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 | Y2GaHg | data_[Y4Ga2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8623]
_cell_length_b [12.3129]
_cell_length_c [17.4100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2GaHg]
_chemical_formula_sum '[Y4 Ga2 Hg2]'
_cell_volume [2542.9069]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2300 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.5000 1
] | 0.132 | 2.444 | 0.0795 | 0.7217 |
MP | Tb2AgSb3 | data_[Tb2Ag1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [10.2626]
_cell_length_b [10.2626]
_cell_length_c [38.5512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb2AgSb3]
_chemical_formula_sum '[Tb2 Ag1 Sb3]'
_cell_volume [4060.2391]
_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
[
Tb Tb0 2 0.5000 0.5000 0.2418 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3103 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.118 | 3.035 | 0.073 | 0.7947 |
MP | TeAs(Se2F3)2 | data_[Te16As16Se64F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [16.5407]
_cell_length_b [13.3874]
_cell_length_c [19.4082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [TeAs(Se2F3)2]
_chemical_formula_sum '[Te16 As16 Se64 F96]'
_cell_volume [4297.6851]
_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
[
Te Te0 8 0.1393 0.2176 0.2021 1
Te Te1 8 0.2447 0.2203 0.4664 1
As As2 8 0.0859 0.4344 0.3621 1
As As3 8 0.0962 0.0221 0.8541 1
Se Se4 8 0.0753 0.2941 0.5967 1
Se Se5 8 0.1091 0.1307 0.0843 1
Se Se6 8 0.1127 0.1597 0.5286 1
Se Se7 8 0.1222 0.2490 0.7085 1
Se Se8 8 0.1465 0.3804 0.0375 1
Se Se9 8 0.2000 0.3814 0.1470 1
Se Se10 8 0.2215 0.3652 0.7346 1
Se Se11 8 0.2364 0.1133 0.0366 1
F F12 8 0.0041 0.4953 0.1116 1
F F13 8 0.0109 0.0835 0.8204 1
F F14 8 0.0272 0.3272 0.3401 1
F F15 8 0.0483 0.0962 0.3413 1
F F16 8 0.0536 0.0299 0.9382 1
F F17 8 0.0777 0.4810 0.2778 1
F F18 8 0.1000 0.3867 0.4475 1
F F19 8 0.1404 0.0106 0.7706 1
F F20 8 0.1424 0.4580 0.8863 1
F F21 8 0.1452 0.1388 0.8657 1
F F22 8 0.1756 0.3680 0.3377 1
F F23 8 0.1814 0.0411 0.3900 1
] | 1.476 | 0.0 | 0.3903 | 0.0 |
MP | Gd(BO2)6 | data_[Gd6B36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.7700]
_cell_length_b [8.7700]
_cell_length_c [20.4072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Gd(BO2)6]
_chemical_formula_sum '[Gd6 B36 O72]'
_cell_volume [1359.2955]
_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
[
Gd Gd0 6 0.0000 0.0000 0.0017 1
B B1 18 0.0147 0.2491 0.8659 1
B B2 18 0.0513 0.6736 0.5811 1
O O3 18 0.0037 0.5307 0.5349 1
O O4 18 0.0226 0.6129 0.6506 1
O O5 18 0.1415 0.4248 0.7333 1
O O6 18 0.2023 0.4503 0.5815 1
] | 0.128 | 0.135 | 0.0776 | 0.1166 |
MP | Li5Mn4O8 | data_[Li20Mn16O32]
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 [Cmc2_1]
_cell_length_a [5.8102]
_cell_length_b [11.2440]
_cell_length_c [10.0868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li5Mn4O8]
_chemical_formula_sum '[Li20 Mn16 O32]'
_cell_volume [658.9653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2189 0.0941 0.4390 1
Li Li1 4 0.0000 0.1584 0.2265 1
Li Li2 4 0.0000 0.2928 0.4408 1
Li Li3 4 0.0000 0.4728 0.5185 1
Mn Mn4 8 0.2489 0.0802 0.7154 1
Mn Mn5 4 0.0000 0.1804 0.9729 1
Mn Mn6 4 0.0000 0.3225 0.7130 1
O O7 8 0.2368 0.3870 0.5948 1
O O8 8 0.2400 0.2598 0.8335 1
O O9 4 0.0000 0.0142 0.8281 1
O O10 4 0.0000 0.1367 0.5964 1
O O11 4 0.0000 0.3704 0.0926 1
O O12 4 0.0000 0.4821 0.3289 1
] | 0.23 | 0.06 | 0.1198 | 0.0626 |
MP | Ba2LaTaO6 | data_[Ba4La2Ta2O12]
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
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6228]
_cell_length_b [6.1485]
_cell_length_c [6.2093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2LaTaO6]
_chemical_formula_sum '[Ba4 La2 Ta2 O12]'
_cell_volume [331.7522]
_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 0.2481 0.0000 0.7411 1
La La1 2 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0376 0.7314 0.3115 1
O O4 4 0.2271 0.5000 0.7953 1
] | 3.621 | 0.0 | 0.5934 | 0.0 |
MP | Ba7GeN6 | data_[Ba28Ge4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.6355]
_cell_length_b [7.0225]
_cell_length_c [14.5892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ba7GeN6]
_chemical_formula_sum '[Ba28 Ge4 N24]'
_cell_volume [1294.5434]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0365 0.2578 0.4826 1
Ba Ba1 8 0.2114 0.1005 0.8720 1
Ba Ba2 8 0.2185 0.1446 0.1263 1
Ba Ba3 4 0.0000 0.4301 0.7500 1
Ge Ge4 4 0.0000 0.0845 0.2500 1
N N5 8 0.0402 0.0735 0.6461 1
N N6 8 0.1187 0.2469 0.2894 1
N N7 8 0.1640 0.3947 0.9988 1
] | 0.919 | 0.07 | 0.2998 | 0.0706 |
MP | CuH12N2(Cl2O)2 | data_[Cu2H24N4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.6391]
_cell_length_b [7.6391]
_cell_length_c [7.9592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [CuH12N2(Cl2O)2]
_chemical_formula_sum '[Cu2 H24 N4 Cl8 O4]'
_cell_volume [464.4681]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
H H1 16 0.0703 0.4142 0.1754 1
H H2 8 0.0750 0.0750 0.3237 1
N N3 4 0.0000 0.5000 0.2500 1
Cl Cl4 4 0.2112 0.2112 0.0000 1
Cl Cl5 4 0.2166 0.2166 0.5000 1
O O6 4 0.0000 0.0000 0.2502 1
] | 0.533 | 0.018 | 0.2138 | 0.0243 |
MP | NbS6 | data_[Nb2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.1117]
_cell_length_b [16.8380]
_cell_length_c [51.7261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NbS6]
_chemical_formula_sum '[Nb2 S12]'
_cell_volume [7935.9841]
_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 0.0000 0.0000 0.0000 1
S S1 8 0.1165 0.1258 0.0000 1
S S2 4 0.0000 0.0000 0.2500 1
] | 0.063 | 1.341 | 0.0451 | 0.535 |
MP | K7Mo12H29Pt2O59 | data_[K7Mo12H29Pt2O59]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.3971]
_cell_length_b [12.3027]
_cell_length_c [12.6245]
_cell_angle_alpha [68.2435]
_cell_angle_beta [70.2300]
_cell_angle_gamma [84.7812]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K7Mo12H29Pt2O59]
_chemical_formula_sum '[K7 Mo12 H29 Pt2 O59]'
_cell_volume [1410.3018]
_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 0.0767 0.4275 0.8520 1
K K1 1 0.2450 0.0947 0.1253 1
K K2 1 0.4229 0.6342 0.1731 1
K K3 1 0.5775 0.3628 0.8267 1
K K4 1 0.7543 0.9067 0.8731 1
K K5 1 0.9212 0.5690 0.1502 1
K K6 1 0.9991 0.0010 0.4984 1
Mo Mo7 1 0.0293 0.2202 0.6619 1
Mo Mo8 1 0.1347 0.3131 0.3542 1
Mo Mo9 1 0.2696 0.1361 0.8012 1
Mo Mo10 1 0.2988 0.7721 0.6736 1
Mo Mo11 1 0.3933 0.8599 0.3680 1
Mo Mo12 1 0.4712 0.3172 0.1937 1
Mo Mo13 1 0.5285 0.6814 0.8070 1
Mo Mo14 1 0.6086 0.1400 0.6272 1
Mo Mo15 1 0.6981 0.2246 0.3302 1
Mo Mo16 1 0.7309 0.8648 0.1986 1
Mo Mo17 1 0.8652 0.6867 0.6462 1
Mo Mo18 1 0.9707 0.7798 0.3376 1
H H19 1 0.0354 0.8763 0.9418 1
H H20 1 0.0418 0.8102 0.8575 1
H H21 1 0.1535 0.3785 0.0992 1
H H22 1 0.1838 0.5846 0.4255 1
H H23 1 0.2173 0.0224 0.6485 1
H H24 1 0.2371 0.8431 0.0227 1
H H25 1 0.2398 0.4097 0.4905 1
H H26 1 0.2464 0.4845 0.9963 1
H H27 1 0.2513 0.7434 0.9763 1
H H28 1 0.2687 0.5794 0.5090 1
H H29 1 0.3134 0.1043 0.3745 1
H H30 1 0.4052 0.4129 0.6388 1
H H31 1 0.4209 0.9481 0.7706 1
H H32 1 0.4240 0.5344 0.6508 1
H H33 1 0.4987 0.9839 0.5001 1
H H34 1 0.5771 0.0528 0.2299 1
H H35 1 0.5771 0.4650 0.3472 1
H H36 1 0.5942 0.5853 0.3623 1
H H37 1 0.6887 0.8962 0.6258 1
H H38 1 0.7311 0.4189 0.4919 1
H H39 1 0.7478 0.2572 0.0245 1
H H40 1 0.7532 0.5141 0.0046 1
H H41 1 0.7570 0.5905 0.5091 1
H H42 1 0.7642 0.1571 0.9782 1
H H43 1 0.7846 0.9781 0.3512 1
H H44 1 0.8159 0.4168 0.5743 1
H H45 1 0.8460 0.6206 0.9020 1
H H46 1 0.9560 0.1912 0.1425 1
H H47 1 0.9641 0.1246 0.0582 1
Pt Pt48 1 0.3735 0.2123 0.4997 1
Pt Pt49 1 0.6280 0.7891 0.5006 1
O O50 1 0.0090 0.1884 0.0632 1
O O51 1 0.0252 0.4282 0.3453 1
O O52 1 0.0360 0.1984 0.5141 1
O O53 1 0.0731 0.6592 0.3468 1
O O54 1 0.0750 0.9019 0.2354 1
O O55 1 0.1066 0.2417 0.2661 1
O O56 1 0.1317 0.2426 0.7603 1
O O57 1 0.1517 0.4521 0.0337 1
O O58 1 0.1749 0.0089 0.9093 1
O O59 1 0.1894 0.6560 0.7795 1
O O60 1 0.1953 0.8969 0.6612 1
O O61 1 0.2144 0.3269 0.5009 1
O O62 1 0.2249 0.1055 0.6466 1
O O63 1 0.2502 0.7587 0.0469 1
O O64 1 0.2612 0.5454 0.4524 1
O O65 1 0.2918 0.9859 0.3629 1
O O66 1 0.2981 0.7511 0.5229 1
O O67 1 0.3067 0.4014 0.2461 1
O O68 1 0.3198 0.1886 0.3684 1
O O69 1 0.3288 0.1990 0.8798 1
O O70 1 0.3587 0.8059 0.2719 1
O O71 1 0.3671 0.4615 0.6873 1
O O72 1 0.3908 0.8037 0.7732 1
O O73 1 0.4180 0.5607 0.9061 1
O O74 1 0.4225 0.2608 0.1039 1
O O75 1 0.4253 0.2358 0.6295 1
O O76 1 0.4369 0.0296 0.7633 1
O O77 1 0.4746 0.9015 0.5032 1
O O78 1 0.4844 0.6802 0.6443 1
O O79 1 0.4969 0.0003 0.9919 1
O O80 1 0.5159 0.3213 0.3562 1
O O81 1 0.5279 0.1031 0.4984 1
O O82 1 0.5627 0.9707 0.2374 1
O O83 1 0.5750 0.7656 0.3703 1
O O84 1 0.5771 0.7385 0.8964 1
O O85 1 0.5826 0.4375 0.0946 1
O O86 1 0.6053 0.1931 0.2298 1
O O87 1 0.6318 0.5393 0.3111 1
O O88 1 0.6367 0.1946 0.7265 1
O O89 1 0.6704 0.8031 0.1199 1
O O90 1 0.6809 0.8113 0.6325 1
O O91 1 0.6932 0.5981 0.7537 1
O O92 1 0.7080 0.2517 0.4758 1
O O93 1 0.7104 0.0135 0.6352 1
O O94 1 0.7387 0.4553 0.5467 1
O O95 1 0.7499 0.2414 0.9539 1
O O96 1 0.7766 0.8945 0.3531 1
O O97 1 0.7827 0.6735 0.4988 1
O O98 1 0.8037 0.1007 0.3404 1
O O99 1 0.8059 0.3419 0.2226 1
O O100 1 0.8252 0.9924 0.0907 1
O O101 1 0.8479 0.5466 0.9670 1
O O102 1 0.8688 0.7579 0.2387 1
O O103 1 0.8938 0.7571 0.7347 1
O O104 1 0.9255 0.3399 0.6540 1
O O105 1 0.9262 0.0975 0.7645 1
O O106 1 0.9635 0.8010 0.4862 1
O O107 1 0.9747 0.5715 0.6543 1
O O108 1 0.9901 0.8124 0.9373 1
] | 0.07 | 0.046 | 0.0489 | 0.0509 |
MP | Na2CuBiBr6 | data_[Na8Cu4Bi4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9589]
_cell_length_b [10.9589]
_cell_length_c [10.9589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2CuBiBr6]
_chemical_formula_sum '[Na8 Cu4 Bi4 Br24]'
_cell_volume [1316.1357]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Cu Cu1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2612 1
] | 0.853 | 0.164 | 0.2868 | 0.1348 |
