.4465]
_cell_length_b [5.6930]
_cell_length_c [16.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K2CdSiO4]
_chemical_formula_sum '[K16 Cd8 Si8 O32]'
_cell_volume [1057.6420]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0087 0.5105 0.5598 1
K K1 4 0.0145 0.0052 0.9400 1
K K2 4 0.2280 0.0475 0.3129 1
K K3 4 0.2392 0.5389 0.1797 1
Cd Cd4 4 0.0114 0.0099 0.6882 1
Cd Cd5 4 0.2418 0.5351 0.4356 1
Si Si6 4 0.0079 0.5146 0.8100 1
Si Si7 4 0.2323 0.0228 0.0666 1
O O8 4 0.0114 0.7723 0.2994 1
O O9 4 0.0306 0.3556 0.2223 1
O O10 4 0.0734 0.3950 0.3886 1
O O11 4 0.1105 0.8774 0.0897 1
O O12 4 0.1464 0.5884 0.8281 1
O O13 4 0.1909 0.8604 0.5013 1
O O14 4 0.1933 0.2769 0.0251 1
O O15 4 0.1939 0.0708 0.6526 1
] | 2.941 | 0.0 | 0.5435 | 0.0 |
MP | Si2Sn5N6 | data_[Si8Sn20N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0427]
_cell_length_b [7.8199]
_cell_length_c [15.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si2Sn5N6]
_chemical_formula_sum '[Si8 Sn20 N24]'
_cell_volume [969.3735]
_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 8 0.2355 0.1816 0.5695 1
Sn Sn1 8 0.0879 0.2053 0.0469 1
Sn Sn2 8 0.1634 0.0173 0.8510 1
Sn Sn3 4 0.0000 0.4477 0.2500 1
N N4 8 0.0552 0.0725 0.5850 1
N N5 8 0.0960 0.2683 0.3491 1
N N6 8 0.1905 0.3911 0.5263 1
] | 0.958 | 0.259 | 0.3071 | 0.1881 |
MP | Li6Fe3Sb(PO4)6 | data_[Li6Fe3Sb1P6O24]
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
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6390]
_cell_length_b [8.7698]
_cell_length_c [8.8125]
_cell_angle_alpha [60.8436]
_cell_angle_beta [60.9908]
_cell_angle_gamma [61.5105]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Fe3Sb(PO4)6]
_chemical_formula_sum '[Li6 Fe3 Sb1 P6 O24]'
_cell_volume [483.9200]
_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 0.0292 0.0154 0.0074 1
Li Li1 1 0.3107 0.8392 0.6383 1
Li Li2 1 0.4720 0.4976 0.4884 1
Li Li3 1 0.6433 0.3126 0.8357 1
Li Li4 1 0.7297 0.1557 0.3518 1
Li Li5 1 0.8361 0.6384 0.3130 1
Fe Fe6 1 0.1468 0.1493 0.1406 1
Fe Fe7 1 0.3493 0.3608 0.3533 1
Fe Fe8 1 0.6475 0.6535 0.6534 1
Sb Sb9 1 0.8541 0.8500 0.8516 1
P P10 1 0.0526 0.7520 0.4407 1
P P11 1 0.2470 0.5430 0.9543 1
P P12 1 0.4443 0.0506 0.7486 1
P P13 1 0.5483 0.9602 0.2456 1
P P14 1 0.7487 0.4446 0.0499 1
P P15 1 0.9528 0.2423 0.5366 1
O O16 1 0.0008 0.8103 0.6109 1
O O17 1 0.0551 0.9249 0.2654 1
O O18 1 0.0964 0.7474 0.8992 1
O O19 1 0.1310 0.2603 0.5105 1
O O20 1 0.1732 0.3937 0.0006 1
O O21 1 0.2387 0.6016 0.4329 1
O O22 1 0.2619 0.0788 0.9093 1
O O23 1 0.2772 0.5329 0.1140 1
O O24 1 0.3850 0.0222 0.1836 1
O O25 1 0.4144 0.5489 0.7714 1
O O26 1 0.4655 0.8965 0.6965 1
O O27 1 0.4664 0.2250 0.5815 1
O O28 1 0.5484 0.7777 0.4116 1
O O29 1 0.5579 0.1113 0.2771 1
O O30 1 0.5976 0.4335 0.2398 1
O O31 1 0.6111 0.9923 0.8180 1
O O32 1 0.6907 0.4738 0.8968 1
O O33 1 0.7494 0.9010 0.0914 1
O O34 1 0.7762 0.4128 0.5538 1
O O35 1 0.8116 0.6103 0.0024 1
O O36 1 0.8953 0.6935 0.4703 1
O O37 1 0.9034 0.0918 0.7431 1
O O38 1 0.9093 0.2597 0.0727 1
O O39 1 0.9714 0.1839 0.3892 1
] | 1.333 | 0.074 | 0.3697 | 0.0737 |
MP | Ba2ErInTe5 | data_[Ba8Er4In4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5716]
_cell_length_b [20.4575]
_cell_length_c [14.3608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ErInTe5]
_chemical_formula_sum '[Ba8 Er4 In4 Te20]'
_cell_volume [1343.0812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1194 0.3179 1
Ba Ba1 4 0.0000 0.1309 0.6847 1
Er Er2 4 0.0000 0.2097 0.9814 1
In In3 4 0.0000 0.4436 0.5659 1
Te Te4 4 0.0000 0.0508 0.9486 1
Te Te5 4 0.0000 0.2920 0.3407 1
Te Te6 4 0.0000 0.3098 0.6324 1
Te Te7 4 0.0000 0.3549 0.9988 1
Te Te8 4 0.0000 0.4959 0.2376 1
] | 0.749 | 0.013 | 0.2651 | 0.0188 |
MP | Ni(PO3)4 | data_[Ni4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8972]
_cell_length_b [8.4532]
_cell_length_c [9.7277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ni(PO3)4]
_chemical_formula_sum '[Ni4 P16 O48]'
_cell_volume [882.1278]
_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
[
Ni Ni0 4 0.2500 0.2500 0.0000 1
P P1 8 0.0024 0.2728 0.4711 1
P P2 8 0.1872 0.4949 0.6935 1
O O3 8 0.0214 0.1239 0.3994 1
O O4 8 0.0638 0.4031 0.1611 1
O O5 8 0.0680 0.2638 0.9308 1
O O6 8 0.1355 0.3534 0.5703 1
O O7 8 0.2217 0.0943 0.8409 1
O O8 8 0.2393 0.4324 0.8507 1
] | 0.131 | 0.109 | 0.079 | 0.0992 |
MP | KAg3As2S5 | data_[K8Ag24As16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.7205]
_cell_length_b [17.0421]
_cell_length_c [6.4418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KAg3As2S5]
_chemical_formula_sum '[K8 Ag24 As16 S40]'
_cell_volume [2164.9395]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0211 0.6240 0.5903 1
Ag Ag1 8 0.1406 0.6318 0.1602 1
Ag Ag2 8 0.1853 0.1260 0.4037 1
Ag Ag3 8 0.2346 0.5238 0.5907 1
As As4 8 0.0890 0.0391 0.9069 1
As As5 4 0.1090 0.2500 0.9910 1
As As6 4 0.2127 0.7500 0.5957 1
S S7 8 0.0260 0.1545 0.9242 1
S S8 8 0.1062 0.0084 0.2463 1
S S9 8 0.1860 0.6433 0.7951 1
S S10 8 0.1913 0.0902 0.8116 1
S S11 4 0.1111 0.2500 0.3415 1
S S12 4 0.1206 0.7500 0.3808 1
] | 1.725 | 0.0 | 0.423 | 0.0 |
MP | LiCo2(PO4)2 | data_[Li6Co12P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1787]
_cell_length_b [8.8020]
