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 | Si(CN2)2 | data_[Si2C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [6.6844]
_cell_length_b [6.6844]
_cell_length_c [6.6844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Si(CN2)2]
_chemical_formula_sum '[Si2 C4 N8]'
_cell_volume [298.6641]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1
C C1 4 0.2500 0.2500 0.7500 1
N N2 8 0.1455 0.1455 0.8545 1
] | 4.244 | 0.036 | 0.6323 | 0.042 |
MP | Li3MnF6 | data_[Li9Mn3F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8604]
_cell_length_b [8.4736]
_cell_length_c [8.7635]
_cell_angle_alpha [118.7141]
_cell_angle_beta [90.3973]
_cell_angle_gamma [90.3229]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnF6]
_chemical_formula_sum '[Li9 Mn3 F18]'
_cell_volume [316.5173]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0070 0.3453 0.3527 1
Li Li1 1 0.0093 0.3585 0.0052 1
Li Li2 1 0.4919 0.9909 0.7006 1
Li Li3 1 0.4997 0.6874 0.9985 1
Li Li4 1 0.5089 0.2839 0.2909 1
Li Li5 1 0.9929 0.0140 0.3546 1
Li Li6 1 0.9961 0.6478 0.9948 1
Li Li7 1 0.9965 0.9877 0.6445 1
Li Li8 1 0.9983 0.6607 0.6510 1
Mn Mn9 1 0.0001 0.0008 0.0001 1
Mn Mn10 1 0.4903 0.3334 0.6659 1
Mn Mn11 1 0.5101 0.6658 0.3334 1
F F12 1 0.2064 0.1087 0.8900 1
F F13 1 0.2094 0.7859 0.8996 1
F F14 1 0.2165 0.1196 0.2352 1
F F15 1 0.2498 0.4619 0.8959 1
F F16 1 0.2556 0.1219 0.5753 1
F F17 1 0.2578 0.7875 0.5607 1
F F18 1 0.2618 0.4354 0.5583 1
F F19 1 0.2797 0.4510 0.2393 1
F F20 1 0.2892 0.7681 0.2246 1
F F21 1 0.7140 0.2168 0.7600 1
F F22 1 0.7175 0.5489 0.7775 1
F F23 1 0.7392 0.8813 0.4453 1
F F24 1 0.7407 0.5489 0.4246 1
F F25 1 0.7418 0.2318 0.4390 1
F F26 1 0.7536 0.5655 0.1061 1
F F27 1 0.7813 0.8874 0.7660 1
F F28 1 0.7915 0.8859 0.1017 1
F F29 1 0.7934 0.2177 0.1087 1
] | 1.688 | 0.038 | 0.4184 | 0.0438 |
MP | KLuTa2O7 | data_[K4Lu4Ta8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3694]
_cell_length_b [7.4874]
_cell_length_c [10.7292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KLuTa2O7]
_chemical_formula_sum '[K4 Lu4 Ta8 O28]'
_cell_volume [592.0079]
_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 0.2500 0.2500 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.0000 0.5000 1
Ta Ta3 4 0.2500 0.2500 0.7500 1
O O4 16 0.1988 0.0636 0.6208 1
O O5 4 0.0000 0.2500 0.0839 1
O O6 4 0.0000 0.2500 0.4415 1
O O7 4 0.0000 0.2500 0.8158 1
] | 2.281 | 0.109 | 0.4846 | 0.0992 |
MP | Na3VBAsO7 | data_[Na6V2B2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3990]
_cell_length_b [6.7627]
_cell_length_c [9.1623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3VBAsO7]
_chemical_formula_sum '[Na6 V2 B2 As2 O14]'
_cell_volume [334.3865]