MP | WBr4 | data_[W4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5897]
_cell_length_b [6.8862]
_cell_length_c [9.1553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [WBr4]
_chemical_formula_sum '[W4 Br16]'
_cell_volume [654.0188]
_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
[
W W0 4 0.0000 0.3005 0.0000 1
Br Br1 8 0.0234 0.2631 0.2889 1
Br Br2 4 0.1670 0.0000 0.1417 1
Br Br3 4 0.2024 0.5000 0.1714 1
] | 0.196 | 0.01 | 0.1066 | 0.0152 |
MP | Na7Ca3Ta7Ti3O30 | data_[Na14Ca6Ta14Ti6O60]
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
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4944]
_cell_length_b [5.5774]
_cell_length_c [38.9905]
_cell_angle_alpha [90.0888]
_cell_angle_beta [90.0488]
_cell_angle_gamma [90.1867]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Ca3Ta7Ti3O30]
_chemical_formula_sum '[Na14 Ca6 Ta14 Ti6 O60]'
_cell_volume [1194.8403]
_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 0.4869 0.4747 0.0488 1
Na Na1 1 0.4907 0.4719 0.4475 1
Na Na2 1 0.4909 0.4717 0.6476 1
Na Na3 1 0.4918 0.4714 0.8478 1
Na Na4 1 0.4978 0.4755 0.2483 1
Na Na5 1 0.5067 0.5227 0.9528 1
Na Na6 1 0.5098 0.5209 0.3524 1
Na Na7 1 0.5108 0.5209 0.5524 1
Na Na8 1 0.5115 0.5202 0.7526 1
Na Na9 1 0.9873 0.0245 0.9528 1
Na Na10 1 0.9913 0.0217 0.5519 1
Na Na11 1 0.9915 0.0220 0.3520 1
Na Na12 1 0.9918 0.0213 0.7520 1
Na Na13 1 0.9944 0.0323 0.1489 1
Ca Ca14 1 0.0091 0.9534 0.0490 1
Ca Ca15 1 0.0091 0.9525 0.4474 1
Ca Ca16 1 0.0091 0.9527 0.6475 1
Ca Ca17 1 0.0100 0.9523 0.8477 1
Ca Ca18 1 0.0140 0.9494 0.2479 1
Ca Ca19 1 0.5205 0.5397 0.1495 1
Ta Ta20 1 0.0005 0.4945 0.9009 1
Ta Ta21 1 0.0007 0.4950 0.5004 1
Ta Ta22 1 0.0009 0.4950 0.7008 1
Ta Ta23 1 0.0013 0.4934 0.2997 1
Ta Ta24 1 0.4940 0.9951 0.9998 1
Ta Ta25 1 0.5023 0.9930 0.5994 1
Ta Ta26 1 0.5025 0.9998 0.5002 1
Ta Ta27 1 0.5026 0.9930 0.3996 1
Ta Ta28 1 0.5027 0.9999 0.7002 1
Ta Ta29 1 0.5028 0.9926 0.7995 1
Ta Ta30 1 0.5029 0.9990 0.9003 1
Ta Ta31 1 0.5041 0.9984 0.3006 1
Ta Ta32 1 0.5056 0.0048 0.1000 1
Ta Ta33 1 0.5080 0.0056 0.1997 1
Ti Ti34 1 0.0064 0.4945 0.0974 1
Ti Ti35 1 0.0159 0.4942 0.1975 1
Ti Ti36 1 0.9893 0.4899 0.9998 1
Ti Ti37 1 0.9978 0.4837 0.5999 1
Ti Ti38 1 0.9981 0.4836 0.3993 1
Ti Ti39 1 0.9983 0.4834 0.8002 1
O O40 1 0.0728 0.4915 0.9503 1
O O41 1 0.0731 0.4911 0.3498 1
O O42 1 0.0738 0.4920 0.5499 1
O O43 1 0.0747 0.4914 0.7501 1
O O44 1 0.0841 0.4869 0.1507 1
O O45 1 0.2094 0.2147 0.0916 1
O O46 1 0.2122 0.2147 0.8912 1
O O47 1 0.2126 0.2157 0.6910 1
O O48 1 0.2129 0.2155 0.2084 1
O O49 1 0.2130 0.2158 0.4908 1
O O50 1 0.2142 0.2139 0.2906 1
O O51 1 0.2170 0.2217 0.0086 1
O O52 1 0.2174 0.2238 0.4082 1
O O53 1 0.2178 0.2242 0.6085 1
O O54 1 0.2190 0.2242 0.8087 1
O O55 1 0.2712 0.7312 0.0092 1
O O56 1 0.2718 0.7239 0.0923 1
O O57 1 0.2721 0.7336 0.4084 1
O O58 1 0.2724 0.7337 0.6086 1
O O59 1 0.2732 0.7333 0.8087 1
O O60 1 0.2766 0.7283 0.6911 1
O O61 1 0.2770 0.7282 0.4909 1
O O62 1 0.2776 0.7264 0.8912 1
O O63 1 0.2781 0.7246 0.2076 1
O O64 1 0.2792 0.7271 0.2908 1
O O65 1 0.4233 0.9821 0.1500 1
O O66 1 0.4252 0.9860 0.9499 1
O O67 1 0.4254 0.9891 0.3496 1
O O68 1 0.4256 0.9899 0.5497 1
O O69 1 0.4264 0.9904 0.7498 1
O O70 1 0.5814 0.0194 0.0504 1
O O71 1 0.5817 0.0210 0.4503 1
O O72 1 0.5818 0.0208 0.6504 1
O O73 1 0.5824 0.0197 0.8506 1
O O74 1 0.5857 0.0184 0.2499 1
O O75 1 0.7117 0.2897 0.1911 1
O O76 1 0.7122 0.2854 0.1092 1
O O77 1 0.7130 0.2863 0.9085 1
O O78 1 0.7139 0.2855 0.3077 1
O O79 1 0.7141 0.2861 0.7082 1
O O80 1 0.7142 0.2857 0.5081 1
O O81 1 0.7232 0.2815 0.3926 1
O O82 1 0.7239 0.2819 0.5929 1
O O83 1 0.7240 0.2792 0.9930 1
O O84 1 0.7253 0.2814 0.7931 1
O O85 1 0.7722 0.7773 0.1075 1
O O86 1 0.7786 0.7801 0.9947 1
O O87 1 0.7788 0.7821 0.1925 1
O O88 1 0.7803 0.7837 0.3941 1
O O89 1 0.7805 0.7839 0.5942 1
O O90 1 0.7815 0.7835 0.7943 1
O O91 1 0.7838 0.7879 0.7067 1
O O92 1 0.7840 0.7883 0.5065 1
O O93 1 0.7851 0.7881 0.3066 1
O O94 1 0.7853 0.7883 0.9068 1
O O95 1 0.9272 0.5148 0.0507 1
O O96 1 0.9277 0.5181 0.4502 1
O O97 1 0.9279 0.5182 0.6503 1
O O98 1 0.9280 0.5176 0.8504 1
O O99 1 0.9295 0.5210 0.2503 1
] | 2.323 | 0.012 | 0.4887 | 0.0176 |
MP | Li2CuF4 | data_[Li8Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [7.8734]
_cell_length_b [7.8734]
_cell_length_c [5.4345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Li2CuF4]
_chemical_formula_sum '[Li8 Cu4 F16]'
_cell_volume [336.8924]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2065 0.2065 0.2500 1
Cu Cu1 4 0.0000 0.5000 0.4603 1
F F2 16 0.0824 0.2743 0.9508 1
] | 1.049 | 0.056 | 0.3236 | 0.0594 |
MP | Li4V3CrO8 | data_[Li8V6Cr2O16]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1704]
_cell_length_b [7.9100]
_cell_length_c [7.9148]
_cell_angle_alpha [81.9744]
_cell_angle_beta [83.7524]
_cell_angle_gamma [70.9650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4V3CrO8]
_chemical_formula_sum '[Li8 V6 Cr2 O16]'
_cell_volume [302.3081]
_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 0.0003 0.9369 0.1901 1
Li Li1 2 0.0004 0.3134 0.0621 1
Li Li2 2 0.0020 0.1853 0.4390 1
Li Li3 2 0.0023 0.4356 0.6875 1
V V4 2 0.4988 0.2508 0.2498 1
V V5 2 0.4999 0.6250 0.1253 1
V V6 1 0.5000 0.0000 0.0000 1
V V7 1 0.5000 0.5000 0.5000 1
Cr Cr8 2 0.4997 0.8760 0.3760 1
O O9 2 0.2669 0.4669 0.0919 1
O O10 2 0.2704 0.5891 0.7179 1
O O11 2 0.2705 0.8389 0.9680 1
O O12 2 0.2730 0.3368 0.4679 1
O O13 2 0.2732 0.0889 0.2198 1
O O14 2 0.2733 0.7153 0.3442 1
O O15 2 0.2742 0.2123 0.8410 1
O O16 2 0.2743 0.9649 0.5915 1
] | 1.936 | 0.005 | 0.448 | 0.0088 |
MP | Li2Si3NiO8 | data_[Li4Si6Ni2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9357]
_cell_length_b [10.0799]
_cell_length_c [6.7796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Si3NiO8]
_chemical_formula_sum '[Li4 Si6 Ni2 O16]'
_cell_volume [337.2766]
_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 0.0700 0.8533 0.2494 1
Li Li1 2 0.4079 0.1587 0.2639 1
Si Si2 2 0.0515 0.5876 0.4805 1
Si Si3 2 0.4044 0.4058 0.0269 1
Si Si4 2 0.4434 0.1637 0.7741 1
Ni Ni5 2 0.0793 0.8388 0.7482 1
O O6 2 0.0126 0.9322 0.5020 1
O O7 2 0.0192 0.1577 0.3135 1
O O8 2 0.0810 0.4004 0.0006 1
O O9 2 0.1224 0.1608 0.7072 1
O O10 2 0.3742 0.6210 0.4180 1
O O11 2 0.4696 0.8190 0.1688 1
O O12 2 0.4773 0.8350 0.7771 1
O O13 2 0.4883 0.0661 0.9716 1
] | 3.798 | 0.094 | 0.6051 | 0.0886 |
MP | Na6PbO4 | data_[Na48Pb8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [11.2995]
_cell_length_b [11.2995]
_cell_length_c [11.2995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Na6PbO4]
_chemical_formula_sum '[Na48 Pb8 O32]'
_cell_volume [1442.7124]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 24 0.0961 0.3714 0.3714 1
Na Na1 24 0.1169 0.1169 0.3367 1
Pb Pb2 8 0.1270 0.1270 0.8730 1
O O3 24 0.0277 0.2588 0.7412 1
O O4 6 0.0000 0.0000 0.5000 1
O O5 2 0.0000 0.0000 0.0000 1
] | 1.383 | 0.061 | 0.3771 | 0.0635 |
MP | C12SeF10 | data_[C24Se2F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.4610]
_cell_length_b [7.6305]
_cell_length_c [9.6374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [C12SeF10]
_chemical_formula_sum '[C24 Se2 F20]'
_cell_volume [667.3792]
_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
[
C C0 2 0.0065 0.1820 0.7091 1
C C1 2 0.0274 0.3398 0.2080 1
C C2 2 0.0721 0.9502 0.8865 1
C C3 2 0.0892 0.1223 0.8445 1
C C4 2 0.0950 0.5705 0.3826 1
C C5 2 0.1148 0.3981 0.3426 1
Se Se6 2 0.2554 0.2449 0.4702 1
C C7 2 0.3777 0.2008 0.3441 1
C C8 2 0.3998 0.0305 0.3008 1
C C9 2 0.4343 0.6351 0.8304 1
C C10 2 0.4530 0.3369 0.2987 1
C C11 2 0.4547 0.8061 0.7885 1
C C12 2 0.4927 0.9967 0.2143 1
F F13 2 0.0257 0.3474 0.6679 1
F F14 2 0.0379 0.1728 0.1659 1
F F15 2 0.1532 0.8908 0.0163 1
F F16 2 0.1741 0.6344 0.5120 1
F F17 2 0.1869 0.2296 0.9333 1
F F18 2 0.3319 0.8930 0.3428 1
F F19 2 0.3428 0.6035 0.9119 1
F F20 2 0.3827 0.9401 0.8301 1
F F21 2 0.4386 0.5039 0.3398 1
F F22 2 0.4874 0.3318 0.8267 1
] | 2.862 | 0.295 | 0.5371 | 0.2063 |
MP | Na2MgScF7 | data_[Na8Mg4Sc4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3902]
_cell_length_b [10.5954]
_cell_length_c [7.6167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2MgScF7]
_chemical_formula_sum '[Na8 Mg4 Sc4 F28]'
_cell_volume [596.4072]
_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 0.2500 0.2500 0.2500 1
Mg Mg2 4 0.2500 0.2500 0.7500 1
Sc Sc3 4 0.0000 0.0000 0.5000 1
F F4 16 0.2058 0.1175 0.5655 1
F F5 8 0.0000 0.0965 0.2649 1
F F6 4 0.0000 0.2500 0.8295 1
] | 6.297 | 0.0 | 0.7313 | 0.0 |
MP | K6Co2C12O31 | data_[K12Co4C24O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3657]
_cell_length_b [14.6165]
_cell_length_c [15.1695]
_cell_angle_alpha [117.1416]
_cell_angle_beta [97.6838]
_cell_angle_gamma [94.1440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K6Co2C12O31]
_chemical_formula_sum '[K12 Co4 C24 O62]'
_cell_volume [1617.0323]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0741 0.7320 0.0596 1
K K1 2 0.1895 0.6436 0.5623 1
K K2 2 0.3221 0.7860 0.3848 1
K K3 2 0.3712 0.0605 0.0963 1
K K4 2 0.4078 0.1917 0.8659 1
K K5 2 0.4829 0.4926 0.6430 1
Co Co6 2 0.1367 0.1231 0.3002 1
Co Co7 2 0.1890 0.5586 0.8288 1
C C8 2 0.0459 0.9039 0.8725 1
C C9 2 0.1031 0.5300 0.2935 1
C C10 2 0.1259 0.4200 0.2133 1
C C11 2 0.1529 0.9586 0.8276 1
C C12 2 0.1904 0.3317 0.4194 1
C C13 2 0.2350 0.4247 0.9027 1
C C14 2 0.2418 0.0143 0.3931 1
C C15 2 0.2605 0.9519 0.2813 1
C C16 2 0.3238 0.7168 0.8050 1
C C17 2 0.3591 0.2984 0.3960 1
C C18 2 0.3654 0.7497 0.9189 1
C C19 2 0.3769 0.4221 0.8441 1
O O20 2 0.0060 0.6305 0.8536 1
O O21 2 0.0435 0.4490 0.7149 1
O O22 2 0.0708 0.2555 0.3790 1
O O23 2 0.0815 0.9472 0.7411 1
O O24 2 0.0828 0.2282 0.6523 1
O O25 2 0.0969 0.1397 0.1825 1
O O26 2 0.0973 0.9052 0.9538 1
O O27 2 0.1047 0.1604 0.6776 1
O O28 2 0.1448 0.4955 0.9106 1
O O29 2 0.1573 0.1797 0.0233 1
O O30 2 0.1772 0.0979 0.4134 1
O O31 2 0.1792 0.4242 0.4750 1
O O32 2 0.2032 0.6049 0.1581 1
O O33 2 0.2148 0.3608 0.9342 1
O O34 2 0.2149 0.9946 0.2257 1