_cell_length_c [15.1346]
_cell_angle_alpha [89.1828]
_cell_angle_beta [89.2766]
_cell_angle_gamma [89.8888]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCo2(PO4)2]
_chemical_formula_sum '[Li6 Co12 P12 O48]'
_cell_volume [1089.3314]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0104 0.1483 0.9457 1
Li Li1 1 0.0392 0.7638 0.4149 1
Li Li2 1 0.3323 0.2508 0.2515 1
Li Li3 1 0.4679 0.7047 0.0843 1
Li Li4 1 0.6659 0.7459 0.7496 1
Li Li5 1 0.9752 0.2300 0.5819 1
Co Co6 1 0.1583 0.4418 0.0891 1
Co Co7 1 0.1638 0.9132 0.2279 1
Co Co8 1 0.1638 0.4051 0.4185 1
Co Co9 1 0.3374 0.9438 0.5928 1
Co Co10 1 0.3385 0.4221 0.7322 1
Co Co11 1 0.3400 0.9015 0.9207 1
Co Co12 1 0.6478 0.0553 0.4096 1
Co Co13 1 0.6539 0.1011 0.0712 1
Co Co14 1 0.6675 0.5782 0.2730 1
Co Co15 1 0.8319 0.0791 0.7670 1
Co Co16 1 0.8361 0.6001 0.5758 1
Co Co17 1 0.8539 0.5619 0.9101 1
P P18 1 0.2188 0.0880 0.7694 1
P P19 1 0.2234 0.6106 0.5729 1
P P20 1 0.2414 0.5642 0.9096 1
P P21 1 0.2605 0.0512 0.4093 1
P P22 1 0.2733 0.1093 0.0733 1
P P23 1 0.2868 0.5844 0.2649 1
P P24 1 0.7239 0.8870 0.9290 1
P P25 1 0.7306 0.4183 0.7350 1
P P26 1 0.7307 0.9464 0.5906 1
P P27 1 0.7628 0.4478 0.0948 1
P P28 1 0.7745 0.9233 0.2279 1
P P29 1 0.7762 0.3838 0.4257 1
O O30 1 0.0519 0.0804 0.8200 1
O O31 1 0.0566 0.6712 0.5374 1
O O32 1 0.0656 0.4883 0.9090 1
O O33 1 0.1428 0.9447 0.3604 1
O O34 1 0.1474 0.2304 0.0427 1
O O35 1 0.1500 0.5898 0.3370 1
O O36 1 0.2106 0.0548 0.5094 1
O O37 1 0.2119 0.5714 0.6736 1
O O38 1 0.2283 0.2395 0.7138 1
O O39 1 0.2296 0.9562 0.0320 1
O O40 1 0.2296 0.9569 0.7010 1
O O41 1 0.2396 0.7243 0.8693 1
O O42 1 0.2597 0.2141 0.3693 1
O O43 1 0.2683 0.4416 0.2064 1
O O44 1 0.2776 0.0930 0.1756 1
O O45 1 0.2778 0.4679 0.5232 1
O O46 1 0.2889 0.7272 0.2036 1
O O47 1 0.2990 0.5643 0.0073 1
O O48 1 0.3499 0.7424 0.5584 1
O O49 1 0.3506 0.4560 0.8534 1
O O50 1 0.3574 0.0723 0.8357 1
O O51 1 0.4356 0.9817 0.4010 1
O O52 1 0.4467 0.1637 0.0405 1
O O53 1 0.4523 0.5693 0.3151 1
O O54 1 0.5549 0.0120 0.6030 1
O O55 1 0.5570 0.4504 0.6975 1
O O56 1 0.5582 0.8417 0.9719 1
O O57 1 0.6356 0.5468 0.1476 1
O O58 1 0.6453 0.9338 0.1521 1
O O59 1 0.6501 0.2550 0.4476 1
O O60 1 0.7068 0.9123 0.8280 1
O O61 1 0.7217 0.4664 0.9944 1
O O62 1 0.7269 0.5333 0.4697 1
O O63 1 0.7318 0.0488 0.2954 1
O O64 1 0.7385 0.2774 0.1207 1
O O65 1 0.7390 0.7842 0.6315 1
O O66 1 0.7421 0.2764 0.7935 1
O O67 1 0.7632 0.7667 0.2777 1
O O68 1 0.7670 0.5617 0.7944 1
O O69 1 0.7759 0.9408 0.4899 1
O O70 1 0.7765 0.4115 0.3230 1
O O71 1 0.7869 0.0385 0.9721 1
O O72 1 0.8520 0.0541 0.6362 1
O O73 1 0.8522 0.4171 0.6559 1
O O74 1 0.8546 0.7634 0.9476 1
O O75 1 0.9342 0.5022 0.1160 1
O O76 1 0.9434 0.9453 0.1870 1
O O77 1 0.9459 0.3266 0.4580 1
] | 0.391 | 0.035 | 0.1739 | 0.0411 |
MP | YMnO3 | data_[Y4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8895]
_cell_length_b [7.4955]
_cell_length_c [5.3362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YMnO3]
_chemical_formula_sum '[Y4 Mn4 O12]'
_cell_volume [235.5651]
_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 0.0829 0.2500 0.9818 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1728 0.5557 0.1999 1
O O3 4 0.0416 0.7500 0.6169 1
] | 0.405 | 0.023 | 0.1781 | 0.0295 |
MP | Pr3AsS5Cl2 | data_[Pr12As4S20Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [22.1958]
_cell_length_b [6.9889]
_cell_length_c [7.1140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Pr3AsS5Cl2]
_chemical_formula_sum '[Pr12 As4 S20 Cl8]'
_cell_volume [1090.5062]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0004 0.2930 0.5011 1
Pr Pr1 4 0.1472 0.2904 0.9847 1
Pr Pr2 4 0.3472 0.2017 0.3484 1
As As3 4 0.3012 0.3087 0.7928 1
S S4 4 0.0766 0.4448 0.2457 1
S S5 4 0.2335 0.4468 0.3223 1
S S6 4 0.2659 0.0811 0.9825 1
S S7 4 0.3782 0.4253 0.0177 1
S S8 4 0.4204 0.0577 0.6793 1
Cl Cl9 4 0.0079 0.1096 0.8678 1
Cl Cl10 4 0.1321 0.1011 0.6195 1
] | 2.161 | 0.0 | 0.4724 | 0.0 |
MP | CoPH6NO5 | data_[Co2P2H12N2O10]
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
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.6656]
_cell_length_b [8.9335]
_cell_length_c [4.8111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CoPH6NO5]
_chemical_formula_sum '[Co2 P2 H12 N2 O10]'
_cell_volume [243.5123]
_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
[
Co Co0 2 0.0000 0.9745 0.9771 1
P P1 2 0.0000 0.1916 0.4071 1
H H2 4 0.1391 0.8143 0.4051 1
H H3 4 0.1510 0.5882 0.8546 1
H H4 2 0.0000 0.4526 0.0278 1
H H5 2 0.0000 0.4568 0.6680 1
N N6 2 0.0000 0.5223 0.8510 1
O O7 4 0.2185 0.1166 0.2577 1
O O8 2 0.0000 0.1620 0.7201 1
O O9 2 0.0000 0.3637 0.3538 1
O O10 2 0.0000 0.7990 0.2838 1
] | 0.707 | 0.008 | 0.2559 | 0.0128 |
MP | Ti4Pb2O9F2 | data_[Ti8Pb4O18F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
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 [15.0237]
_cell_length_b [3.8435]
_cell_length_c [10.4960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.5321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4Pb2O9F2]
_chemical_formula_sum '[Ti8 Pb4 O18 F4]'
_cell_volume [439.3966]
_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 4 0.1214 0.5000 0.5470 1
Ti Ti1 4 0.1580 0.5000 0.2268 1