_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 0.2480 0.5008 0.7593 1
Na Na1 2 0.2425 0.7500 0.0735 1
V V2 2 0.2174 0.2500 0.3276 1
B B3 2 0.2732 0.2500 0.0625 1
As As4 2 0.2853 0.7500 0.4234 1
O O5 4 0.2053 0.5532 0.3115 1
O O6 2 0.0386 0.2500 0.1246 1
O O7 2 0.1284 0.7500 0.5835 1
O O8 2 0.3177 0.2500 0.9185 1
O O9 2 0.4003 0.2500 0.5388 1
O O10 2 0.4656 0.2500 0.1728 1
] | 2.27 | 0.021 | 0.4835 | 0.0275 |
MP | Li3FeOF4 | data_[Li6Fe2O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9124]
_cell_length_b [3.7490]
_cell_length_c [6.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3FeOF4]
_chemical_formula_sum '[Li6 Fe2 O2 F8]'
_cell_volume [187.9603]
_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 0.1558 0.0000 0.6301 1
Li Li1 2 0.2940 0.5000 0.4261 1
Li Li2 2 0.3535 0.0000 0.1782 1
Fe Fe3 2 0.4676 0.5000 0.9847 1
O O4 2 0.4402 0.0000 0.9936 1
F F5 2 0.0535 0.0000 0.7937 1
F F6 2 0.2062 0.5000 0.6157 1
F F7 2 0.2373 0.0000 0.3222 1
F F8 2 0.4125 0.5000 0.2564 1
] | 2.392 | 0.066 | 0.4954 | 0.0675 |
MP | Ho20Cu6(Pb3S14)3 | data_[Ho20Cu6Pb9S42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8166]
_cell_length_b [14.3719]
_cell_length_c [15.6011]
_cell_angle_alpha [102.0531]
_cell_angle_beta [105.0363]
_cell_angle_gamma [101.8137]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho20Cu6(Pb3S14)3]
_chemical_formula_sum '[Ho20 Cu6 Pb9 S42]'
_cell_volume [1795.5468]
_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
[
Ho Ho0 1 0.0301 0.2623 0.2089 1
Ho Ho1 1 0.1321 0.5498 0.6372 1
Ho Ho2 1 0.1617 0.3287 0.8309 1
Ho Ho3 1 0.2004 0.0954 0.0425 1
Ho Ho4 1 0.2607 0.8101 0.1291 1
Ho Ho5 1 0.3006 0.3863 0.4711 1
Ho Ho6 1 0.3341 0.1639 0.6681 1
Ho Ho7 1 0.3679 0.9315 0.8766 1
Ho Ho8 1 0.4590 0.2097 0.3066 1
Ho Ho9 1 0.4848 0.9991 0.4908 1
Ho Ho10 1 0.5332 0.7661 0.7077 1
Ho Ho11 1 0.6412 0.0504 0.1441 1
Ho Ho12 1 0.6745 0.8370 0.3335 1
Ho Ho13 1 0.6995 0.5979 0.5406 1
Ho Ho14 1 0.8043 0.8838 0.9776 1
Ho Ho15 1 0.8321 0.6722 0.1663 1
Ho Ho16 1 0.8618 0.4295 0.3726 1
Ho Ho17 1 0.9450 0.1278 0.4459 1
Ho Ho18 1 0.9706 0.7193 0.8080 1
Ho Ho19 1 0.9995 0.5005 0.9993 1
Cu Cu20 1 0.1417 0.3115 0.0353 1
Cu Cu21 1 0.3072 0.1445 0.8673 1
Cu Cu22 1 0.4728 0.9793 0.7012 1
Cu Cu23 1 0.6416 0.8148 0.5338 1
Cu Cu24 1 0.8095 0.6480 0.3686 1
Cu Cu25 1 0.9738 0.4821 0.2006 1
Pb Pb26 1 0.0698 0.8670 0.5474 1
Pb Pb27 1 0.2373 0.7014 0.3814 1
Pb Pb28 1 0.4100 0.5362 0.2193 1
Pb Pb29 1 0.4254 0.6344 0.9487 1
Pb Pb30 1 0.5748 0.3673 0.0521 1
Pb Pb31 1 0.5898 0.4662 0.7815 1
Pb Pb32 1 0.7419 0.1980 0.8876 1
Pb Pb33 1 0.7593 0.2998 0.6153 1
Pb Pb34 1 0.9041 0.0314 0.7163 1
S S35 1 0.0199 0.3629 0.5133 1
S S36 1 0.0381 0.1965 0.6561 1
S S37 1 0.0744 0.1751 0.9032 1
S S38 1 0.0785 0.9118 0.9182 1
S S39 1 0.1247 0.6680 0.9588 1