O O35 2 0.2201 0.5909 0.3608 1
O O36 2 0.2484 0.6216 0.7488 1
O O37 2 0.2568 0.3867 0.2163 1
O O38 2 0.2850 0.9824 0.4543 1
O O39 2 0.2896 0.0092 0.8733 1
O O40 2 0.3108 0.8661 0.2492 1
O O41 2 0.3184 0.2263 0.6153 1
O O42 2 0.3198 0.6779 0.9424 1
O O43 2 0.3399 0.1562 0.6377 1
O O44 2 0.3531 0.1999 0.3396 1
O O45 2 0.3631 0.7768 0.7721 1
O O46 2 0.3702 0.4824 0.8029 1
O O47 2 0.3815 0.8573 0.6169 1
O O48 2 0.4391 0.8373 0.9808 1
O O49 2 0.4797 0.3632 0.8383 1
O O50 2 0.4842 0.3646 0.4334 1
] | 0.374 | 0.711 | 0.1687 | 0.3703 |
MP | VP2PbO8 | data_[V4P8Pb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5709]
_cell_length_b [9.0686]
_cell_length_c [9.2741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [VP2PbO8]
_chemical_formula_sum '[V4 P8 Pb4 O32]'
_cell_volume [636.7336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2208 0.2508 0.9958 1
P P1 4 0.1979 0.4708 0.7228 1
P P2 4 0.1981 0.9700 0.7764 1
Pb Pb3 4 0.0004 0.8163 0.0960 1
O O4 4 0.0001 0.0162 0.7319 1
O O5 4 0.0012 0.2535 0.9667 1
O O6 4 0.1944 0.3485 0.6110 1
O O7 4 0.1944 0.8478 0.8882 1
O O8 4 0.2090 0.0732 0.1348 1
O O9 4 0.2121 0.5748 0.3654 1
O O10 4 0.2137 0.3864 0.1707 1
O O11 4 0.2158 0.8865 0.3307 1
] | 1.791 | 0.0 | 0.4311 | 0.0 |
MP | Co2C2O7 | data_[Co8C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.8974]
_cell_length_b [8.4640]
_cell_length_c [15.9336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co2C2O7]
_chemical_formula_sum '[Co8 C8 O28]'
_cell_volume [660.1896]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.0066 0.3356 0.1379 1
C C1 8 0.0020 0.3334 0.5971 1
O O2 8 0.1203 0.4690 0.9068 1
O O3 8 0.1402 0.2038 0.9027 1
O O4 8 0.2347 0.1714 0.4002 1
O O5 4 0.0000 0.3335 0.2500 1
] | 0.088 | 0.106 | 0.0584 | 0.0971 |
MP | Al2CoO4 | data_[Al16Co8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.1823]
_cell_length_b [8.1823]
_cell_length_c [8.1823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2CoO4]
_chemical_formula_sum '[Al16 Co8 O32]'
_cell_volume [547.7959]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.1250 0.1250 0.6250 1
Co Co1 8 0.0000 0.0000 0.0000 1
O O2 32 0.1105 0.3895 0.1105 1
] | 3.002 | 0.022 | 0.5484 | 0.0285 |
MP | Zr3Sc4N8 | data_[Zr9Sc12N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5317]
_cell_length_b [3.5317]
_cell_length_c [53.1761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr3Sc4N8]
_chemical_formula_sum '[Zr9 Sc12 N24]'
_cell_volume [574.4148]
_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
[
Zr Zr0 6 0.0000 0.0000 0.1149 1
Zr Zr1 3 -0.0000 -0.0000 0.5000 1
Sc Sc2 6 0.0000 0.0000 0.2668 1
Sc Sc3 6 0.0000 0.0000 0.3546 1
N N4 6 0.0000 0.0000 0.0637 1
N N5 6 0.0000 0.0000 0.1878 1
N N6 6 0.0000 0.0000 0.3128 1
N N7 6 0.0000 0.0000 0.4372 1
] | 0.066 | 0.335 | 0.0468 | 0.2255 |
MP | V5(P3O11)2 | data_[V10P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8974]
_cell_length_b [6.6675]
_cell_length_c [10.4652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V5(P3O11)2]
_chemical_formula_sum '[V10 P12 O44]'
_cell_volume [872.8376]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1364 0.2498 0.2880 1
V V1 4 0.3363 0.0117 0.8029 1
V V2 2 0.0000 0.0000 0.0000 1
P P3 4 0.0876 0.7415 0.7756 1
P P4 4 0.2589 0.1092 0.0738 1
P P5 4 0.4177 0.7029 0.5911 1
O O6 4 0.0006 0.2102 0.8605 1
O O7 4 0.0046 0.7094 0.3613 1
O O8 4 0.1484 0.5506 0.8221 1
O O9 4 0.1601 0.5763 0.2683 1
O O10 4 0.1631 0.5289 0.5514 1
O O11 4 0.2486 0.2249 0.6730 1
O O12 4 0.2740 0.1901 0.9402 1
O O13 4 0.3664 0.5027 0.6431 1
O O14 4 0.3721 0.6192 0.1500 1
O O15 4 0.3852 0.6998 0.4411 1
O O16 4 0.4620 0.1804 0.8516 1
] | 0.057 | 0.023 | 0.0417 | 0.0295 |
MP | Na3MgPCO7 | data_[Na6Mg2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3034]
_cell_length_b [6.5848]
_cell_length_c [9.0202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3MgPCO7]
_chemical_formula_sum '[Na6 Mg2 P2 C2 O14]'
_cell_volume [314.9935]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0005 0.5116 0.0046 1
Na Na1 2 0.4531 0.8103 0.1671 1
Na Na2 2 0.4988 0.0144 0.5110 1
Mg Mg3 2 0.0164 0.2557 0.2941 1
P P4 2 0.0222 0.2595 0.6531 1
C C5 2 0.4902 0.2594 0.1529 1
O O6 2 0.0430 0.5653 0.2560 1
O O7 2 0.0736 0.9454 0.2540 1
O O8 2 0.1197 0.7530 0.4988 1
O O9 2 0.2694 0.7503 0.8817 1
O O10 2 0.3092 0.2769 0.6298 1
O O11 2 0.3204 0.2586 0.0478 1
O O12 2 0.4216 0.2649 0.2902 1
] | 4.675 | 0.024 | 0.6563 | 0.0305 |
MP | V2F7 | data_[V8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4621]
_cell_length_b [10.8565]
_cell_length_c [6.9503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [V2F7]
_chemical_formula_sum '[V8 F28]'
_cell_volume [563.0591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.5000 1
V V1 4 0.2500 0.2500 0.7500 1
F F2 16 0.1858 0.3786 0.5609 1
F F3 8 0.0000 0.0515 0.2575 1
F F4 4 0.0000 0.2500 0.8416 1
] | 1.81 | 0.006 | 0.4333 | 0.0101 |
MP | KAl2NiP3(H2O7)2 | data_[K4Al8Ni4P12H16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1874]
_cell_length_b [10.2083]
_cell_length_c [8.7740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KAl2NiP3(H2O7)2]
_chemical_formula_sum '[K4 Al8 Ni4 P12 H16 O56]'
_cell_volume [1123.5532]
_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 0.1348 0.7500 1
Al Al1 8 0.1722 0.4228 0.0732 1
Ni Ni2 4 0.0000 0.2261 0.2500 1
P P3 8 0.2068 0.1251 0.1736 1
P P4 4 0.0000 0.4981 0.2500 1
H H5 8 0.1494 0.2778 0.5414 1
H H6 8 0.1509 0.1305 0.4797 1
O O7 8 0.0633 0.4123 0.8871 1
O O8 8 0.0721 0.4011 0.1932 1
O O9 8 0.0944 0.0976 0.1793 1
O O10 8 0.1043 0.2050 0.4835 1
O O11 8 0.2078 0.4182 0.6662 1
O O12 8 0.2239 0.0487 0.0307 1
O O13 8 0.2316 0.2720 0.1589 1
] | 1.511 | 0.002 | 0.3952 | 0.0042 |
MP | Ca12Be17O29 | data_[Ca48Be68O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [14.0876]
_cell_length_b [14.0876]
_cell_length_c [14.0876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ca12Be17O29]
_chemical_formula_sum '[Ca48 Be68 O116]'
_cell_volume [2795.8163]
_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 0.2934 1
Ca Ca1 24 0.0041 0.2500 0.7500 1
Be Be2 16 0.1378 0.3622 0.8622 1
Be Be3 16 0.1574 0.1574 0.1574 1
Be Be4 16 0.1587 0.1587 0.8413 1
Be Be5 16 0.1741 0.1741 0.3259 1
Be Be6 4 0.0000 0.0000 0.5000 1
O O7 48 0.1136 0.1136 0.2492 1
O O8 48 0.1144 0.2492 0.8856 1
O O9 16 0.0691 0.0691 0.5691 1
O O10 4 0.2500 0.2500 0.2500 1
] | 3.748 | 0.006 | 0.6018 | 0.0101 |
MP | RbHf2Br9 | data_[Rb2Hf4Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.3185]
_cell_length_b [7.0337]
_cell_length_c [13.3737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbHf2Br9]
_chemical_formula_sum '[Rb2 Hf4 Br18]'
_cell_volume [887.6454]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.5000 0.4095 0.2500 1
Hf Hf1 4 0.1763 0.2590 0.8667 1
Br Br2 4 0.0819 0.4067 0.6573 1
Br Br3 4 0.2104 0.1085 0.0450 1
Br Br4 4 0.2948 0.4260 0.4414 1
Br Br5 4 0.3857 0.1128 0.8433 1
Br Br6 2 0.0000 0.0274 0.2500 1
] | 3.139 | 0.0 | 0.559 | 0.0 |
MP | Sn2H10C4N2O9F2 | data_[Sn8H40C16N8O36F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2245]
_cell_length_b [9.8705]
_cell_length_c [12.6723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn2H10C4N2O9F2]
_chemical_formula_sum '[Sn8 H40 C16 N8 O36 F8]'
_cell_volume [1275.1076]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1284 0.6851 0.5056 1
Sn Sn1 4 0.4891 0.1448 0.1097 1
H H2 4 0.0001 0.0168 0.6178 1
H H3 4 0.0027 0.0663 0.2639 1
H H4 4 0.0269 0.6026 0.7719 1
H H5 4 0.1253 0.0393 0.7140 1
H H6 4 0.2563 0.5233 0.9429 1
H H7 4 0.2957 0.0816 0.3427 1
H H8 4 0.3042 0.1098 0.8193 1
H H9 4 0.3550 0.0868 0.7052 1
H H10 4 0.3703 0.1013 0.4646 1
H H11 4 0.4042 0.5355 0.8923 1
C C12 4 0.1734 0.1604 0.1172 1
C C13 4 0.1868 0.1825 0.9961 1
C C14 4 0.2648 0.7456 0.7349 1
C C15 4 0.3795 0.7238 0.1646 1
N N16 4 0.0238 0.0222 0.6984 1
N N17 4 0.3305 0.0313 0.4104 1
O O18 4 0.0606 0.1747 0.1498 1
O O19 4 0.0833 0.2073 0.9373 1
O O20 4 0.1522 0.7192 0.6885 1
O O21 4 0.2763 0.1265 0.1750 1
O O22 4 0.2900 0.7461 0.8340 1
O O23 4 0.2937 0.0525 0.7552 1
O O24 4 0.3006 0.1731 0.9631 1
O O25 4 0.3571 0.7352 0.0656 1
O O26 4 0.4898 0.6910 0.2114 1
F F27 4 0.1128 0.6044 0.9905 1
F F28 4 0.4482 0.1426 0.6024 1
] | 2.519 | 0.046 | 0.5073 | 0.0509 |
MP | P2H24PtC12(IN3)2 | data_[P4H48Pt2C24I4N12]
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
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6261]
_cell_length_b [12.3062]
_cell_length_c [12.6063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H24PtC12(IN3)2]
_chemical_formula_sum '[P4 H48 Pt2 C24 I4 N12]'
_cell_volume [1006.7702]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0723 0.6702 0.4490 1
H H1 4 0.0168 0.0588 0.7735 1
H H2 4 0.0678 0.1863 0.4811 1
H H3 4 0.1073 0.1543 0.2786 1
H H4 4 0.1578 0.6153 0.2943 1
H H5 4 0.2007 0.1614 0.8022 1
H H6 4 0.2154 0.5700 0.0678 1
H H7 4 0.2318 0.5053 0.9470 1
H H8 4 0.2478 0.2233 0.6394 1
H H9 4 0.3511 0.6087 0.8305 1
H H10 4 0.3629 0.7484 0.1382 1
H H11 4 0.4213 0.7480 0.8709 1
H H12 4 0.4483 0.6770 0.5521 1
Pt Pt13 2 0.0000 0.0000 0.0000 1
C C14 4 0.0420 0.1343 0.7364 1
C C15 4 0.0517 0.6759 0.2943 1
C C16 4 0.0850 0.2052 0.5714 1
C C17 4 0.1971 0.5828 0.9762 1
C C18 4 0.3147 0.6837 0.8630 1
C C19 4 0.3326 0.7352 0.5441 1
I I20 4 0.3965 0.0402 0.1488 1
N N21 4 0.0182 0.1123 0.6148 1
N N22 4 0.1022 0.7162 0.7683 1
N N23 4 0.3468 0.6638 0.9870 1
] | 2.107 | 0.226 | 0.4667 | 0.1705 |
MP | Na5InO4 | data_[Na40In8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.6959]
_cell_length_b [10.8953]
_cell_length_c [10.8304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5InO4]
_chemical_formula_sum '[Na40 In8 O32]'
_cell_volume [1262.1158]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0950 0.1473 0.8758 1
Na Na1 8 0.1033 0.6614 0.1191 1
Na Na2 8 0.1319 0.6183 0.8495 1
Na Na3 8 0.1433 0.1034 0.6131 1
Na Na4 8 0.1661 0.6172 0.3936 1
In In5 8 0.1153 0.1221 0.1476 1
O O6 8 0.0006 0.2441 0.0433 1
O O7 8 0.0096 0.5119 0.2528 1