Pb Pb2 4 0.0847 0.0000 0.8363 1
O O3 4 0.0628 0.5000 0.6616 1
O O4 4 0.1155 0.5000 0.3479 1
O O5 4 0.1483 0.0000 0.5680 1
O O6 4 0.1981 0.0000 0.2452 1
O O7 2 0.0000 0.5000 0.0000 1
F F8 4 0.2123 0.5000 0.0618 1
] | 2.301 | 0.009 | 0.4866 | 0.014 |
MP | K2TiCr(PO4)3 | data_[K16Ti8Cr8P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9406]
_cell_length_b [9.9432]
_cell_length_c [19.8867]
_cell_angle_alpha [90.0133]
_cell_angle_beta [90.0334]
_cell_angle_gamma [90.0593]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2TiCr(PO4)3]
_chemical_formula_sum '[K16 Ti8 Cr8 P24 O96]'
_cell_volume [1965.6174]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0433 0.9587 0.2717 1
K K1 1 0.0439 0.9563 0.7718 1
K K2 1 0.1799 0.6812 0.0909 1
K K3 1 0.1844 0.6832 0.5907 1
K K4 1 0.3160 0.3183 0.3417 1
K K5 1 0.3162 0.3166 0.8415 1
K K6 1 0.4558 0.0429 0.5220 1
K K7 1 0.4559 0.0428 0.0208 1
K K8 1 0.5417 0.5429 0.2291 1
K K9 1 0.5435 0.5440 0.7277 1
K K10 1 0.6802 0.8175 0.4096 1
K K11 1 0.6842 0.8170 0.9088 1
K K12 1 0.8169 0.1834 0.6582 1
K K13 1 0.8206 0.1809 0.1587 1
K K14 1 0.9580 0.4556 0.4791 1
K K15 1 0.9583 0.4574 0.9780 1
Ti Ti16 1 0.1643 0.3366 0.6672 1
Ti Ti17 1 0.3330 0.6644 0.9180 1
Ti Ti18 1 0.3884 0.8925 0.1962 1
Ti Ti19 1 0.6083 0.3913 0.0536 1
Ti Ti20 1 0.6639 0.1631 0.8309 1
Ti Ti21 1 0.6642 0.1635 0.3329 1
Ti Ti22 1 0.8350 0.8351 0.5818 1
Ti Ti23 1 0.8926 0.6075 0.3046 1
Cr Cr24 1 0.1056 0.1056 0.4477 1
Cr Cr25 1 0.1058 0.1048 0.9473 1
Cr Cr26 1 0.1623 0.3370 0.1681 1
Cr Cr27 1 0.3375 0.6629 0.4191 1
Cr Cr28 1 0.3949 0.8944 0.6970 1
Cr Cr29 1 0.6048 0.3950 0.5529 1
Cr Cr30 1 0.8386 0.8371 0.0812 1
Cr Cr31 1 0.8955 0.6057 0.8026 1
P P32 1 0.0207 0.7931 0.9379 1
P P33 1 0.0256 0.7944 0.4384 1
P P34 1 0.1221 0.0247 0.1028 1
P P35 1 0.1250 0.0221 0.6034 1
P P36 1 0.2069 0.6251 0.7609 1
P P37 1 0.2077 0.6213 0.2626 1
P P38 1 0.2908 0.3757 0.0124 1
P P39 1 0.2931 0.3760 0.5104 1
P P40 1 0.3749 0.9775 0.8532 1
P P41 1 0.3757 0.9750 0.3547 1
P P42 1 0.4746 0.2074 0.1886 1
P P43 1 0.4774 0.2067 0.6873 1
P P44 1 0.5209 0.7070 0.5621 1
P P45 1 0.5254 0.7076 0.0615 1
P P46 1 0.6225 0.4778 0.3973 1
P P47 1 0.6241 0.4776 0.8956 1
P P48 1 0.7066 0.8744 0.7387 1
P P49 1 0.7072 0.8769 0.2373 1
P P50 1 0.7933 0.1253 0.4892 1
P P51 1 0.7946 0.1225 0.9886 1
P P52 1 0.8748 0.5223 0.6466 1
P P53 1 0.8781 0.5245 0.1462 1
P P54 1 0.9781 0.2932 0.8124 1
P P55 1 0.9785 0.2910 0.3117 1
O O56 1 0.0080 0.4462 0.1339 1
O O57 1 0.0115 0.9400 0.4131 1
O O58 1 0.0118 0.4485 0.6359 1
O O59 1 0.0134 0.9402 0.9137 1
O O60 1 0.0471 0.2029 0.3638 1
O O61 1 0.0478 0.2014 0.8629 1
O O62 1 0.0511 0.2690 0.2448 1
O O63 1 0.0514 0.2715 0.7440 1
O O64 1 0.0581 0.6698 0.2577 1
O O65 1 0.0600 0.6726 0.7565 1
O O66 1 0.0996 0.1700 0.1239 1
O O67 1 0.1022 0.1716 0.6245 1
O O68 1 0.1700 0.7523 0.4506 1
O O69 1 0.1717 0.7511 0.9482 1
O O70 1 0.1723 0.0131 0.5300 1
O O71 1 0.1740 0.0117 0.0300 1
O O72 1 0.2016 0.2730 0.4763 1
O O73 1 0.2033 0.2737 0.9756 1
O O74 1 0.2256 0.9521 0.6493 1
O O75 1 0.2285 0.4880 0.7243 1
O O76 1 0.2309 0.9535 0.1488 1
O O77 1 0.2318 0.4917 0.2229 1
O O78 1 0.2473 0.6000 0.3353 1
O O79 1 0.2489 0.6023 0.8358 1
O O80 1 0.2512 0.3963 0.5860 1
O O81 1 0.2534 0.4019 0.0854 1
O O82 1 0.2683 0.5104 0.4747 1
O O83 1 0.2727 0.5110 0.9733 1
O O84 1 0.2737 0.0487 0.3983 1
O O85 1 0.2748 0.0480 0.8994 1
O O86 1 0.2966 0.7305 0.2266 1
O O87 1 0.2987 0.7257 0.7261 1
O O88 1 0.3276 0.9868 0.7799 1
O O89 1 0.3285 0.2489 0.6991 1
O O90 1 0.3297 0.2477 0.2005 1
O O91 1 0.3315 0.9843 0.2789 1
O O92 1 0.3979 0.8284 0.8746 1
O O93 1 0.4020 0.8293 0.3732 1
O O94 1 0.4403 0.3274 0.5067 1
O O95 1 0.4423 0.3313 0.0081 1
O O96 1 0.4459 0.7292 0.9951 1
O O97 1 0.4500 0.7318 0.4947 1
O O98 1 0.4527 0.7982 0.6135 1
O O99 1 0.4527 0.7969 0.1147 1
O O100 1 0.4854 0.0586 0.1649 1
O O101 1 0.4872 0.0599 0.6638 1
O O102 1 0.4885 0.5523 0.8860 1
O O103 1 0.4910 0.5518 0.3834 1
O O104 1 0.5112 0.0540 0.3634 1
O O105 1 0.5120 0.0518 0.8642 1
O O106 1 0.5136 0.5599 0.5864 1
O O107 1 0.5151 0.5584 0.0850 1
O O108 1 0.5475 0.2970 0.1355 1
O O109 1 0.5483 0.2987 0.6374 1
O O110 1 0.5519 0.2282 0.7560 1
O O111 1 0.5546 0.2290 0.2549 1
O O112 1 0.5583 0.8299 0.2424 1
O O113 1 0.5597 0.8275 0.7437 1
O O114 1 0.6021 0.3283 0.8758 1
O O115 1 0.6036 0.3287 0.3752 1
O O116 1 0.6690 0.4839 0.9709 1
O O117 1 0.6706 0.7476 0.0495 1
O O118 1 0.6721 0.7490 0.5518 1
O O119 1 0.6738 0.4872 0.4699 1
O O120 1 0.7013 0.2258 0.5238 1
O O121 1 0.7021 0.2301 0.0231 1
O O122 1 0.7264 0.5479 0.8513 1
O O123 1 0.7282 0.0118 0.7759 1
O O124 1 0.7292 0.0099 0.2771 1
O O125 1 0.7301 0.5462 0.3509 1
O O126 1 0.7477 0.9011 0.1647 1
O O127 1 0.7489 0.8982 0.6643 1
O O128 1 0.7503 0.1035 0.9144 1
O O129 1 0.7510 0.1025 0.4142 1
O O130 1 0.7672 0.9910 0.0262 1
O O131 1 0.7688 0.4532 0.1017 1
O O132 1 0.7714 0.9881 0.5256 1
O O133 1 0.7746 0.4519 0.6007 1
O O134 1 0.7969 0.7710 0.2738 1
O O135 1 0.7986 0.7746 0.7741 1
O O136 1 0.8275 0.5133 0.7201 1
O O137 1 0.8279 0.2512 0.3017 1
O O138 1 0.8281 0.2511 0.8013 1
O O139 1 0.8297 0.5153 0.2209 1
O O140 1 0.8980 0.6717 0.6256 1
O O141 1 0.9000 0.6705 0.1265 1
O O142 1 0.9400 0.1735 0.9936 1
O O143 1 0.9401 0.1727 0.4935 1