S S40 1 0.1262 0.6252 0.1777 1
S S41 1 0.1409 0.4492 0.3255 1
S S42 1 0.1807 0.2028 0.3559 1
S S43 1 0.1976 0.0384 0.4968 1
S S44 1 0.2402 0.0081 0.7374 1
S S45 1 0.2487 0.7428 0.7539 1
S S46 1 0.2733 0.4851 0.7768 1
S S47 1 0.2905 0.4519 0.0106 1
S S48 1 0.3085 0.2786 0.1629 1
S S49 1 0.3555 0.0270 0.1807 1
S S50 1 0.3746 0.8639 0.3227 1
S S51 1 0.4071 0.8460 0.5670 1
S S52 1 0.4136 0.5779 0.5866 1
S S53 1 0.4429 0.3187 0.6097 1
S S54 1 0.4571 0.2864 0.8457 1
S S55 1 0.4778 0.1153 0.9944 1
S S56 1 0.5181 0.8690 0.0222 1
S S57 1 0.5315 0.7058 0.1636 1
S S58 1 0.5761 0.6784 0.4039 1
S S59 1 0.5777 0.4076 0.4181 1
S S60 1 0.6219 0.1175 0.6737 1
S S61 1 0.6384 0.1526 0.4430 1
S S62 1 0.6433 0.9491 0.8279 1
S S63 1 0.6912 0.7057 0.8498 1
S S64 1 0.7093 0.5336 0.9998 1
S S65 1 0.7405 0.2441 0.2508 1
S S66 1 0.7407 0.5123 0.2359 1
S S67 1 0.7899 0.9584 0.5103 1
S S68 1 0.7936 0.9957 0.2860 1
S S69 1 0.8105 0.7831 0.6596 1
S S70 1 0.8582 0.5393 0.6851 1
S S71 1 0.8742 0.3654 0.8324 1
S S72 1 0.9081 0.0800 0.0805 1
S S73 1 0.9114 0.3452 0.0712 1
S S74 1 0.9596 0.7855 0.3459 1
S S75 1 0.9618 0.8231 0.1128 1
S S76 1 0.9753 0.6123 0.4933 1
] | 1.3 | 0.013 | 0.3647 | 0.0188 |
MP | BiSbS3 | data_[Bi4Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8677]
_cell_length_b [3.9689]
_cell_length_c [11.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiSbS3]
_chemical_formula_sum '[Bi4 Sb4 S12]'
_cell_volume [527.7999]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0157 0.2500 0.3302 1
Sb Sb1 4 0.1462 0.7500 0.0382 1
S S2 4 0.0463 0.2500 0.8746 1
S S3 4 0.1225 0.7500 0.4438 1
S S4 4 0.2023 0.2500 0.1868 1
] | 1.348 | 0.002 | 0.3719 | 0.0042 |
MP | ScBO3 | data_[Sc6B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.8013]
_cell_length_b [4.8013]
_cell_length_c [15.4726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [ScBO3]
_chemical_formula_sum '[Sc6 B6 O18]'
_cell_volume [308.8925]
_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
[
Sc Sc0 6 0.0000 0.0000 0.0000 1
B B1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2890 0.2500 1
] | 4.118 | 0.0 | 0.6249 | 0.0 |
MP | Rb3Cd(BO2)5 | data_[Rb12Cd4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0280]
_cell_length_b [20.4906]
_cell_length_c [8.4782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Cd(BO2)5]
_chemical_formula_sum '[Rb12 Cd4 B20 O40]'
_cell_volume [1194.4883]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2886 0.2461 0.7963 1
Rb Rb1 4 0.3135 0.5640 0.5231 1
Rb Rb2 4 0.3283 0.5788 0.9830 1
Cd Cd3 4 0.1721 0.1079 0.9946 1
B B4 4 0.0214 0.6638 0.1114 1
B B5 4 0.1446 0.7186 0.6675 1
B B6 4 0.1823 0.0782 0.3479 1
B B7 4 0.1828 0.0807 0.6408 1
B B8 4 0.3819 0.6908 0.2876 1