O O8 8 0.2320 0.2430 0.2476 1
O O9 8 0.2376 0.0437 0.0152 1
] | 1.891 | 0.0 | 0.4428 | 0.0 |
MP | CsGaCl4 | data_[Cs4Ga4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9678]
_cell_length_b [7.3329]
_cell_length_c [9.6756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsGaCl4]
_chemical_formula_sum '[Cs4 Ga4 Cl16]'
_cell_volume [849.1154]
_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 0.1804 0.2500 0.1672 1
Ga Ga1 4 0.0698 0.2500 0.6926 1
Cl Cl2 8 0.0813 0.0067 0.8278 1
Cl Cl3 4 0.0910 0.7500 0.4155 1
Cl Cl4 4 0.2142 0.2500 0.5517 1
] | 4.491 | 0.0 | 0.6464 | 0.0 |
MP | CsHS2(O3F)2 | data_[Cs4H4S8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5436]
_cell_length_b [7.8386]
_cell_length_c [9.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsHS2(O3F)2]
_chemical_formula_sum '[Cs4 H4 S8 O24 F8]'
_cell_volume [794.8938]
_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 0.1157 0.7500 1
H H1 4 0.2500 0.2500 0.5000 1
S S2 8 0.1699 0.3458 0.2191 1
O O3 8 0.0754 0.2145 0.1498 1
O O4 8 0.2181 0.6175 0.6246 1
O O5 8 0.2279 0.8372 0.0825 1
F F6 8 0.0986 0.4809 0.7029 1
] | 5.674 | 0.0 | 0.7049 | 0.0 |
MP | Tl2MoO4 | data_[Tl8Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.8432]
_cell_length_b [6.6597]
_cell_length_c [8.2661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Tl2MoO4]
_chemical_formula_sum '[Tl8 Mo4 O16]'
_cell_volume [596.8329]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1593 0.5085 0.8116 1
Tl Tl1 2 0.0000 0.9623 0.5000 1
Tl Tl2 2 0.0000 0.9906 0.0000 1
Mo Mo3 4 0.1596 0.4753 0.3042 1
O O4 4 0.0562 0.2637 0.2931 1
O O5 4 0.0824 0.6790 0.1993 1
O O6 4 0.1902 0.5498 0.5096 1
O O7 4 0.1979 0.9120 0.7942 1
] | 3.463 | 0.0 | 0.5826 | 0.0 |
MP | Li2FeP2O7 | data_[Li8Fe4P8O28]
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 [C2/c]
_cell_length_a [14.6350]
_cell_length_b [5.7003]
_cell_length_c [7.9537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2FeP2O7]
_chemical_formula_sum '[Li8 Fe4 P8 O28]'
_cell_volume [582.4482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2251 0.1752 0.8095 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
P P2 8 0.1128 0.3576 0.3601 1
O O3 8 0.1124 0.2247 0.5289 1
O O4 8 0.1189 0.1858 0.2150 1
O O5 8 0.1935 0.4508 0.9250 1
O O6 4 0.0000 0.4899 0.2500 1
] | 4.103 | 0.035 | 0.624 | 0.0411 |
MP | Ca5(ReO6)2 | data_[Ca90Re36O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.6577]
_cell_length_b [9.6577]
_cell_length_c [55.2197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca5(ReO6)2]
_chemical_formula_sum '[Ca90 Re36 O216]'
_cell_volume [4460.3401]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 36 0.0029 0.2951 0.7158 1
Ca Ca1 36 0.0131 0.6516 0.6875 1
Ca Ca2 12 0.0000 0.0000 0.1040 1
Ca Ca3 6 0.0000 0.0000 0.2500 1
Re Re4 18 0.0000 0.3341 0.2500 1
Re Re5 12 0.0000 0.0000 0.1609 1
Re Re6 6 0.0000 0.0000 0.0000 1
O O7 36 0.0019 0.8102 0.7243 1
O O8 36 0.0072 0.8401 0.5193 1
O O9 36 0.0170 0.4743 0.2739 1
O O10 36 0.0639 0.1876 0.6783 1
O O11 36 0.0702 0.1828 0.3606 1
O O12 36 0.0831 0.5263 0.0839 1
] | 2.128 | 0.0 | 0.4689 | 0.0 |
MP | NaIn(MoO4)2 | data_[Na4In4Mo8O32]
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 [P-1]
_cell_length_a [7.2853]
_cell_length_b [7.2913]
_cell_length_c [15.0639]
_cell_angle_alpha [92.0053]
_cell_angle_beta [92.0178]
_cell_angle_gamma [99.1132]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaIn(MoO4)2]
_chemical_formula_sum '[Na4 In4 Mo8 O32]'
_cell_volume [788.9288]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0370 0.6952 0.6201 1
Na Na1 2 0.4816 0.3177 0.1264 1
In In2 2 0.1862 0.2790 0.9136 1
In In3 2 0.3236 0.6933 0.3894 1
Mo Mo4 2 0.0483 0.7535 0.8857 1
Mo Mo5 2 0.1570 0.2323 0.6507 1
Mo Mo6 2 0.3350 0.7692 0.1390 1
Mo Mo7 2 0.4714 0.2370 0.3826 1
O O8 2 0.0158 0.2403 0.2262 1
O O9 2 0.0212 0.6346 0.3903 1
O O10 2 0.0934 0.0045 0.6108 1
O O11 2 0.1116 0.7278 0.0792 1
O O12 2 0.1726 0.3054 0.0582 1
O O13 2 0.1733 0.9800 0.9206 1
O O14 2 0.1738 0.2429 0.7704 1
O O15 2 0.2024 0.5797 0.8974 1
O O16 2 0.2959 0.3867 0.3982 1
O O17 2 0.3163 0.6607 0.2449 1
O O18 2 0.3408 0.7186 0.5322 1
O O19 2 0.3617 0.9964 0.3819 1
O O20 2 0.3811 0.3199 0.6086 1
O O21 2 0.3971 0.0074 0.1566 1
O O22 2 0.4178 0.7130 0.7170 1
O O23 2 0.4877 0.3248 0.9252 1
] | 3.626 | 0.005 | 0.5938 | 0.0088 |
MP | Na(SiO2)6 | data_[Na16Si96O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [18.6975]
_cell_length_b [18.6975]
_cell_length_c [18.6975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Na(SiO2)6]
_chemical_formula_sum '[Na16 Si96 O192]'
_cell_volume [6536.5945]
_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 16 0.1275 0.1275 0.1275 1
Si Si1 96 0.0841 0.2024 0.3206 1
O O2 48 0.0000 0.1852 0.3315 1
O O3 48 0.0983 0.2456 0.2456 1
O O4 48 0.1115 0.2500 0.3885 1
O O5 48 0.1271 0.1271 0.3165 1
] | 0.069 | 0.11 | 0.0484 | 0.0999 |
MP | MnP2O7 | data_[Mn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9761]
_cell_length_b [6.6248]
_cell_length_c [8.1541]
_cell_angle_alpha [68.5256]
_cell_angle_beta [88.3815]
_cell_angle_gamma [88.4013]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnP2O7]
_chemical_formula_sum '[Mn2 P4 O14]'
_cell_volume [249.9986]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.2409 0.2120 0.7327 1
P P1 2 0.2436 0.1037 0.1650 1
P P2 2 0.2769 0.4562 0.3144 1
O O3 2 0.0493 0.9512 0.7740 1
O O4 2 0.0853 0.6496 0.2339 1
O O5 2 0.1763 0.2878 0.4888 1
O O6 2 0.2861 0.3384 0.1735 1
O O7 2 0.3034 0.1362 0.9738 1
O O8 2 0.4328 0.4749 0.6805 1
O O9 2 0.4431 0.9435 0.2910 1
] | 1.584 | 0.008 | 0.405 | 0.0128 |
MP | ScNb(NiSn)2 | data_[Sc3Nb3Ni6Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2823]
_cell_length_b [4.2823]
_cell_length_c [21.0881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScNb(NiSn)2]
_chemical_formula_sum '[Sc3 Nb3 Ni6 Sn6]'
_cell_volume [334.9049]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 3 0.0000 0.0000 0.0007 1
Nb Nb1 3 0.0000 0.0000 0.4986 1
Ni Ni2 3 0.0000 0.0000 0.3790 1
Ni Ni3 3 0.0000 0.0000 0.8714 1
Sn Sn4 3 0.0000 0.0000 0.2500 1
Sn Sn5 3 0.0000 0.0000 0.7504 1
] | 0.425 | 0.0 | 0.184 | 0.0 |
MP | Na2VF5 | data_[Na8V4F20]
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 [P2_1/c]
_cell_length_a [7.5696]
_cell_length_b [5.3955]
_cell_length_c [11.1010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2VF5]
_chemical_formula_sum '[Na8 V4 F20]'
_cell_volume [431.8542]
_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 0.1478 0.0090 0.3671 1
Na Na1 4 0.3467 0.5596 0.1828 1
V V2 2 0.0000 0.0000 0.0000 1
V V3 2 0.5000 0.0000 0.0000 1
F F4 4 0.0494 0.6518 0.6679 1
F F5 4 0.1091 0.1894 0.5742 1
F F6 4 0.2508 0.6520 0.5027 1
F F7 4 0.3788 0.2236 0.8624 1
F F8 4 0.4895 0.7496 0.3716 1
] | 2.455 | 0.0 | 0.5014 | 0.0 |
MP | Na7Y2P7O24 | data_[Na14Y4P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [16.4307]
_cell_length_b [5.4598]
_cell_length_c [12.4398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na7Y2P7O24]
_chemical_formula_sum '[Na14 Y4 P14 O48]'
_cell_volume [1105.4914]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0640 0.2993 0.5168 1
Na Na1 4 0.1370 0.1635 0.8897 1
Na Na2 4 0.4058 0.1463 0.0376 1
Na Na3 2 0.5000 0.2830 0.7500 1
Y Y4 4 0.2747 0.3486 0.6871 1
P P5 4 0.1304 0.1367 0.1570 1
P P6 4 0.2786 0.3724 0.4458 1
P P7 4 0.3902 0.1571 0.3049 1
P P8 2 0.0000 0.4167 0.2500 1
O O9 4 0.0159 0.4458 0.8558 1
O O10 4 0.0736 0.1215 0.0505 1
O O11 4 0.0764 0.2292 0.2522 1
O O12 4 0.1622 0.1104 0.7047 1
O O13 4 0.1990 0.3220 0.1529 1
O O14 4 0.2093 0.2520 0.4983 1
O O15 4 0.2520 0.4217 0.8654 1
O O16 4 0.3151 0.1467 0.3807 1
O O17 4 0.3457 0.4533 0.5382 1
O O18 4 0.3624 0.0225 0.7107 1
O O19 4 0.3936 0.4224 0.2652 1
O O20 4 0.4651 0.0593 0.3768 1
] | 5.063 | 0.003 | 0.6763 | 0.0058 |
MP | MgTe | data_[Mg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5126]
_cell_length_b [6.5126]
_cell_length_c [6.5126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgTe]
_chemical_formula_sum '[Mg4 Te4]'
_cell_volume [276.2267]
_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
Te Te1 4 0.2500 0.2500 0.2500 1
] | 2.319 | 0.0 | 0.4883 | 0.0 |
MP | Sn4Ge(H3C)12 | data_[Sn8Ge2H72C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7527]
_cell_length_b [10.5876]
_cell_length_c [15.4379]
_cell_angle_alpha [90.0121]
_cell_angle_beta [90.5994]
_cell_angle_gamma [111.7287]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn4Ge(H3C)12]
_chemical_formula_sum '[Sn8 Ge2 H72 C24]'
_cell_volume [1480.7166]
_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
[
Sn Sn0 2 0.0282 0.9161 0.7106 1
Sn Sn1 2 0.2328 0.5155 0.2486 1
Sn Sn2 2 0.3218 0.2040 0.0930 1
Sn Sn3 2 0.4365 0.2441 0.3670 1
Ge Ge4 2 0.2408 0.2637 0.2490 1
H H5 2 0.0127 0.8778 0.5341 1
H H6 2 0.0127 0.1530 0.7735 1
H H7 2 0.0308 0.5329 0.8367 1
H H8 2 0.0384 0.8630 0.3388 1
H H9 2 0.0508 0.4941 0.3871 1
H H10 2 0.0661 0.1550 0.9993 1
H H11 2 0.0821 0.6427 0.1534 1
H H12 2 0.0957 0.7697 0.5819 1
H H13 2 0.1150 0.5199 0.0860 1
H H14 2 0.1519 0.1944 0.6928 1
H H15 2 0.1603 0.6692 0.3705 1
H H16 2 0.1654 0.9319 0.8686 1
H H17 2 0.1844 0.3288 0.9852 1
H H18 2 0.1981 0.8061 0.8040 1
H H19 2 0.2005 0.9248 0.1015 1
H H20 2 0.2027 0.9461 0.5666 1
H H21 2 0.2176 0.1980 0.9261 1
H H22 2 0.2385 0.5617 0.4243 1
H H23 2 0.2633 0.6261 0.6081 1
H H24 2 0.2743 0.2095 0.5156 1
H H25 2 0.3031 0.9827 0.7867 1
H H26 2 0.3044 0.6355 0.7217 1
H H27 2 0.3252 0.9667 0.3840 1
H H28 2 0.3361 0.5104 0.6559 1
H H29 2 0.3468 0.9731 0.0249 1
H H30 2 0.3763 0.6800 0.8895 1
H H31 2 0.3822 0.3862 0.5033 1
H H32 2 0.3882 0.9823 0.1383 1
H H33 2 0.4235 0.6956 0.0020 1
H H34 2 0.4410 0.5600 0.9395 1
H H35 2 0.4461 0.7698 0.2239 1
H H36 2 0.4656 0.0124 0.3036 1
H H37 2 0.4658 0.2733 0.5442 1
H H38 2 0.4715 0.3371 0.7258 1
H H39 2 0.4846 0.9707 0.5841 1
H H40 2 0.4893 0.6486 0.1604 1
C C41 2 0.0397 0.1255 0.7095 1
C C42 2 0.0814 0.5390 0.1508 1
C C43 2 0.0927 0.8722 0.5826 1