O O144 1 0.9457 0.7707 0.5049 1
O O145 1 0.9495 0.7681 0.0053 1
O O146 1 0.9524 0.7022 0.3853 1
O O147 1 0.9527 0.7016 0.8865 1
O O148 1 0.9833 0.4419 0.3343 1
O O149 1 0.9869 0.4401 0.8363 1
O O150 1 0.9879 0.9481 0.6140 1
O O151 1 0.9917 0.9464 0.1165 1
] | 2.397 | 0.012 | 0.4959 | 0.0176 |
MP | Zr2MoPd | data_[Zr4Mo2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4438]
_cell_length_b [11.3151]
_cell_length_c [16.1821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2MoPd]
_chemical_formula_sum '[Zr4 Mo2 Pd2]'
_cell_volume [1729.1850]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2368 0.0000 0.0000 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.15 | 3.565 | 0.0875 | 0.8505 |
MP | Ba2Ta6Te2O21 | data_[Ba4Ta12Te4O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8840]
_cell_length_b [5.7467]
_cell_length_c [9.7428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ta6Te2O21]
_chemical_formula_sum '[Ba4 Ta12 Te4 O42]'
_cell_volume [938.6577]
_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 0.1377 0.0000 0.5281 1
Ta Ta1 4 0.0209 0.5000 0.6643 1
Ta Ta2 4 0.0993 0.0000 0.9185 1
Ta Ta3 4 0.1760 0.5000 0.1725 1
Te Te4 4 0.2258 0.5000 0.7534 1
O O5 8 0.0656 0.2411 0.7795 1
O O6 8 0.1450 0.2490 0.0528 1
O O7 8 0.2173 0.2408 0.3298 1
O O8 4 0.0000 0.2795 0.5000 1
O O9 4 0.0814 0.5000 0.2775 1
O O10 4 0.1423 0.5000 0.6039 1
O O11 4 0.2095 0.0000 0.8492 1
O O12 2 0.0000 0.0000 0.0000 1
] | 2.826 | 0.0 | 0.5341 | 0.0 |
MP | Na10Zn4O9 | data_[Na40Zn16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.7130]
_cell_length_b [10.8917]
_cell_length_c [8.7427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na10Zn4O9]
_chemical_formula_sum '[Na40 Zn16 O36]'
_cell_volume [1255.0020]
_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 0.0634 0.2837 0.2109 1
Na Na1 4 0.1215 0.7933 0.2917 1
Na Na2 4 0.1243 0.4935 0.0616 1
Na Na3 4 0.1268 0.6417 0.7745 1
Na Na4 4 0.1396 0.3681 0.7724 1
Na Na5 4 0.2039 0.1522 0.6318 1
Na Na6 4 0.2239 0.0253 0.3610 1
Na Na7 4 0.2249 0.8344 0.6254 1
Na Na8 2 0.0000 0.2372 0.5000 1
Na Na9 2 0.0000 0.6997 0.0000 1
Na Na10 2 0.0000 0.7722 0.5000 1
Na Na11 2 0.0000 0.9999 0.0000 1
Zn Zn12 4 0.0315 0.9953 0.6686 1
Zn Zn13 4 0.0833 0.5062 0.4045 1
Zn Zn14 4 0.1802 0.8517 0.9686 1
Zn Zn15 4 0.1861 0.1500 0.9696 1
O O16 4 0.0081 0.4944 0.8052 1
O O17 4 0.0453 0.8449 0.8072 1
O O18 4 0.0658 0.1555 0.7777 1
O O19 4 0.1074 0.9804 0.4947 1
O O20 4 0.1454 0.6548 0.5081 1
O O21 4 0.1464 0.3524 0.5038 1
O O22 4 0.1871 0.6954 0.1062 1
O O23 4 0.1994 0.3012 0.1091 1
O O24 4 0.2092 0.9999 0.1023 1
] | 1.487 | 0.0 | 0.3919 | 0.0 |
MP | Li3ErBr6 | data_[Li6Er2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.9674]
_cell_length_b [11.9989]
_cell_length_c [6.9387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3ErBr6]
_chemical_formula_sum '[Li6 Er2 Br12]'
_cell_volume [546.5500]
_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 0.3319 0.0000 1
Li Li1 2 0.0000 0.6702 0.0000 1
Li Li2 2 0.0000 0.8429 0.5000 1
Er Er3 2 0.0000 0.0025 0.0000 1
Br Br4 4 0.2341 0.8345 0.2465 1
Br Br5 4 0.2481 0.4942 0.2387 1
Br Br6 4 0.2492 0.1701 0.2328 1
] | 4.422 | 0.0 | 0.6425 | 0.0 |
MP | BaLaMgBiO6 | data_[Ba4La4Mg4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.2960]
_cell_length_b [8.2960]
_cell_length_c [8.2960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaLaMgBiO6]
_chemical_formula_sum '[Ba4 La4 Mg4 Bi4 O24]'
_cell_volume [570.9595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.2500 1
La La1 4 0.2500 0.2500 0.7500 1
Mg Mg2 4 0.0000 0.0000 0.5000 1
Bi Bi3 4 0.0000 0.0000 0.0000 1
O O4 24 0.0000 0.0000 0.2530 1
] | 1.45 | 0.096 | 0.3867 | 0.09 |
MP | MgAs2(XeF5)4 | data_[Mg4As8Xe16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.9673]
_cell_length_b [15.0078]
_cell_length_c [15.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MgAs2(XeF5)4]
_chemical_formula_sum '[Mg4 As8 Xe16 F80]'
_cell_volume [2131.9487]
_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 0.1477 0.4799 0.1264 1
As As1 4 0.0013 0.9657 0.9844 1
As As2 4 0.1822 0.2687 0.2502 1
Xe Xe3 4 0.0022 0.1616 0.5170 1
Xe Xe4 4 0.0948 0.8219 0.4896 1
Xe Xe5 4 0.2128 0.3405 0.7769 1
Xe Xe6 4 0.2367 0.9881 0.2352 1
F F7 4 0.0189 0.3185 0.2902 1
F F8 4 0.0211 0.9049 0.8895 1
F F9 4 0.0273 0.5311 0.4248 1
F F10 4 0.0513 0.4351 0.0180 1
F F11 4 0.0645 0.9718 0.3273 1
F F12 4 0.0707 0.2013 0.1832 1
F F13 4 0.0960 0.9938 0.6500 1
F F14 4 0.1105 0.6072 0.0917 1
F F15 4 0.1132 0.2103 0.6185 1
F F16 4 0.1204 0.0489 0.9432 1
F F17 4 0.1262 0.3856 0.4782 1
F F18 4 0.1526 0.9093 0.0314 1
F F19 4 0.1561 0.5253 0.5655 1
F F20 4 0.1580 0.7788 0.7025 1
F F21 4 0.1720 0.2164 0.8231 1
F F22 4 0.1810 0.1872 0.3300 1
F F23 4 0.1815 0.3534 0.1648 1
F F24 4 0.2051 0.6593 0.8094 1
F F25 4 0.2322 0.7146 0.4951 1
F F26 4 0.2391 0.5279 0.2323 1
] | 2.897 | 0.0 | 0.54 | 0.0 |
MP | Th(As4O9)2 | data_[Th4As32O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.5720]
_cell_length_b [5.3055]
_cell_length_c [17.7583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th(As4O9)2]
_chemical_formula_sum '[Th4 As32 O72]'
_cell_volume [1726.6082]
_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 4 0.0000 0.2808 0.2500 1