O O9 4 0.0047 0.2354 0.4031 1
O O10 4 0.0634 0.1352 0.5760 1
O O11 4 0.0762 0.1357 0.2952 1
O O12 4 0.1155 0.6535 0.6490 1
O O13 4 0.2297 0.6464 0.2189 1
O O14 4 0.2321 0.0464 0.2381 1
O O15 4 0.2447 0.0544 0.8083 1
O O16 4 0.2469 0.0531 0.5269 1
O O17 4 0.3395 0.7416 0.7657 1
O O18 4 0.4319 0.1716 0.1278 1
] | 3.72 | 0.0 | 0.6 | 0.0 |
MP | SrHI | data_[Sr2H2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2813]
_cell_length_b [4.2813]
_cell_length_c [9.3938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrHI]
_chemical_formula_sum '[Sr2 H2 I2]'
_cell_volume [172.1867]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.1423 1
H H1 2 0.0000 0.0000 0.0000 1
I I2 2 0.0000 0.5000 0.6889 1
] | 3.59 | 0.0 | 0.5913 | 0.0 |
MP | AsCS3N2F11 | data_[As2C2S6N4F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3190]
_cell_length_b [7.2214]
_cell_length_c [13.3740]
_cell_angle_alpha [95.6000]
_cell_angle_beta [96.6669]
_cell_angle_gamma [104.0867]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsCS3N2F11]
_chemical_formula_sum '[As2 C2 S6 N4 F22]'
_cell_volume [582.8898]
_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
[
As As0 2 0.4827 0.7573 0.8302 1
C C1 2 0.0719 0.7587 0.2707 1
S S2 2 0.1192 0.6102 0.1693 1
S S3 2 0.1262 0.1458 0.8740 1
S S4 2 0.1868 0.7495 0.4032 1
N N5 2 0.0155 0.3085 0.9167 1
N N6 2 0.0483 0.1253 0.7528 1
F F7 2 0.0586 0.3050 0.5672 1
F F8 2 0.1708 0.5235 0.3733 1
F F9 2 0.2055 0.9737 0.4329 1
F F10 2 0.2215 0.7245 0.7570 1
F F11 2 0.2547 0.2087 0.0935 1
F F12 2 0.2865 0.7365 0.5162 1
F F13 2 0.3588 0.7602 0.9423 1
F F14 2 0.3886 0.2465 0.2795 1
F F15 2 0.4325 0.8021 0.3723 1
F F16 2 0.4396 0.5022 0.8245 1
F F17 2 0.4716 0.9877 0.1632 1
] | 3.263 | 0.202 | 0.5683 | 0.1572 |
MP | Li3MnCo3O8 | data_[Li6Mn2Co6O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1089]
_cell_length_b [5.7386]
_cell_length_c [5.9123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3MnCo3O8]
_chemical_formula_sum '[Li6 Mn2 Co6 O16]'
_cell_volume [282.8446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
Co Co3 4 0.2500 0.2500 0.0000 1
Co Co4 2 0.0000 0.5000 0.0000 1
O O5 8 0.0042 0.2518 0.7833 1
O O6 4 0.2319 0.5000 0.2087 1
O O7 4 0.2344 0.0000 0.2300 1
] | 0.654 | 0.065 | 0.2437 | 0.0667 |
MP | LiCu2Au | data_[Li2Cu4Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8190]
_cell_length_b [10.1160]
_cell_length_c [14.2708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiCu2Au]
_chemical_formula_sum '[Li2 Cu4 Au2]'
_cell_volume [1417.5019]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.2476 0.5000 0.5000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.561 | 1.702 | 0.221 | 0.606 |
MP | Pr2MgS4 | data_[Pr16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.5615]