C C44 2 0.1621 0.5661 0.3729 1
C C45 2 0.1802 0.2240 0.9881 1
C C46 2 0.1941 0.9081 0.8038 1
C C47 2 0.3131 0.9956 0.0891 1
C C48 2 0.3395 0.6149 0.6577 1
C C49 2 0.3833 0.2832 0.4985 1
C C50 2 0.4359 0.0381 0.3677 1
C C51 2 0.4507 0.6677 0.2236 1
C C52 2 0.4523 0.6668 0.9382 1
] | 3.36 | 0.123 | 0.5753 | 0.1087 |
MP | LiSnPO4 | data_[Li8Sn8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pna2_1]
_cell_length_a [8.2878]
_cell_length_b [18.7225]
_cell_length_c [5.0133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiSnPO4]
_chemical_formula_sum '[Li8 Sn8 P8 O32]'
_cell_volume [777.9100]
_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 0.0112 0.9439 0.9471 1
Li Li1 4 0.1743 0.3461 0.4383 1
Sn Sn2 4 0.0614 0.7761 0.4671 1
Sn Sn3 4 0.1593 0.5551 0.5402 1
P P4 4 0.2075 0.6786 0.9441 1
P P5 4 0.2354 0.9290 0.4430 1
O O6 4 0.0551 0.6417 0.8144 1
O O7 4 0.0973 0.9697 0.3056 1
O O8 4 0.1020 0.4707 0.8762 1
O O9 4 0.1448 0.1325 0.3858 1
O O10 4 0.1798 0.6881 0.2493 1
O O11 4 0.2134 0.9225 0.7461 1
O O12 4 0.2220 0.7550 0.8141 1
O O13 4 0.2471 0.3518 0.8198 1
] | 3.501 | 0.006 | 0.5853 | 0.0101 |
MP | Li5(FeO2)4 | data_[Li15Fe12O24]
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 [R3m]
_cell_length_a [6.0639]
_cell_length_b [6.0639]
_cell_length_c [14.8930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li5(FeO2)4]
_chemical_formula_sum '[Li15 Fe12 O24]'
_cell_volume [474.2664]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0586 0.5293 0.4948 1
Li Li1 3 0.0000 0.0000 0.1247 1
Li Li2 3 0.0000 0.0000 0.4914 1
Fe Fe3 9 0.0002 0.5001 0.9904 1
Fe Fe4 3 0.0000 0.0000 0.9777 1
O O5 9 0.0149 0.5074 0.2447 1
O O6 9 0.1679 0.3358 0.0658 1
O O7 3 0.0000 0.0000 0.2483 1
O O8 3 0.0000 0.0000 0.7343 1
] | 1.158 | 0.078 | 0.3422 | 0.0768 |
MP | NaCu5C6 | data_[Na4Cu20C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3740]
_cell_length_b [10.8806]
_cell_length_c [7.2122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaCu5C6]
_chemical_formula_sum '[Na4 Cu20 C24]'
_cell_volume [578.6660]
_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 0.0598 0.7500 0.3213 1
Cu Cu1 8 0.0521 0.0389 0.1831 1
Cu Cu2 8 0.1952 0.0518 0.4910 1
Cu Cu3 4 0.0987 0.2500 0.0737 1
C C4 8 0.0854 0.1909 0.3537 1
C C5 8 0.1389 0.1059 0.9173 1
C C6 8 0.1964 0.0620 0.7601 1
] | 1.811 | 0.561 | 0.4335 | 0.3188 |
MP | Sm2V2O7 | data_[Sm16V16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2532]
_cell_length_b [10.2532]
_cell_length_c [10.2532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sm2V2O7]
_chemical_formula_sum '[Sm16 V16 O56]'
_cell_volume [1077.9052]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 16 0.1250 0.1250 0.6250 1
V V1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2031 1
O O3 8 0.0000 0.0000 0.5000 1
] | 0.96 | 0.113 | 0.3075 | 0.1019 |
MP | Li3U7(AsO7)5 | data_[Li3U7As5O35]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [7.3262]
_cell_length_b [7.3908]
_cell_length_c [14.8891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Li3U7(AsO7)5]
_chemical_formula_sum '[Li3 U7 As5 O35]'
_cell_volume [806.1963]
_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 0.0000 0.0000 0.3024 1
Li Li1 1 0.0000 0.5000 0.8592 1
Li Li2 1 0.5000 0.0000 0.1342 1
U U3 1 0.0000 0.0000 0.0025 1
U U4 1 0.0000 0.5000 0.2817 1
U U5 1 0.0000 0.5000 0.5671 1
U U6 1 0.5000 0.0000 0.4305 1
U U7 1 0.5000 0.0000 0.7193 1
U U8 1 0.5000 0.5000 0.1427 1
U U9 1 0.5000 0.5000 0.8565 1
As As10 1 0.0000 0.0000 0.5009 1
As As11 1 0.0000 0.5000 0.0580 1
As As12 1 0.5000 0.0000 0.9423 1
As As13 1 0.5000 0.5000 0.3697 1
As As14 1 0.5000 0.5000 0.6318 1
O O15 2 0.0000 0.1943 0.5636 1
O O16 2 0.0000 0.2542 0.2813 1
O O17 2 0.0000 0.3155 0.9894 1
O O18 2 0.1743 0.5000 0.1366 1
O O19 2 0.1858 0.0000 0.4278 1
O O20 2 0.2519 0.5000 0.8519 1
O O21 2 0.2562 0.0000 0.7179 1
O O22 2 0.3056 0.5000 0.5682 1
O O23 2 0.3163 0.0000 0.0135 1
O O24 2 0.3204 0.5000 0.2940 1
O O25 2 0.5000 0.1758 0.8663 1
O O26 2 0.5000 0.2530 0.1491 1
O O27 2 0.5000 0.3047 0.4305 1
O O28 2 0.5000 0.3232 0.7075 1
O O29 1 0.0000 0.0000 0.1248 1
O O30 1 0.0000 0.0000 0.8821 1
O O31 1 0.0000 0.5000 0.4366 1
O O32 1 0.0000 0.5000 0.6892 1
O O33 1 0.5000 0.0000 0.3082 1
O O34 1 0.5000 0.0000 0.5574 1
O O35 1 0.5000 0.5000 0.0008 1
] | 1.788 | 0.003 | 0.4307 | 0.0058 |
MP | Ce8Nd2O19 | data_[Ce8Nd2O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.8811]
_cell_length_b [3.8811]
_cell_length_c [27.5630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ce8Nd2O19]
_chemical_formula_sum '[Ce8 Nd2 O19]'
_cell_volume [415.1848]
_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
[
Ce Ce0 2 0.0000 0.5000 0.2511 1
Ce Ce1 2 0.0000 0.5000 0.4503 1
Ce Ce2 2 0.0000 0.5000 0.6494 1
Ce Ce3 2 0.0000 0.5000 0.8476 1
Nd Nd4 2 0.0000 0.5000 0.0568 1
O O5 2 0.0000 0.0000 0.1074 1
O O6 2 0.0000 0.0000 0.2034 1
O O7 2 0.0000 0.0000 0.3010 1
O O8 2 0.0000 0.0000 0.4002 1
O O9 2 0.5000 0.5000 0.0978 1
O O10 2 0.5000 0.5000 0.2000 1
O O11 2 0.5000 0.5000 0.3003 1
O O12 2 0.5000 0.5000 0.4006 1
O O13 1 0.0000 0.0000 0.0000 1
O O14 1 0.0000 0.0000 0.5000 1
O O15 1 0.5000 0.5000 0.5000 1
] | 1.925 | 0.028 | 0.4467 | 0.0345 |
MP | ZnGeO3 | data_[Zn6Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0454]
_cell_length_b [5.0454]
_cell_length_c [14.0826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnGeO3]
_chemical_formula_sum '[Zn6 Ge6 O18]'
_cell_volume [310.4564]
_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
[
Zn Zn0 6 0.0000 0.0000 0.3684 1
Ge Ge1 6 0.0000 0.0000 0.1563 1
O O2 18 0.0153 0.6379 0.4238 1
] | 2.12 | 0.059 | 0.4681 | 0.0618 |
MP | Li9V12Te7O48 | data_[Li9V12Te7O48]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4098]
_cell_length_b [10.5890]
_cell_length_c [18.1899]
_cell_angle_alpha [91.0616]
_cell_angle_beta [90.6550]
_cell_angle_gamma [91.0169]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9V12Te7O48]
_chemical_formula_sum '[Li9 V12 Te7 O48]'
_cell_volume [1041.5826]
_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 0.2150 0.7441 0.2972 1
Li Li1 1 0.2536 0.4235 0.9541 1
Li Li2 1 0.2543 0.5792 0.4658 1
Li Li3 1 0.2721 0.2750 0.7892 1
Li Li4 1 0.4227 0.7521 0.7566 1
Li Li5 1 0.5771 0.2479 0.2418 1
Li Li6 1 0.7259 0.7332 0.2167 1
Li Li7 1 0.7535 0.0714 0.5407 1
Li Li8 1 0.7844 0.2445 0.7031 1
V V9 1 0.2210 0.0311 0.6556 1
V V10 1 0.2398 0.4765 0.6561 1
V V11 1 0.2403 0.5174 0.1583 1
V V12 1 0.2607 0.2485 0.4443 1
V V13 1 0.2680 0.7405 0.9388 1
V V14 1 0.2687 0.9719 0.1618 1
V V15 1 0.7006 0.0397 0.8379 1
V V16 1 0.7252 0.4683 0.8422 1
V V17 1 0.7315 0.7474 0.5598 1
V V18 1 0.7492 0.9707 0.3420 1
V V19 1 0.7873 0.5320 0.3487 1
V V20 1 0.8374 0.2726 0.0622 1
Te Te21 1 0.0736 0.2531 0.2625 1
Te Te22 1 0.2356 0.0926 0.9592 1
Te Te23 1 0.2706 0.9316 0.4746 1
Te Te24 1 0.7272 0.4339 0.5276 1
Te Te25 1 0.7420 0.9379 0.0391 1
Te Te26 1 0.7502 0.5555 0.0249 1
Te Te27 1 0.9253 0.7455 0.7451 1
O O28 1 0.0094 0.7458 0.9910 1
O O29 1 0.0221 0.8970 0.3602 1
O O30 1 0.0507 0.4554 0.0772 1
O O31 1 0.0540 0.6096 0.3712 1
O O32 1 0.0677 0.6180 0.2066 1
O O33 1 0.0774 0.0201 0.0848 1
O O34 1 0.0820 0.3758 0.4639 1
O O35 1 0.0849 0.2513 0.9839 1
O O36 1 0.0899 0.8738 0.2077 1
O O37 1 0.0973 0.1070 0.4658 1
O O38 1 0.1685 0.6252 0.7047 1
O O39 1 0.1694 0.8819 0.6990 1
O O40 1 0.1978 0.7432 0.8466 1
O O41 1 0.3160 0.3833 0.2128 1
O O42 1 0.3188 0.2521 0.3473 1
O O43 1 0.3405 0.1090 0.2099 1
O O44 1 0.4017 0.1241 0.7101 1
O O45 1 0.4031 0.9983 0.5691 1
O O46 1 0.4107 0.1265 0.8681 1
O O47 1 0.4162 0.5043 0.5707 1
O O48 1 0.4176 0.3861 0.7068 1
O O49 1 0.4378 0.6038 0.9637 1
O O50 1 0.4485 0.8800 0.9635 1
O O51 1 0.4523 0.3966 0.8614 1
O O52 1 0.4622 0.7506 0.5065 1
O O53 1 0.5075 0.5956 0.1341 1
O O54 1 0.5320 0.2531 0.4961 1
O O55 1 0.5509 0.8945 0.1260 1
O O56 1 0.5753 0.9966 0.4294 1
O O57 1 0.5753 0.8791 0.2851 1
O O58 1 0.5976 0.3851 0.0286 1
O O59 1 0.6032 0.4942 0.4319 1
O O60 1 0.6049 0.6225 0.2987 1
O O61 1 0.6316 0.1130 0.0352 1
O O62 1 0.6381 0.8970 0.7981 1
O O63 1 0.6819 0.7403 0.6575 1
O O64 1 0.6848 0.6137 0.7914 1
O O65 1 0.8033 0.1224 0.3028 1
O O66 1 0.8223 0.2522 0.1542 1
O O67 1 0.8400 0.3828 0.2987 1
O O68 1 0.8814 0.1225 0.7844 1
O O69 1 0.9004 0.5027 0.9300 1
O O70 1 0.9043 0.6104 0.5352 1
O O71 1 0.9072 0.3715 0.7944 1
O O72 1 0.9076 0.8768 0.5416 1
O O73 1 0.9114 0.0146 0.9180 1
O O74 1 0.9591 0.1075 0.6320 1
O O75 1 0.9704 0.3957 0.6382 1
] | 1.759 | 0.062 | 0.4272 | 0.0643 |
MP | S | data_[S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1693]
_cell_length_b [7.8177]
_cell_length_c [17.3630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S]
_chemical_formula_sum '[S36]'
_cell_volume [1185.6075]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0549 0.7494 0.4391 1
S S1 4 0.1637 0.5285 0.4479 1
S S2 4 0.1661 0.0384 0.3525 1
S S3 4 0.2019 0.5482 0.9780 1
S S4 4 0.2436 0.7339 0.2541 1
S S5 4 0.2855 0.0730 0.0879 1
S S6 4 0.3326 0.5536 0.8461 1
S S7 4 0.3551 0.5186 0.3396 1
S S8 4 0.4908 0.5564 0.6819 1
] | 2.419 | 0.013 | 0.498 | 0.0188 |
MP | BaFe2(PO4)2 | data_[Ba2Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9438]
_cell_length_b [4.9463]
_cell_length_c [16.1916]
_cell_angle_alpha [81.4869]
_cell_angle_beta [81.7283]
_cell_angle_gamma [60.0247]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaFe2(PO4)2]
_chemical_formula_sum '[Ba2 Fe4 P4 O16]'
_cell_volume [338.0755]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2438 0.2601 0.2500 1
Fe Fe1 2 0.1550 0.1720 0.5049 1
Fe Fe2 2 0.3289 0.3341 0.9949 1
P P3 2 0.0425 0.0302 0.8882 1
P P4 2 0.4643 0.4562 0.6118 1
O O5 2 0.0215 0.3264 0.9198 1
O O6 2 0.0736 0.0592 0.7924 1
O O7 2 0.1672 0.7619 0.5800 1
O O8 2 0.2313 0.5205 0.4196 1
O O9 2 0.2610 0.9940 0.0796 1
O O10 2 0.3375 0.7274 0.9211 1
O O11 2 0.4348 0.4204 0.7075 1
O O12 2 0.4874 0.1634 0.5780 1
] | 3.605 | 0.0 | 0.5924 | 0.0 |
MP | MnVO4 | data_[Mn4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8232]