As As1 8 0.0014 0.2257 0.5932 1
As As2 8 0.1228 0.1781 0.4818 1
As As3 8 0.1501 0.2157 0.7762 1
As As4 8 0.1889 0.1398 0.1381 1
O O5 8 0.0316 0.4753 0.8641 1
O O6 8 0.0414 0.0132 0.1488 1
O O7 8 0.0645 0.3502 0.5393 1
O O8 8 0.0706 0.1202 0.9771 1
O O9 8 0.0978 0.0131 0.3065 1
O O10 8 0.1061 0.4721 0.7352 1
O O11 8 0.1924 0.0741 0.5584 1
O O12 8 0.2086 0.0992 0.7154 1
O O13 8 0.2122 0.2984 0.8581 1
] | 3.613 | 0.0 | 0.5929 | 0.0 |
MP | Li5Mn3O8 | data_[Li5Mn3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1356]
_cell_length_b [2.8846]
_cell_length_c [9.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li5Mn3O8]
_chemical_formula_sum '[Li5 Mn3 O8]'
_cell_volume [143.1102]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2528 0.5000 0.7616 1
Li Li1 1 0.0000 0.0000 0.5000 1
Li Li2 1 0.0000 0.5000 0.0000 1
Li Li3 1 0.5000 0.0000 0.0000 1
Mn Mn4 2 0.2216 0.0000 0.2404 1
Mn Mn5 1 0.5000 0.5000 0.5000 1
O O6 2 0.1008 0.0000 0.8657 1
O O7 2 0.1209 0.5000 0.3603 1
O O8 2 0.3581 0.5000 0.1401 1
O O9 2 0.4123 0.0000 0.6208 1
] | 1.012 | 0.062 | 0.317 | 0.0643 |
MP | CsSbO2 | data_[Cs4Sb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2958]
_cell_length_b [10.1406]
_cell_length_c [5.6750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsSbO2]
_chemical_formula_sum '[Cs4 Sb4 O8]'
_cell_volume [403.8901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3526 0.7500 1
Sb Sb1 4 0.0000 0.0780 0.2500 1
O O2 8 0.1706 0.0434 0.7030 1
] | 2.376 | 0.0 | 0.4939 | 0.0 |
MP | Nb5H50C12(NO7)3 | data_[Nb10H100C24N6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.1681]
_cell_length_b [12.3756]
_cell_length_c [13.5327]
_cell_angle_alpha [85.8687]
_cell_angle_beta [68.4372]
_cell_angle_gamma [87.2081]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb5H50C12(NO7)3]
_chemical_formula_sum '[Nb10 H100 C24 N6 O42]'
_cell_volume [1734.4643]
_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 2 0.2363 0.6304 0.2256 1
Nb Nb1 2 0.3520 0.3687 0.1978 1
Nb Nb2 2 0.3553 0.5346 0.9825 1
Nb Nb3 2 0.4781 0.2732 0.9540 1
Nb Nb4 2 0.4795 0.4415 0.7387 1
H H5 2 0.0079 0.4158 0.2327 1
H H6 2 0.0085 0.8595 0.1898 1
H H7 2 0.0135 0.9514 0.6879 1
H H8 2 0.0224 0.7095 0.9658 1
H H9 2 0.0298 0.3652 0.8515 1
H H10 2 0.0414 0.4795 0.6124 1
H H11 2 0.0448 0.9151 0.0558 1
H H12 2 0.0470 0.3387 0.3884 1
H H13 2 0.0486 0.7760 0.6062 1
H H14 2 0.0550 0.1667 0.0595 1
H H15 2 0.0587 0.2394 0.6146 1
H H16 2 0.0861 0.7002 0.7614 1
H H17 2 0.0867 0.6972 0.4915 1
H H18 2 0.0966 0.0488 0.6113 1
H H19 2 0.1089 0.7844 0.0788 1
H H20 2 0.1373 0.2910 0.7432 1
H H21 2 0.1489 0.2849 0.0067 1
H H22 2 0.1559 0.5669 0.7635 1
H H23 2 0.1728 0.1526 0.2286 1
H H24 2 0.1748 0.0559 0.1571 1
H H25 2 0.1772 0.5150 0.4928 1
H H26 2 0.1802 0.0600 0.9126 1
H H27 2 0.1991 0.3514 0.8317 1
H H28 2 0.2041 0.4584 0.6084 1
H H29 2 0.2061 0.9827 0.3369 1
H H30 2 0.2102 0.9078 0.4537 1
H H31 2 0.2121 0.2273 0.5523 1
H H32 2 0.2184 0.1133 0.7778 1
H H33 2 0.2226 0.9359 0.6671 1
H H34 2 0.2713 0.7441 0.6043 1
H H35 2 0.2737 0.8473 0.3260 1
H H36 2 0.2832 0.8715 0.9337 1
H H37 2 0.2873 0.1719 0.8625 1
H H38 2 0.2898 0.8844 0.7468 1
H H39 2 0.2996 0.8969 0.0892 1
H H40 2 0.3038 0.6699 0.4860 1
H H41 2 0.3193 0.1260 0.3826 1
H H42 2 0.3272 0.0414 0.4942 1
H H43 2 0.3349 0.6070 0.5978 1
H H44 2 0.3424 0.0148 0.0316 1
H H45 2 0.3460 0.7690 0.8735 1
H H46 2 0.3900 0.3418 0.5425 1
H H47 2 0.3981 0.0591 0.2078 1
H H48 2 0.3983 0.3275 0.4254 1
H H49 2 0.4249 0.8651 0.4689 1
H H50 2 0.4337 0.0849 0.6357 1
H H51 2 0.4492 0.9716 0.7811 1
H H52 2 0.4670 0.9241 0.1864 1
H H53 2 0.4726 0.0941 0.3950 1
H H54 2 0.4775 0.8085 0.3401 1
C C55 2 0.0268 0.8410 0.1075 1
C C56 2 0.0498 0.6947 0.5787 1
C C57 2 0.0660 0.2404 0.0073 1
C C58 2 0.0891 0.6175 0.7365 1
C C59 2 0.1165 0.3129 0.8249 1
C C60 2 0.1396 0.5101 0.5800 1
C C61 2 0.2027 0.1333 0.8593 1
C C62 2 0.2605 0.9222 0.3677 1
C C63 2 0.2722 0.6646 0.5730 1
C C64 2 0.3762 0.0649 0.4098 1
C C65 2 0.4563 0.9962 0.2315 1
C C66 2 0.4708 0.8818 0.3828 1
N N67 2 0.0898 0.2110 0.8959 1
N N68 2 0.1376 0.6220 0.6171 1
N N69 2 0.3908 0.9659 0.3479 1
O O70 2 0.0871 0.6899 0.3078 1
O O71 2 0.0954 0.9693 0.6279 1
O O72 2 0.1166 0.1029 0.2117 1
O O73 2 0.1306 0.1873 0.5843 1
O O74 2 0.2084 0.4702 0.2553 1
O O75 2 0.2108 0.6008 0.0819 1
O O76 2 0.2728 0.9605 0.0529 1
O O77 2 0.2814 0.8269 0.8766 1
O O78 2 0.2840 0.2395 0.2499 1
O O79 2 0.3071 0.9150 0.6735 1
O O80 2 0.3237 0.5133 0.8582 1
O O81 2 0.3255 0.3799 0.0472 1
O O82 2 0.3415 0.7562 0.1348 1
O O83 2 0.3437 0.6237 0.3132 1
O O84 2 0.3690 0.2918 0.4974 1
O O85 2 0.4184 0.1408 0.0038 1
O O86 2 0.4187 0.4264 0.6356 1
O O87 2 0.4228 0.3055 0.8347 1
O O88 2 0.4433 0.4097 0.2879 1
O O89 2 0.4484 0.5398 0.1005 1
O O90 2 0.4623 0.6722 0.9230 1
] | 3.575 | 0.072 | 0.5903 | 0.0722 |
MP | Na4Al3Si3ClO16 | data_[Na8Al6Si6Cl2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1861]
_cell_length_b [9.1956]
_cell_length_c [9.1977]
_cell_angle_alpha [90.1405]
_cell_angle_beta [90.0135]
_cell_angle_gamma [90.0688]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Al3Si3ClO16]
_chemical_formula_sum '[Na8 Al6 Si6 Cl2 O32]'
_cell_volume [776.9509]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2176 0.2150 0.7851 1