_cell_length_b [11.5615]
_cell_length_c [11.5615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Pr2MgS4]
_chemical_formula_sum '[Pr16 Mg8 S32]'
_cell_volume [1545.4163]
_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
[
Pr Pr0 16 0.1250 0.1250 0.1250 1
Mg Mg1 8 0.0000 0.0000 0.5000 1
S S2 32 0.1228 0.3772 0.6228 1
] | 1.596 | 0.091 | 0.4065 | 0.0864 |
MP | La10S14O | data_[La80S112O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [15.3952]
_cell_length_b [15.3952]
_cell_length_c [20.4332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [La10S14O]
_chemical_formula_sum '[La80 S112 O8]'
_cell_volume [4842.9181]
_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
[
La La0 32 0.0062 0.1324 0.9329 1
La La1 32 0.1281 0.7776 0.6717 1
La La2 16 0.1346 0.1346 0.7500 1
S S3 32 0.0247 0.1329 0.6277 1
S S4 32 0.0382 0.1790 0.2967 1
S S5 32 0.1571 0.1777 0.0318 1
S S6 16 0.1473 0.7500 0.3750 1
O O7 8 0.0000 0.0000 0.0000 1
] | 1.903 | 0.0 | 0.4442 | 0.0 |
MP | TaSnRh | data_[Ta4Sn4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2031]
_cell_length_b [6.2031]
_cell_length_c [6.2031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TaSnRh]
_chemical_formula_sum '[Ta4 Sn4 Rh4]'
_cell_volume [238.6868]
_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
[
Ta Ta0 4 0.0000 0.0000 0.5000 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.2500 0.2500 0.7500 1
] | 1.059 | 0.0 | 0.3254 | 0.0 |
MP | LiV4(PO4)3 | data_[Li4V16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.7119]
_cell_length_b [15.0306]
_cell_length_c [10.2435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiV4(PO4)3]
_chemical_formula_sum '[Li4 V16 P12 O48]'
_cell_volume [1033.4079]
_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 0.0243 0.2476 1
V V1 8 0.2464 0.2944 0.2499 1
V V2 4 0.0000 0.3664 0.9375 1
V V3 4 0.0000 0.3695 0.5594 1
P P4 4 0.0000 0.1848 0.0375 1
P P5 4 0.0000 0.1850 0.4640 1
P P6 4 0.0000 0.4778 0.2956 1
O O7 8 0.1855 0.1336 0.0759 1
O O8 8 0.1856 0.1337 0.4259 1
O O9 8 0.1956 0.4318 0.2490 1
O O10 4 0.0000 0.2160 0.6134 1
O O11 4 0.0000 0.2161 0.8882 1
O O12 4 0.0000 0.2789 0.3886 1
O O13 4 0.0000 0.2791 0.1118 1
O O14 4 0.0000 0.4239 0.7476 1
O O15 4 0.0000 0.4885 0.4478 1
] | 1.679 | 0.082 | 0.4172 | 0.0798 |
MP | ZnH22C5N18O17 | data_[Zn2H44C10N36O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4017]
_cell_length_b [11.7611]
_cell_length_c [12.7151]
_cell_angle_alpha [101.7287]
_cell_angle_beta [101.9666]
_cell_angle_gamma [103.7099]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH22C5N18O17]
_chemical_formula_sum '[Zn2 H44 C10 N36 O34]'
_cell_volume [1288.2390]
_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
[