_cell_length_b [5.9743]
_cell_length_c [8.4471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MnVO4]
_chemical_formula_sum '[Mn4 V4 O16]'
_cell_volume [293.8652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
V V1 4 0.0000 0.2500 0.1180 1
O O2 8 0.0000 0.0262 0.2356 1
O O3 8 0.2242 0.2500 0.4953 1
] | 1.686 | 0.083 | 0.4181 | 0.0805 |
MP | LiBi2P3O11 | data_[Li4Bi8P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.6175]
_cell_length_b [9.4809]
_cell_length_c [9.6348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiBi2P3O11]
_chemical_formula_sum '[Li4 Bi8 P12 O44]'
_cell_volume [1008.8429]
_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 0.2477 0.2662 0.7313 1
Bi Bi1 4 0.1117 0.7680 0.8055 1
Bi Bi2 4 0.1121 0.2327 0.3032 1
P P3 4 0.1147 0.4387 0.9813 1
P P4 4 0.1159 0.5611 0.4853 1
P P5 2 0.0000 0.0523 0.5000 1
P P6 2 0.0000 0.9491 0.0000 1
O O7 4 0.0419 0.0370 0.1508 1
O O8 4 0.0431 0.9646 0.6506 1
O O9 4 0.0714 0.3515 0.8284 1
O O10 4 0.0753 0.6455 0.3318 1
O O11 4 0.1091 0.1521 0.5262 1
O O12 4 0.1102 0.8504 0.0300 1
O O13 4 0.1830 0.5707 0.9835 1
O O14 4 0.1861 0.4267 0.4957 1
O O15 4 0.1862 0.6572 0.6321 1
O O16 4 0.1875 0.3437 0.1287 1
O O17 2 0.0000 0.4915 0.0000 1
O O18 2 0.0000 0.5077 0.5000 1
] | 3.55 | 0.079 | 0.5886 | 0.0775 |
MP | Ga3NO3 | data_[Ga24N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3343]
_cell_length_b [5.9174]
_cell_length_c [10.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga3NO3]
_chemical_formula_sum '[Ga24 N8 O24]'
_cell_volume [595.9674]
_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
[
Ga Ga0 4 0.0514 0.5000 0.6964 1
Ga Ga1 4 0.0608 0.0000 0.1914 1
Ga Ga2 4 0.2493 0.5000 0.2562 1
Ga Ga3 4 0.2500 0.2500 0.0000 1
Ga Ga4 4 0.2500 0.2500 0.5000 1
Ga Ga5 2 0.0000 0.0000 0.5000 1
Ga Ga6 2 0.0000 0.5000 0.0000 1
N N7 4 0.1306 0.5000 0.8974 1
N N8 4 0.1473 0.5000 0.3847 1
O O9 8 0.1213 0.2375 0.6231 1
O O10 8 0.1297 0.2560 0.1268 1
O O11 4 0.1243 0.0000 0.3843 1
O O12 4 0.1344 0.0000 0.8701 1
] | 1.725 | 0.059 | 0.423 | 0.0618 |
MP | NaLaTa2O7 | data_[Na2La2Ta4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9255]
_cell_length_b [3.9255]
_cell_length_c [21.7219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NaLaTa2O7]
_chemical_formula_sum '[Na2 La2 Ta4 O14]'
_cell_volume [334.7280]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.7500 1
La La1 2 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.0000 0.3958 1
O O3 4 0.0000 0.0000 0.3125 1
O O4 4 0.0000 0.5000 0.0847 1
O O5 4 0.0000 0.5000 0.5850 1
O O6 2 0.0000 0.0000 0.5000 1
] | 2.336 | 0.049 | 0.49 | 0.0535 |
MP | Y3TlS6 | data_[Y6Tl2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [11.1590]
_cell_length_b [19.3946]
_cell_length_c [52.5924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Y3TlS6]
_chemical_formula_sum '[Y6 Tl2 S12]'
_cell_volume [11382.2492]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2500 0.2500 0.0000 1
Y Y1 2 0.0000 0.0000 0.5000 1
Tl Tl2 2 0.0000 0.0000 0.0000 1
S S3 8 0.1388 0.1417 0.0000 1
S S4 4 0.0000 0.0000 0.2310 1
] | 0.001 | 2.817 | 0.0017 | 0.7693 |
MP | Fe2Mo4O7 | data_[Fe8Mo16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.1723]
_cell_length_b [6.3710]
_cell_length_c [6.2474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe2Mo4O7]
_chemical_formula_sum '[Fe8 Mo16 O28]'
_cell_volume [680.2162]
_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 2 0.0009 0.0000 0.4919 1
Fe Fe1 2 0.0016 0.0000 0.9981 1
Fe Fe2 2 0.0541 0.5000 0.2988 1
Fe Fe3 2 0.4457 0.0000 0.6907 1
Mo Mo4 4 0.1326 0.2519 0.8794 1
Mo Mo5 4 0.3701 0.2495 0.1153 1
Mo Mo6 2 0.2496 0.0000 0.2696 1
Mo Mo7 2 0.2509 0.0000 0.7521 1
Mo Mo8 2 0.2515 0.5000 0.7534 1
Mo Mo9 2 0.2520 0.5000 0.2795 1
O O10 4 0.0068 0.2400 0.7477 1
O O11 4 0.2538 0.2457 0.5176 1
O O12 4 0.4926 0.2688 0.2351 1
O O13 2 0.1269 0.5000 0.6369 1
O O14 2 0.1278 0.0000 0.6506 1
O O15 2 0.1290 0.5000 0.1090 1
O O16 2 0.1304 0.0000 0.1012 1
O O17 2 0.3732 0.5000 0.3433 1
O O18 2 0.3750 0.5000 0.8970 1
O O19 2 0.3755 0.0000 0.3695 1
O O20 2 0.3776 0.0000 0.8763 1
] | 0.443 | 0.402 | 0.1892 | 0.2556 |
MP | LiZnP | data_[Li4Zn4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7317]
_cell_length_b [5.7317]
_cell_length_c [5.7317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiZnP]
_chemical_formula_sum '[Li4 Zn4 P4]'
_cell_volume [188.2998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.2500 0.2500 0.7500 1
P P2 4 0.0000 0.0000 0.5000 1
] | 0.0 | 0.133 | 0.0 | 0.1153 |
MP | Ca(HoSe2)2 | data_[Ca1Ho2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0231]
_cell_length_b [4.1375]
_cell_length_c [7.2450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca(HoSe2)2]
_chemical_formula_sum '[Ca1 Ho2 Se4]'
_cell_volume [200.2819]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.5000 0.5000 1
Ho Ho1 1 0.0000 0.0000 0.0000 1
Ho Ho2 1 0.5000 0.5000 0.0000 1
Se Se3 2 0.2414 0.5000 0.2305 1
Se Se4 2 0.2584 0.0000 0.7601 1
] | 1.143 | 0.012 | 0.3397 | 0.0176 |
MP | Er2ZnS4 | data_[Er8Zn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4469]
_cell_length_b [7.8543]
_cell_length_c [6.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er2ZnS4]
_chemical_formula_sum '[Er8 Zn4 S16]'
_cell_volume [666.4871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.0000 1
Er Er1 4 0.2330 0.2500 0.5046 1
Zn Zn2 4 0.0916 0.7500 0.5853 1
S S3 8 0.1684 0.5139 0.7555 1
S S4 4 0.0702 0.2500 0.2549 1
S S5 4 0.0911 0.7500 0.2210 1
] | 2.385 | 0.004 | 0.4947 | 0.0073 |
MP | Na5CaAl5Fe(SiO3)12 | data_[Na10Ca2Al10Fe2Si24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.6063]
_cell_length_b [8.7201]
_cell_length_c [15.8926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na5CaAl5Fe(SiO3)12]
_chemical_formula_sum '[Na10 Ca2 Al10 Fe2 Si24 O72]'
_cell_volume [1271.4540]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0006 0.3006 0.3334 1
Na Na1 4 0.0011 0.6973 0.8346 1
Na Na2 2 0.0000 0.3028 0.0000 1
Ca Ca3 2 0.0000 0.6985 0.5000 1
Al Al4 4 0.0006 0.0966 0.8349 1
Al Al5 4 0.0024 0.9076 0.6706 1
Al Al6 2 0.0000 0.9033 0.0000 1
Fe Fe7 2 0.0000 0.1041 0.5000 1
Si Si8 4 0.2085 0.4061 0.1740 1
Si Si9 4 0.2090 0.5951 0.3369 1
Si Si10 4 0.2111 0.5935 0.0085 1
Si Si11 4 0.2113 0.4058 0.8426 1
Si Si12 4 0.2120 0.5906 0.6765 1
Si Si13 4 0.2160 0.4100 0.5073 1
O O14 4 0.1063 0.9136 0.4526 1
O O15 4 0.1090 0.9245 0.1248 1
O O16 4 0.1091 0.0752 0.2903 1
O O17 4 0.1093 0.0752 0.9590 1
O O18 4 0.1116 0.9231 0.7940 1
O O19 4 0.1153 0.0748 0.6389 1
O O20 4 0.1338 0.7558 0.6502 1
O O21 4 0.1341 0.7614 0.3121 1
O O22 4 0.1377 0.7606 0.9853 1
O O23 4 0.1378 0.2390 0.8201 1
O O24 4 0.1379 0.2379 0.1507 1
O O25 4 0.1412 0.4850 0.2482 1
O O26 4 0.1478 0.5093 0.0826 1
O O27 4 0.1486 0.4918 0.5820 1
O O28 4 0.1488 0.5067 0.7498 1
O O29 4 0.1490 0.4914 0.9165 1
O O30 4 0.1522 0.2445 0.4769 1
O O31 4 0.1531 0.5228 0.4188 1
] | 3.258 | 0.035 | 0.5679 | 0.0411 |
MP | LiFeF3 | data_[Li12Fe12F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6356]
_cell_length_b [8.6356]
_cell_length_c [10.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li12 Fe12 F36]'
_cell_volume [684.4718]
_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 9 0.0860 0.4139 0.2946 1
Li Li1 3 0.0000 0.0000 0.1203 1
Fe Fe2 9 0.1082 0.7169 0.0514 1
Fe Fe3 3 0.0000 0.0000 0.8369 1
F F4 9 0.0242 0.8323 0.7075 1
F F5 9 0.0370 0.2191 0.4500 1
F F6 9 0.0440 0.2011 0.9686 1
F F7 9 0.0565 0.8342 0.2106 1
] | 3.417 | 0.036 | 0.5794 | 0.042 |
MP | Li5Ga(GeO4)2 | data_[Li10Ga2Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1260]
_cell_length_b [10.8719]
_cell_length_c [6.4658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li5Ga(GeO4)2]
_chemical_formula_sum '[Li10 Ga2 Ge4 O16]'
_cell_volume [360.3391]
_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 0.0528 0.5843 0.0052 1
Li Li1 2 0.0719 0.3311 0.7547 1
Li Li2 2 0.4327 0.6646 0.2545 1
Li Li3 2 0.4373 0.6600 0.7476 1
Li Li4 2 0.4666 0.4205 0.5129 1
Ga Ga5 2 0.0723 0.3351 0.2523 1
Ge Ge6 2 0.0802 0.0898 0.5139 1
Ge Ge7 2 0.4419 0.9157 0.0074 1
O O8 2 0.0370 0.6709 0.7202 1
O O9 2 0.0387 0.4312 0.4943 1
O O10 2 0.0451 0.6647 0.2709 1
O O11 2 0.0844 0.9065 0.9808 1
O O12 2 0.4186 0.0862 0.4968 1
O O13 2 0.4395 0.3360 0.2245 1
O O14 2 0.4582 0.5679 0.9997 1
O O15 2 0.4595 0.3355 0.7730 1
] | 3.004 | 0.018 | 0.5485 | 0.0243 |
MP | YAlN2 | data_[Y4Al4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7792]
_cell_length_b [6.8944]
_cell_length_c [5.7342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YAlN2]
_chemical_formula_sum '[Y4 Al4 N8]'
_cell_volume [215.9483]
_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 0.3678 0.5974 0.2018 1
Al Al1 4 0.1168 0.1486 0.1056 1
N N2 4 0.2248 0.6048 0.5324 1
N N3 4 0.2652 0.1719 0.4510 1
] | 2.766 | 0.196 | 0.5291 | 0.1537 |
MP | V4Cd3(PO4)6 | data_[V4Cd3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5756]
_cell_length_b [8.9043]
_cell_length_c [8.9300]
_cell_angle_alpha [89.8563]
_cell_angle_beta [71.9349]
_cell_angle_gamma [72.2907]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V4Cd3(PO4)6]
_chemical_formula_sum '[V4 Cd3 P6 O24]'
_cell_volume [471.0923]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.1334 0.1197 0.4333 1
V V1 1 0.3675 0.5652 0.8798 1
V V2 1 0.6317 0.4359 0.1180 1
V V3 1 0.8641 0.8792 0.5703 1
Cd Cd4 1 0.0287 0.0192 0.0192 1
Cd Cd5 1 0.2550 0.2494 0.7499 1
Cd Cd6 1 0.7494 0.7553 0.2432 1
P P7 1 0.1364 0.3565 0.1434 1
P P8 1 0.2484 0.7824 0.2221 1
P P9 1 0.3581 0.8563 0.6420 1
P P10 1 0.6433 0.1453 0.3577 1
P P11 1 0.7524 0.2147 0.7804 1
P P12 1 0.8619 0.6444 0.8596 1
O O13 1 0.0336 0.7631 0.3479 1
O O14 1 0.0961 0.5173 0.8386 1
O O15 1 0.1425 0.2948 0.3034 1
O O16 1 0.1800 0.9095 0.5513 1
O O17 1 0.1891 0.2192 0.0189 1
O O18 1 0.2265 0.7604 0.0545 1
O O19 1 0.2635 0.9503 0.2423 1
O O20 1 0.2933 0.9839 0.7799 1
O O21 1 0.3194 0.4451 0.0864 1
O O22 1 0.3562 0.6965 0.7059 1
O O23 1 0.4093 0.1573 0.4772 1
O O24 1 0.4625 0.6551 0.2374 1