Na Na1 1 0.2188 0.7792 0.2179 1
Na Na2 1 0.2743 0.7284 0.7276 1
Na Na3 1 0.2861 0.2831 0.2852 1
Na Na4 1 0.7187 0.7118 0.2829 1
Na Na5 1 0.7195 0.2785 0.7205 1
Na Na6 1 0.7849 0.2209 0.2135 1
Na Na7 1 0.7908 0.7875 0.7906 1
Al Al8 1 0.0003 0.4996 0.2516 1
Al Al9 1 0.0014 0.4994 0.7506 1
Al Al10 1 0.2508 0.9998 0.4991 1
Al Al11 1 0.4998 0.7502 0.9987 1
Al Al12 1 0.5014 0.2494 0.0004 1
Al Al13 1 0.7506 0.0002 0.4994 1
Si Si14 1 0.0002 0.7497 0.5021 1
Si Si15 1 0.0014 0.2497 0.4998 1
Si Si16 1 0.2505 0.4993 0.0008 1
Si Si17 1 0.5000 0.9995 0.2495 1
Si Si18 1 0.5018 0.9998 0.7489 1
Si Si19 1 0.7518 0.4995 0.0014 1
Cl Cl20 1 0.0075 0.0173 0.9829 1
Cl Cl21 1 0.5130 0.4798 0.5289 1
O O22 1 0.0389 0.1627 0.0507 1
O O23 1 0.0399 0.6557 0.6475 1
O O24 1 0.0443 0.3472 0.3574 1
O O25 1 0.1320 0.9790 0.8855 1
O O26 1 0.1438 0.8465 0.4576 1
O O27 1 0.1447 0.1528 0.5406 1
O O28 1 0.1541 0.5408 0.1457 1
O O29 1 0.1545 0.4575 0.8573 1
O O30 1 0.3442 0.6458 0.9620 1
O O31 1 0.3497 0.3578 0.0429 1
O O32 1 0.3530 0.0396 0.3425 1
O O33 1 0.3602 0.9584 0.6489 1
O O34 1 0.3768 0.5398 0.5838 1
O O35 1 0.4580 0.8560 0.1522 1
O O36 1 0.4605 0.1435 0.8467 1
O O37 1 0.5002 0.3211 0.5206 1
O O38 1 0.5401 0.8559 0.8458 1
O O39 1 0.5416 0.5373 0.3833 1
O O40 1 0.5427 0.1435 0.1540 1
O O41 1 0.6334 0.5176 0.6267 1
O O42 1 0.6431 0.9574 0.3466 1
O O43 1 0.6460 0.0398 0.6533 1
O O44 1 0.6520 0.6427 0.0395 1
O O45 1 0.6561 0.3543 0.9621 1
O O46 1 0.8444 0.4607 0.1485 1
O O47 1 0.8509 0.5384 0.8603 1
O O48 1 0.8567 0.8476 0.5408 1
O O49 1 0.8574 0.1532 0.4553 1
O O50 1 0.8721 0.0313 0.8957 1
O O51 1 0.9242 0.7934 0.0563 1
O O52 1 0.9598 0.6502 0.3606 1
O O53 1 0.9605 0.3453 0.6445 1
] | 0.758 | 0.039 | 0.2671 | 0.0447 |
MP | HgIBr | data_[Hg4I4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.2426]
_cell_length_b [7.4108]
_cell_length_c [13.6555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HgIBr]
_chemical_formula_sum '[Hg4 I4 Br4]'
_cell_volume [530.5385]
_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 0.0000 0.1743 0.9972 1
I I1 4 0.0000 0.0953 0.3704 1
Br Br2 4 0.0000 0.4225 0.1203 1
] | 2.362 | 0.01 | 0.4925 | 0.0152 |
MP | K2U2O7 | data_[K2U2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.9876]
_cell_length_b [4.0351]
_cell_length_c [7.1825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K2U2O7]
_chemical_formula_sum '[K2 U2 O7]'
_cell_volume [191.6225]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0013 0.5000 0.5014 1
K K1 1 0.5009 0.0000 0.4955 1
U U2 1 0.5116 0.5000 0.9890 1
U U3 1 0.9814 0.0000 0.9972 1
O O4 1 0.0927 0.0000 0.2716 1
O O5 1 0.1938 0.5000 0.9774 1
O O6 1 0.4168 0.5000 0.7080 1
O O7 1 0.5899 0.5000 0.2693 1
O O8 1 0.6122 0.0000 0.9779 1
O O9 1 0.8477 0.5000 0.0195 1
O O10 1 0.8947 0.0000 0.7223 1
] | 1.471 | 0.061 | 0.3896 | 0.0635 |
MP | LiCr2O3 | data_[Li8Cr16O24]
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 [C2/c]
_cell_length_a [5.2981]
_cell_length_b [9.0096]
_cell_length_c [10.0998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCr2O3]
_chemical_formula_sum '[Li8 Cr16 O24]'
_cell_volume [478.9833]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2410 0.7500 1
Li Li1 4 0.0000 0.4312 0.2500 1
Cr Cr2 8 0.2497 0.4175 0.0016 1
Cr Cr3 4 0.0000 0.0959 0.2500 1
Cr Cr4 4 0.2500 0.2500 0.5000 1
O O5 8 0.0961 0.0646 0.6186 1
O O6 8 0.0962 0.4191 0.6076 1
O O7 8 0.1265 0.2508 0.1159 1
] | 0.856 | 0.079 | 0.2874 | 0.0775 |
MP | CsB9O14 | data_[Cs4B36O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [8.8613]
_cell_length_b [8.9173]
_cell_length_c [15.9953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [CsB9O14]
_chemical_formula_sum '[Cs4 B36 O56]'
_cell_volume [1263.9312]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0073 0.0000 0.0000 1
Cs Cs1 2 0.5000 0.4733 0.7500 1
B B2 4 0.0766 0.3738 0.6391 1
B B3 4 0.1154 0.4417 0.1169 1
B B4 4 0.1509 0.3600 0.3751 1
B B5 4 0.1819 0.1196 0.6952 1
B B6 4 0.2213 0.1469 0.2771 1
B B7 4 0.3231 0.0421 0.8153 1
B B8 4 0.3668 0.3334 0.0607 1
B B9 4 0.3675 0.2853 0.4693 1
B B10 4 0.4362 0.1720 0.9478 1
O O11 4 0.0130 0.3301 0.1158 1
O O12 4 0.0755 0.4097 0.8678 1
O O13 4 0.1034 0.2212 0.6502 1
O O14 4 0.1600 0.0300 0.3252 1
O O15 4 0.1866 0.4775 0.6327 1
O O16 4 0.2125 0.2913 0.2978 1
O O17 4 0.2212 0.2933 0.4504 1
O O18 4 0.2692 0.4212 0.1038 1
O O19 4 0.2750 0.1571 0.7627 1
O O20 4 0.2981 0.1060 0.2037 1
O O21 4 0.3238 0.2344 0.9974 1
O O22 4 0.4005 0.0714 0.8867 1
O O23 4 0.4136 0.2008 0.5390 1
O O24 4 0.4814 0.3535 0.4218 1
] | 5.451 | 0.0 | 0.6948 | 0.0 |
MP | Fe2Ni(PO4)2 | data_[Fe4Ni2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0228]
_cell_length_b [4.8575]
_cell_length_c [10.4089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Fe2Ni(PO4)2]
_chemical_formula_sum '[Fe4 Ni2 P4 O16]'
_cell_volume [304.5030]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2371 0.0184 0.5306 1
Fe Fe1 2 0.4996 0.5003 0.7528 1
Ni Ni2 2 0.2367 0.4899 0.0272 1
P P3 2 0.2566 0.9292 0.8531 1
P P4 2 0.2594 0.5697 0.3461 1
O O5 2 0.0621 0.8127 0.9326 1
O O6 2 0.0673 0.6832 0.4279 1
O O7 2 0.2523 0.8195 0.7130 1
O O8 2 0.2526 0.6796 0.2060 1
O O9 2 0.2729 0.2466 0.8584 1
O O10 2 0.2776 0.2535 0.3524 1