O O25 1 0.5384 0.3444 0.7657 1
O O26 1 0.5921 0.8417 0.5203 1
O O27 1 0.6435 0.3053 0.2936 1
O O28 1 0.6794 0.5532 0.9134 1
O O29 1 0.7156 0.0191 0.2166 1
O O30 1 0.7313 0.0505 0.7556 1
O O31 1 0.7763 0.2380 0.9468 1
O O32 1 0.8103 0.7797 0.9829 1
O O33 1 0.8199 0.0919 0.4492 1
O O34 1 0.8565 0.7040 0.6982 1
O O35 1 0.9037 0.4817 0.1614 1
O O36 1 0.9669 0.2356 0.6543 1
] | 2.002 | 0.0 | 0.4554 | 0.0 |
MP | TbAgTe2 | data_[Tb2Ag2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.1332]
_cell_length_b [7.1332]
_cell_length_c [4.7569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [TbAgTe2]
_chemical_formula_sum '[Tb2 Ag2 Te4]'
_cell_volume [242.0427]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.5000 0.8093 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Te Te2 4 0.2019 0.2981 0.2901 1
] | 0.899 | 0.0 | 0.2959 | 0.0 |
MP | Tl2SeO4 | data_[Tl8Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4389]
_cell_length_b [8.0982]
_cell_length_c [10.9242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Tl2SeO4]
_chemical_formula_sum '[Tl8 Se4 O16]'
_cell_volume [569.6265]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0245 0.2555 0.7888 1
Tl Tl1 4 0.0284 0.4264 0.4185 1
Se Se2 4 0.0101 0.9550 0.4165 1
O O3 4 0.0475 0.5493 0.9497 1
O O4 4 0.0720 0.7573 0.4453 1
O O5 4 0.1971 0.4698 0.1773 1
O O6 4 0.2147 0.0479 0.3503 1
] | 3.324 | 0.0 | 0.5727 | 0.0 |
MP | Ga2RuPt | data_[Ga4Ru2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ru 2.2000 1.3000 0.6610
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7018]
_cell_length_b [10.2043]
_cell_length_c [15.2272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ga2RuPt]
_chemical_formula_sum '[Ga4 Ru2 Pt2]'
_cell_volume [1507.4904]
_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
[
Ga Ga0 4 0.2459 0.5000 0.5000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 0.006 | 2.327 | 0.007 | 0.7055 |
MP | Ar | data_[Ar4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ar 3.24 0.7100 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6408]
_cell_length_b [5.6408]
_cell_length_c [5.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ar]
_chemical_formula_sum '[Ar4]'
_cell_volume [179.4798]
_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
[
Ar Ar0 4 0.0000 0.0000 0.0000 1
] | 8.513 | 0.0 | 0.8084 | 0.0 |
MP | Mg30AlCdO32 | data_[Mg30Al1Cd1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5780]
_cell_length_b [8.5780]
_cell_length_c [8.5696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30AlCdO32]
_chemical_formula_sum '[Mg30 Al1 Cd1 O32]'
_cell_volume [630.5712]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2526 0.2498 1
Mg Mg1 8 0.2504 0.5000 0.2507 1
Mg Mg2 4 0.2508 0.2508 0.0000 1
Mg Mg3 4 0.2519 0.2519 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Al Al8 1 0.0000 0.0000 0.0000 1
Cd Cd9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2496 0.2496 0.2495 1
O O11 4 0.0000 0.2399 0.0000 1
O O12 4 0.0000 0.2680 0.5000 1
O O13 4 0.0000 0.5000 0.2447 1
O O14 4 0.2487 0.5000 0.0000 1
O O15 4 0.2526 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2167 1
O O17 2 0.5000 0.5000 0.2486 1
] | 0.792 | 0.059 | 0.2743 | 0.0618 |
MP | Mo3(PO4)4 | data_[Mo6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1]
_cell_length_a [7.7980]
_cell_length_b [7.9209]
_cell_length_c [10.4738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mo3(PO4)4]
_chemical_formula_sum '[Mo6 P8 O32]'
_cell_volume [644.6535]
_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
[
Mo Mo0 2 0.2351 0.9744 0.6349 1
Mo Mo1 2 0.2375 0.0084 0.1263 1
Mo Mo2 2 0.3555 0.3660 0.6806 1
P P3 2 0.0387 0.8194 0.8646 1
P P4 2 0.0476 0.7976 0.3552 1
P P5 2 0.4430 0.2045 0.3945 1
P P6 2 0.4557 0.1714 0.9057 1
O O7 2 0.0130 0.1307 0.1146 1
O O8 2 0.0134 0.1172 0.6219 1
O O9 2 0.0981 0.4443 0.1644 1
O O10 2 0.1149 0.4202 0.6635 1
O O11 2 0.1546 0.8223 0.2411 1
O O12 2 0.1586 0.8588 0.4747 1
O O13 2 0.1702 0.8061 0.7513 1
O O14 2 0.1733 0.8670 0.9813 1
O O15 2 0.3083 0.1431 0.2907 1
O O16 2 0.3200 0.1389 0.7804 1
O O17 2 0.3387 0.1896 0.0171 1
O O18 2 0.3530 0.2057 0.5282 1
O O19 2 0.3965 0.5579 0.0785 1
O O20 2 0.4108 0.5733 0.5855 1
O O21 2 0.4828 0.8787 0.6289 1
O O22 2 0.4969 0.8637 0.1514 1
] | 0.928 | 0.162 | 0.3015 | 0.1336 |
MP | KGa3 | data_[K6Ga18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.3588]
_cell_length_b [6.3588]
_cell_length_c [14.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [KGa3]
_chemical_formula_sum '[K6 Ga18]'
_cell_volume [605.1872]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.6267 1
K K1 2 0.0000 0.0000 0.0000 1
Ga Ga2 8 0.0000 0.2058 0.2218 1
Ga Ga3 8 0.0000 0.3054 0.3924 1
Ga Ga4 2 0.0000 0.0000 0.5000 1
] | 0.216 | 0.0 | 0.1144 | 0.0 |
MP | PbO | data_[Pb2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0625]
_cell_length_b [4.0625]
_cell_length_c [5.3023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PbO]
_chemical_formula_sum '[Pb2 O2]'
_cell_volume [87.5085]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.0000 0.5000 0.7756 1
O O1 2 0.0000 0.0000 0.0000 1
] | 1.464 | 0.0 | 0.3887 | 0.0 |
MP | Gd4As2O9 | data_[Gd16As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [7.3994]
_cell_length_b [10.9249]
_cell_length_c [12.3084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd4As2O9]
_chemical_formula_sum '[Gd16 As8 O36]'
_cell_volume [950.7910]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0062 0.1383 0.7663 1
Gd Gd1 4 0.1699 0.6013 0.0889 1
Gd Gd2 4 0.3263 0.1047 0.4056 1
Gd Gd3 4 0.4959 0.1577 0.7403 1
As As4 4 0.1870 0.1132 0.1032 1
As As5 4 0.3353 0.6115 0.3990 1
O O6 4 0.0757 0.5385 0.9043 1
O O7 4 0.0758 0.2314 0.4127 1
O O8 4 0.2000 0.2320 0.2056 1
O O9 4 0.2450 0.7320 0.2999 1
O O10 4 0.2463 0.5102 0.7093 1
O O11 4 0.2873 0.0118 0.7949 1
O O12 4 0.4154 0.0403 0.5851 1
O O13 4 0.4223 0.1588 0.0946 1
O O14 4 0.4257 0.7251 0.1057 1
] | 2.244 | 0.025 | 0.4809 | 0.0315 |
MP | Ba6Sr11I34 | data_[Ba6Sr11I34]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.9538]
_cell_length_b [15.4739]
_cell_length_c [15.5915]
_cell_angle_alpha [81.4468]
_cell_angle_beta [70.1464]
_cell_angle_gamma [71.1552]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba6Sr11I34]
_chemical_formula_sum '[Ba6 Sr11 I34]'
_cell_volume [2564.7141]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2543 0.6698 0.3178 1
Ba Ba1 2 0.3339 0.3390 0.0044 1
Ba Ba2 2 0.4159 0.0375 0.7902 1
Sr Sr3 2 0.1100 0.7452 0.0186 1
Sr Sr4 2 0.1866 0.4902 0.7045 1
Sr Sr5 2 0.1904 0.9995 0.1789 1
Sr Sr6 2 0.2600 0.2700 0.3733 1
Sr Sr7 2 0.3232 0.7537 0.6874 1
Sr Sr8 1 0.0000 0.0000 0.5000 1
I I9 2 0.0440 0.8711 0.6780 1
I I10 2 0.0580 0.8393 0.2045 1
I I11 2 0.0745 0.1723 0.5305 1
I I12 2 0.0832 0.3812 0.9031 1
I I13 2 0.1178 0.4051 0.2306 1
I I14 2 0.1672 0.3938 0.5483 1
I I15 2 0.1692 0.1196 0.9918 1
I I16 2 0.1780 0.6299 0.8441 1
I I17 2 0.2436 0.8818 0.8660 1
I I18 2 0.2847 0.8936 0.3574 1
I I19 2 0.3067 0.6291 0.5362 1
I I20 2 0.3415 0.1462 0.1893 1
I I21 2 0.3608 0.6171 0.0721 1
I I22 2 0.4342 0.3531 0.7599 1
I I23 2 0.4389 0.3991 0.2723 1
I I24 2 0.4655 0.8753 0.0749 1
I I25 2 0.4886 0.8970 0.6017 1
] | 3.567 | 0.079 | 0.5898 | 0.0775 |
MP | Rh(NO)6 | data_[Rh4N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
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 [6.6690]
_cell_length_b [11.3596]
_cell_length_c [12.6886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rh(NO)6]
_chemical_formula_sum '[Rh4 N24 O24]'
_cell_volume [875.4786]
_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
[
Rh Rh0 4 0.2262 0.1643 0.7624 1
N N1 4 0.0036 0.1898 0.6307 1
N N2 4 0.1273 0.5473 0.1863 1
N N3 4 0.1351 0.1157 0.8687 1
N N4 4 0.3956 0.2121 0.3155 1
N N5 4 0.4250 0.5477 0.6042 1
N N6 4 0.4437 0.1421 0.6351 1
O O7 4 0.0295 0.5969 0.2358 1
O O8 4 0.1822 0.5804 0.1115 1
O O9 4 0.3025 0.6062 0.5233 1
O O10 4 0.3362 0.1642 0.5340 1
O O11 4 0.3647 0.6137 0.8131 1
O O12 4 0.4148 0.0541 0.1306 1
] | 0.32 | 1.006 | 0.1514 | 0.4557 |
MP | V(PO3)4 | data_[V4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [11.6958]
_cell_length_b [8.3216]
_cell_length_c [10.1887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V(PO3)4]
_chemical_formula_sum '[V4 P16 O48]'
_cell_volume [866.1335]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0528 0.7500 1
P P1 8 0.0091 0.2553 0.4815 1
P P2 8 0.2017 0.4833 0.6956 1
O O3 8 0.0271 0.2227 0.8981 1
O O4 8 0.0290 0.1183 0.4001 1
O O5 8 0.0933 0.3751 0.1398 1
O O6 8 0.1409 0.3588 0.5552 1
O O7 8 0.1806 0.0534 0.8148 1
O O8 8 0.2256 0.4185 0.8391 1
] | 1.549 | 0.027 | 0.4003 | 0.0335 |
MP | PNF2 | data_[P8N8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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 [5.2106]
_cell_length_b [14.1944]
_cell_length_c [7.5432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PNF2]
_chemical_formula_sum '[P8 N8 F16]'
_cell_volume [527.3507]
_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
[
P P0 4 0.0759 0.1132 0.1890 1
P P1 4 0.3127 0.5772 0.6928 1
N N2 4 0.1607 0.6226 0.4997 1
N N3 4 0.2532 0.0232 0.2511 1
F F4 4 0.0389 0.6389 0.1506 1
F F5 4 0.2715 0.1984 0.2051 1
F F6 4 0.3037 0.6473 0.8497 1
F F7 4 0.3760 0.0824 0.7794 1
] | 5.158 | 0.005 | 0.6809 | 0.0088 |
MP | P2Pb(XeF6)3 | data_[P8Pb4Xe12F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5513]
_cell_length_b [12.3637]
_cell_length_c [11.2417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [P2Pb(XeF6)3]
_chemical_formula_sum '[P8 Pb4 Xe12 F72]'
_cell_volume [1723.6342]
_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 0.1993 0.0000 0.5944 1
P P1 4 0.2500 0.2500 0.0000 1
Pb Pb2 4 0.2154 0.5000 0.7212 1
Xe Xe3 8 0.0564 0.2623 0.3361 1
Xe Xe4 2 0.0000 0.0000 0.0000 1
Xe Xe5 2 0.0000 0.5000 0.0000 1
F F6 8 0.0757 0.3560 0.6333 1
F F7 8 0.1450 0.2733 0.0660 1
F F8 8 0.1712 0.2004 0.8846 1
F F9 8 0.1913 0.1724 0.3120 1
F F10 8 0.2012 0.1319 0.5911 1
F F11 8 0.2374 0.3728 0.9375 1
F F12 4 0.0399 0.5000 0.8264 1
F F13 4 0.0859 0.0000 0.1738 1
F F14 4 0.1008 0.0000 0.6708 1
F F15 4 0.1169 0.0000 0.4658 1
F F16 4 0.1964 0.5000 0.4888 1
F F17 4 0.2107 0.5000 0.2851 1
] | 2.478 | 0.0 | 0.5035 | 0.0 |
MP | CsI | data_[Cs2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.5701]
_cell_length_b [7.9098]
_cell_length_c [5.5486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CsI]
_chemical_formula_sum '[Cs2 I2]'
_cell_volume [244.4614]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.2344 1
I I1 2 0.0000 0.5000 0.2614 1
] | 3.873 | 0.011 | 0.6098 | 0.0164 |
MP | Na4TeH10(SeO8)2 | data_[Na8Te2H20Se4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1788]
_cell_length_b [12.6726]
_cell_length_c [10.9067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4TeH10(SeO8)2]
_chemical_formula_sum '[Na8 Te2 H20 Se4 O32]'
_cell_volume [789.1886]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1242 0.7244 0.2307 1
Na Na1 4 0.3769 0.0310 0.8519 1
Te Te2 2 0.0000 0.0000 0.5000 1
H H3 4 0.0020 0.1233 0.0174 1
H H4 4 0.0481 0.2438 0.0519 1
H H5 4 0.1234 0.6290 0.8652 1
H H6 4 0.2562 0.0471 0.2313 1
H H7 4 0.3222 0.5678 0.7542 1
Se Se8 4 0.4361 0.2100 0.4740 1
O O9 4 0.0436 0.1225 0.6450 1
O O10 4 0.0748 0.1861 0.9982 1
O O11 4 0.2006 0.1142 0.4075 1
O O12 4 0.2517 0.5171 0.6800 1
O O13 4 0.3310 0.5619 0.1372 1
O O14 4 0.3342 0.6325 0.4448 1
O O15 4 0.3773 0.6721 0.1275 1
O O16 4 0.4093 0.6588 0.8761 1
] | 0.017 | 0.329 | 0.0161 | 0.2227 |
MP | Ca3Fe3(SbO6)2 | data_[Ca24Fe24Sb16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.8070]
_cell_length_b [12.8070]
_cell_length_c [12.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Fe3(SbO6)2]
_chemical_formula_sum '[Ca24 Fe24 Sb16 O96]'
_cell_volume [2100.6053]
_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 24 0.0000 0.2500 0.1250 1
Fe Fe1 24 0.0000 0.2500 0.3750 1
Sb Sb2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0278 0.0510 0.6474 1
] | 0.058 | 0.01 | 0.0423 | 0.0152 |
MP | Na2PH5O6 | data_[Na16P8H40O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.5853]
_cell_length_b [17.0874]
_cell_length_c [10.3883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2PH5O6]
_chemical_formula_sum '[Na16 P8 H40 O48]'
_cell_volume [1168.9387]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1424 0.5006 0.8475 1
Na Na1 8 0.1728 0.2293 0.7677 1
P P2 8 0.1210 0.6616 0.0180 1
H H3 8 0.0234 0.0869 0.1073 1
H H4 8 0.0237 0.2216 0.0352 1
H H5 8 0.0577 0.6119 0.6272 1
H H6 8 0.0723 0.6138 0.2611 1
H H7 8 0.2072 0.0985 0.6137 1
O O8 8 0.0057 0.0890 0.5129 1
O O9 8 0.0466 0.5664 0.3157 1
O O10 8 0.0484 0.7318 0.9222 1
O O11 8 0.0961 0.6906 0.1570 1
O O12 8 0.1516 0.1491 0.9815 1
O O13 8 0.1820 0.6053 0.6791 1
] | 4.936 | 0.004 | 0.6699 | 0.0073 |
MP | Er3TaO7 | data_[Er12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4286]
_cell_length_b [10.5258]
_cell_length_c [7.5078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er3TaO7]
_chemical_formula_sum '[Er12 Ta4 O28]'
_cell_volume [587.0457]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.2481 0.5197 0.4678 1
Er Er1 4 0.0125 0.7500 0.7953 1
Ta Ta2 4 0.0006 0.7500 0.2524 1
O O3 8 0.0362 0.6240 0.0457 1
O O4 8 0.0401 0.1117 0.5822 1
O O5 8 0.2450 0.1160 0.2312 1
O O6 4 0.2485 0.7500 0.3361 1
] | 3.594 | 0.019 | 0.5916 | 0.0254 |
MP | Cu3H2(OF2)2 | data_[Cu6H4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6070]
_cell_length_b [4.8498]
_cell_length_c [9.8810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3H2(OF2)2]
_chemical_formula_sum '[Cu6 H4 O4 F8]'
_cell_volume [230.1463]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.3366 0.0385 0.8256 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
H H2 4 0.3268 0.1325 0.5370 1
O O3 4 0.3241 0.1686 0.0109 1
F F4 4 0.0419 0.2140 0.1787 1
F F5 4 0.3265 0.6419 0.1505 1
] | 0.322 | 0.0 | 0.1521 | 0.0 |
MP | Cs3GaO3 | data_[Cs12Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1096]
_cell_length_b [7.2626]
_cell_length_c [11.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3GaO3]
_chemical_formula_sum '[Cs12 Ga4 O12]'
_cell_volume [678.6213]
_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 0.0446 0.1271 0.6553 1
Cs Cs1 4 0.3434 0.1712 0.4273 1
Cs Cs2 4 0.3720 0.6785 0.3044 1
Ga Ga3 4 0.1481 0.5776 0.5634 1
O O4 4 0.0910 0.0566 0.9170 1
O O5 4 0.2326 0.6877 0.0392 1
O O6 4 0.2793 0.0504 0.1800 1
] | 2.533 | 0.0 | 0.5086 | 0.0 |
MP | Na2Nd4NCl9O | data_[Na4Nd8N2Cl18O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.1809]
_cell_length_b [11.3895]
_cell_length_c [9.4458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na2Nd4NCl9O]
_chemical_formula_sum '[Na4 Nd8 N2 Cl18 O2]'
_cell_volume [841.4626]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2282 0.0083 0.4291 1
Na Na1 2 0.2292 0.4902 0.4296 1
Nd Nd2 2 0.2786 0.9596 0.9491 1
Nd Nd3 2 0.2843 0.5493 0.9506 1
Nd Nd4 2 0.3873 0.2480 0.7812 1
Nd Nd5 2 0.4039 0.2478 0.1708 1
N N6 2 0.4387 0.1259 0.9853 1
Cl Cl7 2 0.0960 0.0891 0.6849 1
Cl Cl8 2 0.0997 0.4095 0.6893 1
Cl Cl9 2 0.1083 0.0969 0.1242 1
Cl Cl10 2 0.1116 0.4032 0.1214 1
Cl Cl11 2 0.2325 0.7503 0.7434 1
Cl Cl12 2 0.2526 0.7504 0.1388 1
Cl Cl13 2 0.3623 0.2476 0.4679 1
Cl Cl14 2 0.4935 0.5014 0.6975 1
Cl Cl15 2 0.4935 0.9953 0.6981 1
O O16 2 0.4402 0.3772 0.9855 1
] | 3.824 | 0.0 | 0.6067 | 0.0 |
MP | Ge3N2 | data_[Ge12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [7.0876]
_cell_length_b [7.0876]
_cell_length_c [7.0876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ge3N2]
_chemical_formula_sum '[Ge12 N8]'
_cell_volume [356.0365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 12 0.0000 0.3233 0.3233 1
N N1 8 0.2223 0.2223 0.2223 1
] | 1.284 | 0.182 | 0.3623 | 0.1456 |
MP | CdIClO3 | data_[Cd8I8Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [Cmce]
_cell_length_a [7.4014]
_cell_length_b [16.4655]
_cell_length_c [7.4484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CdIClO3]
_chemical_formula_sum '[Cd8 I8 Cl8 O24]'
_cell_volume [907.7113]
_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
[
Cd Cd0 8 0.2500 0.1025 0.2500 1
I I1 8 0.0000 0.0961 0.7780 1
Cl Cl2 8 0.0000 0.2062 0.3329 1
O O3 16 0.1915 0.0974 0.9352 1
O O4 8 0.0000 0.0143 0.2778 1
] | 3.347 | 0.004 | 0.5744 | 0.0073 |
MP | KHo(CO3)2 | data_[K4Ho4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4793]
_cell_length_b [9.5896]
_cell_length_c [7.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KHo(CO3)2]
_chemical_formula_sum '[K4 Ho4 C8 O24]'
_cell_volume [537.0754]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1184 0.7500 1
Ho Ho1 4 0.0000 0.4079 0.2500 1
C C2 8 0.2293 0.3732 0.7481 1
O O3 8 0.0822 0.3826 0.6001 1
O O4 8 0.1754 0.2325 0.2349 1
O O5 8 0.2336 0.0250 0.1230 1
] | 4.274 | 0.0 | 0.6341 | 0.0 |
MP | CrAg(PSe3)2 | data_[Cr2Ag2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.3813]
_cell_length_b [11.0522]
_cell_length_c [7.3506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CrAg(PSe3)2]
_chemical_formula_sum '[Cr2 Ag2 P4 Se12]'
_cell_volume [497.7467]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.3337 0.0000 1
Ag Ag1 2 0.0000 0.6669 0.0000 1
P P2 4 0.0508 0.9997 0.1573 1
Se Se3 4 0.2135 0.1785 0.2418 1
Se Se4 4 0.2223 0.3429 0.7584 1
Se Se5 4 0.2420 0.4786 0.2409 1
] | 0.696 | 0.0 | 0.2534 | 0.0 |
MP | K3B6ClO10 | data_[K9B18Cl3O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [R3m]
_cell_length_a [10.1591]
_cell_length_b [10.1591]
_cell_length_c [9.1200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K3B6ClO10]
_chemical_formula_sum '[K9 B18 Cl3 O30]'
_cell_volume [815.1510]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 9 0.0252 0.5126 0.8973 1
B B1 9 0.0351 0.5175 0.4494 1
B B2 9 0.1755 0.0877 0.9000 1
Cl Cl3 3 0.0000 0.0000 0.4381 1
O O4 18 0.1006 0.4328 0.4877 1
O O5 9 0.2200 0.4401 0.7188 1
O O6 3 0.0000 0.0000 0.8969 1
] | 5.373 | 0.0 | 0.6912 | 0.0 |
MP | ScClO | data_[Sc2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.5714]
_cell_length_b [3.5714]
_cell_length_c [7.9561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ScClO]
_chemical_formula_sum '[Sc2 Cl2 O2]'
_cell_volume [101.4779]
_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
[
Sc Sc0 2 0.0000 0.5000 0.1346 1
Cl Cl1 2 0.0000 0.5000 0.6766 1
O O2 2 0.0000 0.0000 0.0000 1
] | 3.925 | 0.072 | 0.6131 | 0.0722 |
MP | V3(HO4)2 | data_[V12H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7241]
_cell_length_b [9.3477]
_cell_length_c [17.0272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V3(HO4)2]
_chemical_formula_sum '[V12 H8 O32]'
_cell_volume [592.5485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2279 0.5586 0.3450 1
V V1 4 0.2498 0.5931 0.9500 1
V V2 4 0.2515 0.6232 0.5475 1
H H3 4 0.0156 0.7215 0.7527 1
H H4 4 0.4452 0.1198 0.7530 1
O O5 4 0.1817 0.6991 0.2797 1
O O6 4 0.2172 0.1065 0.7792 1
O O7 4 0.2439 0.0706 0.9564 1
O O8 4 0.2477 0.7094 0.4438 1
O O9 4 0.2484 0.5392 0.8609 1
O O10 4 0.2502 0.0750 0.5206 1
O O11 4 0.2570 0.7263 0.0949 1
O O12 4 0.2697 0.0204 0.1279 1
] | 0.753 | 0.069 | 0.266 | 0.0698 |
MP | LiMn2P2H9O13 | data_[Li2Mn4P4H18O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [9.0640]
_cell_length_b [10.1632]
_cell_length_c [5.6294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [LiMn2P2H9O13]
_chemical_formula_sum '[Li2 Mn4 P4 H18 O26]'
_cell_volume [518.5725]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.1280 1
Mn Mn1 4 0.1519 0.6042 0.0515 1
P P2 4 0.1493 0.3196 0.7851 1
H H3 4 0.0197 0.2488 0.3598 1
H H4 4 0.1500 0.7887 0.3932 1
H H5 4 0.1934 0.1312 0.4384 1
H H6 4 0.2424 0.9778 0.4399 1
H H7 2 0.0000 0.5000 0.3836 1
O O8 4 0.0206 0.6553 0.7946 1
O O9 4 0.0698 0.7809 0.2718 1
O O10 4 0.1798 0.2000 0.9526 1
O O11 4 0.1829 0.2815 0.5223 1
O O12 4 0.2054 0.0488 0.3360 1
O O13 4 0.2391 0.4413 0.8550 1
O O14 2 0.0000 0.5000 0.2093 1
] | 1.056 | 0.058 | 0.3249 | 0.061 |
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