O O11 2 0.4678 0.7789 0.9158 1
O O12 2 0.4700 0.7184 0.4092 1
] | 3.522 | 0.014 | 0.5867 | 0.0199 |
MP | KEr(SO4)2 | data_[K4Er4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4963]
_cell_length_b [13.5011]
_cell_length_c [10.1802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KEr(SO4)2]
_chemical_formula_sum '[K4 Er4 S8 O32]'
_cell_volume [658.8294]
_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 0.4097 0.0883 0.6561 1
Er Er1 4 0.0903 0.6514 0.3131 1
S S2 4 0.1768 0.1167 0.9201 1
S S3 4 0.3602 0.6626 0.1130 1
O O4 4 0.0313 0.1214 0.0102 1
O O5 4 0.0639 0.0333 0.8112 1
O O6 4 0.1363 0.2113 0.8373 1
O O7 4 0.1392 0.5936 0.1075 1
O O8 4 0.2579 0.7094 0.9642 1
O O9 4 0.3847 0.1034 0.3518 1
O O10 4 0.4158 0.7332 0.2359 1
O O11 4 0.4800 0.1013 0.0216 1
] | 6.016 | 0.007 | 0.7198 | 0.0115 |
MP | Li4B7ClO12 | data_[Li24B42Cl6O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.7489]
_cell_length_b [8.7489]
_cell_length_c [21.1351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Li4B7ClO12]
_chemical_formula_sum '[Li24 B42 Cl6 O72]'
_cell_volume [1401.0050]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0170 0.5084 0.0012 1
Li Li1 6 0.0000 0.0000 0.1319 1
B B2 18 0.1648 0.3342 0.0829 1
B B3 18 0.1965 0.8003 0.2002 1
B B4 6 0.0000 0.0000 0.4001 1
Cl Cl5 6 0.0000 0.0000 0.2432 1
O O6 18 0.0246 0.7322 0.5362 1
O O7 18 0.0957 0.7590 0.6467 1
O O8 18 0.1444 0.4560 0.2516 1
O O9 18 0.1635 0.0121 0.8993 1
] | 5.874 | 0.006 | 0.7137 | 0.0101 |
MP | K3MnO3 | data_[K12Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7368]
_cell_length_b [11.6763]
_cell_length_c [6.8315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3MnO3]
_chemical_formula_sum '[K12 Mn4 O12]'
_cell_volume [534.3643]
_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 0.0198 0.2261 0.0800 1
K K1 4 0.3473 0.5097 0.6415 1
K K2 4 0.4733 0.2122 0.4925 1
Mn Mn3 4 0.1585 0.5037 0.1589 1
O O4 4 0.1093 0.0739 0.4005 1
O O5 4 0.2768 0.1198 0.8058 1
O O6 4 0.3006 0.6280 0.2833 1
] | 1.611 | 0.0 | 0.4085 | 0.0 |
MP | CsMnH4(OF2)2 | data_[Cs4Mn4H16O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
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 [C2/c]
_cell_length_a [12.0510]
_cell_length_b [6.7236]
_cell_length_c [9.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsMnH4(OF2)2]
_chemical_formula_sum '[Cs4 Mn4 H16 O8 F16]'
_cell_volume [648.1107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2241 0.7500 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
H H2 8 0.0510 0.2852 0.1530 1
H H3 8 0.1745 0.4072 0.1763 1
O O4 8 0.1324 0.3580 0.2354 1
F F5 8 0.0909 0.1721 0.4797 1
F F6 8 0.2342 0.4908 0.0671 1
] | 2.107 | 0.0 | 0.4667 | 0.0 |
MP | Na8Al6Si6IClO24 | data_[Na8Al6Si6I1Cl1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P23]
_cell_length_a [9.0513]
_cell_length_b [9.0513]
_cell_length_c [9.0513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [195]
_chemical_formula_structural [Na8Al6Si6IClO24]
_chemical_formula_sum '[Na8 Al6 Si6 I1 Cl1 O24]'
_cell_volume [741.5332]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1849 0.1849 0.1849 1
Na Na1 4 0.3075 0.3075 0.6925 1
Al Al2 6 0.0000 0.2501 0.5000 1
Si Si3 6 0.0000 0.5000 0.2498 1
I I4 1 0.5000 0.5000 0.5000 1
Cl Cl5 1 0.0000 0.0000 0.0000 1
O O6 12 0.0559 0.3588 0.6509 1
O O7 12 0.1408 0.4435 0.1504 1
] | 4.259 | 0.002 | 0.6332 | 0.0042 |
MP | Ca4Ta2O9 | data_[Ca8Ta4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.6677]
_cell_length_b [5.6677]
_cell_length_c [14.9235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Ca4Ta2O9]
_chemical_formula_sum '[Ca8 Ta4 O18]'
_cell_volume [415.1629]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.3333 0.6667 0.0230 1
Ca Ca1 4 0.3333 0.6667 0.3046 1
Ta Ta2 4 0.0000 0.0000 0.1472 1
O O3 12 0.0364 0.3223 0.9104 1
O O4 6 0.0000 0.2617 0.2500 1
] | 4.498 | 0.018 | 0.6467 | 0.0243 |
MP | Ca6Sn2NF | data_[Ca24Sn8N4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.8437]
_cell_length_b [9.8437]
_cell_length_c [9.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca6Sn2NF]
_chemical_formula_sum '[Ca24 Sn8 N4 F4]'
_cell_volume [953.8519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 24 0.0000 0.0000 0.2407 1
Sn Sn1 8 0.2500 0.2500 0.2500 1
N N2 4 0.0000 0.0000 0.0000 1
F F3 4 0.0000 0.0000 0.5000 1
] | 0.132 | 0.0 | 0.0795 | 0.0 |
MP | LaBi2IO4 | data_[La1Bi2I1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0374]
_cell_length_b [4.0374]
_cell_length_c [9.7903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaBi2IO4]
_chemical_formula_sum '[La1 Bi2 I1 O4]'
_cell_volume [159.5889]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2627 1
I I2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1538 1
] | 1.223 | 0.0 | 0.3527 | 0.0 |
MP | Ta2Se8Br | data_[Ta16Se64Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0002]
_cell_length_b [14.5646]
_cell_length_c [16.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ta2Se8Br]
_chemical_formula_sum '[Ta16 Se64 Br8]'
_cell_volume [2508.7596]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0098 0.1421 0.2741 1
Ta Ta1 4 0.2197 0.1173 0.1959 1
Ta Ta2 4 0.2523 0.6209 0.2459 1
Ta Ta3 4 0.4893 0.1111 0.2292 1
Se Se4 4 0.0063 0.6326 0.0745 1
Se Se5 4 0.0102 0.1799 0.0214 1
Se Se6 4 0.0530 0.0034 0.1860 1
Se Se7 4 0.0690 0.2485 0.6746 1
Se Se8 4 0.0739 0.0050 0.6783 1
Se Se9 4 0.1826 0.7322 0.7969 1
Se Se10 4 0.2192 0.6368 0.3948 1
Se Se11 4 0.2285 0.0487 0.3536 1
Se Se12 4 0.2594 0.0335 0.0795 1
Se Se13 4 0.2879 0.5693 0.1039 1
Se Se14 4 0.3123 0.7260 0.1522 1
Se Se15 4 0.3456 0.2428 0.6786 1
Se Se16 4 0.3782 0.5343 0.7448 1
Se Se17 4 0.4238 0.1991 0.3420 1
Se Se18 4 0.4322 0.0001 0.8563 1
Se Se19 4 0.4913 0.6571 0.4136 1
Br Br20 4 0.1616 0.2184 0.8858 1
Br Br21 4 0.4713 0.1324 0.5447 1
] | 0.53 | 0.0 | 0.213 | 0.0 |
MP | LaCoTe | data_[La4Co4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5832]
_cell_length_b [6.5832]
_cell_length_c [6.5832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaCoTe]
_chemical_formula_sum '[La4 Co4 Te4]'
_cell_volume [285.3002]
_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 0.0000 0.0000 0.0000 1
Co Co1 4 0.2500 0.2500 0.7500 1
Te Te2 4 0.0000 0.0000 0.5000 1
] | 0.631 | 0.335 | 0.2383 | 0.2255 |
MP | CoH12(ClO3)2 | data_[Co2H24Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4304]
_cell_length_b [7.0698]
_cell_length_c [6.7336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoH12(ClO3)2]
_chemical_formula_sum '[Co2 H24 Cl4 O12]'
_cell_volume [422.0311]
_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
[
Co Co0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0581 0.2702 0.7759 1
H H2 8 0.1057 0.3085 0.2748 1
H H3 4 0.1862 0.0000 0.5528 1
H H4 4 0.2333 0.5000 0.1698 1
Cl Cl5 4 0.2255 0.5000 0.8495 1
O O6 8 0.0331 0.2051 0.2490 1
O O7 4 0.2151 0.5000 0.3009 1
] | 3.071 | 0.007 | 0.5538 | 0.0115 |
MP | Li5Nb2Fe3O10 | data_[Li10Nb4Fe6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2786]
_cell_length_b [8.0028]
_cell_length_c [10.6617]
_cell_angle_alpha [71.1931]
_cell_angle_beta [80.5242]
_cell_angle_gamma [71.8540]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Nb2Fe3O10]
_chemical_formula_sum '[Li10 Nb4 Fe6 O20]'
_cell_volume [404.1029]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0013 0.4975 0.7501 1
Li Li1 1 0.4851 0.6013 0.6139 1
Li Li2 1 0.4852 0.6003 0.1134 1
Li Li3 1 0.4948 0.2020 0.7008 1
Li Li4 1 0.4949 0.2034 0.1987 1
Li Li5 1 0.5074 0.7974 0.2999 1
Li Li6 1 0.5076 0.7953 0.8014 1
Li Li7 1 0.5141 0.3993 0.8873 1
Li Li8 1 0.5146 0.3991 0.3856 1
Li Li9 1 0.9987 0.5014 0.2485 1
Nb Nb10 1 0.0151 0.6903 0.9453 1
Nb Nb11 1 0.0190 0.6901 0.4475 1
Nb Nb12 1 0.9796 0.3140 0.5498 1
Nb Nb13 1 0.9871 0.3133 0.0512 1
Fe Fe14 1 0.0006 0.1044 0.3458 1
Fe Fe15 1 0.0030 0.1003 0.8503 1
Fe Fe16 1 0.4978 0.0002 0.9990 1
Fe Fe17 1 0.4993 0.9997 0.5011 1
Fe Fe18 1 0.9966 0.8965 0.6544 1
Fe Fe19 1 0.9986 0.8947 0.1533 1
O O20 1 0.2261 0.0626 0.6720 1
O O21 1 0.2329 0.0604 0.1679 1
O O22 1 0.2363 0.4559 0.0787 1
O O23 1 0.2368 0.4547 0.5768 1
O O24 1 0.2385 0.2437 0.3917 1
O O25 1 0.2415 0.6480 0.2885 1
O O26 1 0.2426 0.8406 0.9742 1
O O27 1 0.2427 0.8416 0.4752 1
O O28 1 0.2434 0.6477 0.7879 1
O O29 1 0.2446 0.2500 0.8927 1
O O30 1 0.7561 0.1597 0.5247 1
O O31 1 0.7576 0.9334 0.8324 1
O O32 1 0.7585 0.3519 0.2110 1
O O33 1 0.7612 0.5474 0.4221 1
O O34 1 0.7616 0.7552 0.6094 1
O O35 1 0.7619 0.5455 0.9222 1
O O36 1 0.7624 0.7554 0.1096 1
O O37 1 0.7641 0.1579 0.0214 1
O O38 1 0.7653 0.9397 0.3322 1
O O39 1 0.7656 0.3484 0.7120 1
] | 0.351 | 0.074 | 0.1615 | 0.0737 |
MP | BaSn2S5 | data_[Ba4Sn8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.7520]
_cell_length_b [10.8290]
_cell_length_c [11.6401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [BaSn2S5]
_chemical_formula_sum '[Ba4 Sn8 S20]'
_cell_volume [851.0926]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.3019 1
Sn Sn1 8 0.2464 0.5593 0.5273 1
S S2 8 0.0496 0.5282 0.3518 1
S S3 8 0.0714 0.1345 0.5643 1
S S4 4 0.2500 0.7500 0.1529 1
] | 1.545 | 0.003 | 0.3998 | 0.0058 |
MP | KCrF3 | data_[K4Cr4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.1022]
_cell_length_b [6.1437]
_cell_length_c [8.2414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [KCrF3]
_chemical_formula_sum '[K4 Cr4 F12]'
_cell_volume [308.9694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1
Cr Cr1 4 0.0000 0.5000 0.0000 1
F F2 8 0.2451 0.2788 0.5000 1
F F3 4 0.0000 0.5000 0.2500 1
] | 0.157 | 0.002 | 0.0905 | 0.0042 |
MP | Li3CrF6 | data_[Li36Cr12F72]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6607]
_cell_length_b [8.7659]
_cell_length_c [10.2352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3CrF6]
_chemical_formula_sum '[Li36 Cr12 F72]'
_cell_volume [1310.8974]
_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 8 0.0230 0.3490 0.5383 1
Li Li1 8 0.1399 0.1473 0.7700 1
Li Li2 8 0.1674 0.2919 0.0516 1
Li Li3 8 0.2020 0.1422 0.4319 1
Li Li4 4 0.0000 0.1881 0.2500 1
Cr Cr5 8 0.1634 0.4975 0.2961 1
Cr Cr6 4 0.0000 0.0000 0.0000 1
F F7 8 0.0719 0.0059 0.1669 1
F F8 8 0.0728 0.1657 0.4345 1
F F9 8 0.0768 0.1630 0.9377 1
F F10 8 0.0788 0.4904 0.9340 1
F F11 8 0.0945 0.3388 0.1977 1
F F12 8 0.1006 0.3412 0.6947 1
F F13 8 0.2309 0.3388 0.8898 1
F F14 8 0.2386 0.3449 0.3943 1
F F15 8 0.2474 0.0207 0.8370 1
] | 3.978 | 0.0 | 0.6164 | 0.0 |
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