Zn Zn0 2 0.4419 0.2161 0.1895 1
H H1 2 0.0129 0.0957 0.4310 1
H H2 2 0.0304 0.1059 0.2290 1
H H3 2 0.0310 0.8377 0.0375 1
H H4 2 0.0880 0.0379 0.6252 1
H H5 2 0.1154 0.2443 0.6051 1
H H6 2 0.1519 0.3921 0.8767 1
H H7 2 0.1886 0.8127 0.9120 1
H H8 2 0.2076 0.0719 0.8265 1
H H9 2 0.2348 0.9571 0.9822 1
H H10 2 0.2447 0.3923 0.0032 1
H H11 2 0.2449 0.9367 0.6994 1
H H12 2 0.2543 0.1951 0.5927 1
H H13 2 0.2653 0.7369 0.6830 1
H H14 2 0.2762 0.5986 0.0211 1
H H15 2 0.2797 0.2289 0.3505 1
H H16 2 0.2804 0.0865 0.2997 1
H H17 2 0.3079 0.2130 0.8840 1
H H18 2 0.3765 0.8005 0.6144 1
H H19 2 0.3925 0.4359 0.2416 1
H H20 2 0.4141 0.4433 0.8137 1
H H21 2 0.4454 0.5566 0.6696 1
H H22 2 0.4947 0.8436 0.0530 1
C C23 2 0.1168 0.5185 0.3726 1
C C24 2 0.1177 0.1614 0.1038 1
C C25 2 0.3136 0.7948 0.2874 1
C C26 2 0.3896 0.6037 0.9007 1
C C27 2 0.4499 0.9931 0.8300 1
N N28 2 0.0224 0.8619 0.9641 1
N N29 2 0.0349 0.5982 0.4050 1
N N30 2 0.0610 0.4401 0.2598 1
N N31 2 0.1260 0.1421 0.2064 1
N N32 2 0.1508 0.8881 0.9230 1
N N33 2 0.1957 0.7780 0.1954 1
N N34 2 0.2386 0.5009 0.4440 1
N N35 2 0.2569 0.4192 0.9331 1
N N36 2 0.2696 0.1647 0.2793 1
N N37 2 0.3036 0.1361 0.8269 1
N N38 2 0.3118 0.5471 0.9627 1
N N39 2 0.3244 0.8882 0.3873 1
N N40 2 0.3424 0.9178 0.7370 1
N N41 2 0.3624 0.8047 0.6928 1
N N42 2 0.4245 0.5324 0.8173 1
N N43 2 0.4252 0.7362 0.2957 1
N N44 2 0.4301 0.0994 0.8746 1
N N45 2 0.4919 0.4125 0.2481 1
O O46 2 0.0486 0.6436 0.5054 1
O O47 2 0.0505 0.3773 0.6731 1
O O48 2 0.0552 0.9580 0.6410 1
O O49 2 0.0747 0.6218 0.7710 1
O O50 2 0.1113 0.8470 0.2074 1
O O51 2 0.1427 0.1719 0.5717 1
O O52 2 0.1508 0.4386 0.2007 1
O O53 2 0.1721 0.6992 0.1056 1
O O54 2 0.2355 0.1990 0.0717 1
O O55 2 0.2720 0.8535 0.4605 1
O O56 2 0.2898 0.4158 0.4075 1
O O57 2 0.2935 0.5699 0.5412 1
O O58 2 0.3856 0.9953 0.3917 1
O O59 2 0.4252 0.7186 0.9184 1
O O60 2 0.4264 0.6562 0.2147 1
O O61 2 0.4341 0.0364 0.1250 1
O O62 2 0.4766 0.2306 0.6105 1
] | 0.905 | 0.482 | 0.2971 | 0.2887 |
MP | Tb(BO2)3 | data_[Tb16B48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0766]
_cell_length_b [7.4456]
_cell_length_c [12.3574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb(BO2)3]
_chemical_formula_sum '[Tb16 B48 O96]'
_cell_volume [1479.1787]
_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
[
Tb Tb0 4 0.0485 0.2500 0.0875 1
Tb Tb1 4 0.1202 0.7500 0.5078 1
Tb Tb2 4 0.1276 0.7500 0.2303 1
Tb Tb3 4 0.1721 0.2500 0.4335 1
B B4 8 0.0312 0.0610 0.3218 1
B B5 8 0.0573 0.0728 0.8450 1
B B6 8 0.1097 0.0768 0.6436 1
B B7 8 0.1530 0.5770 0.9819 1
B B8 8 0.2173 0.0703 0.8133 1
B B9 8 0.2425 0.0686 0.1281 1
O O10 8 0.0208 0.5205 0.2092 1
O O11 8 0.0484 0.5646 0.6226 1
O O12 8 0.0701 0.5572 0.9318 1
O O13 8 0.0959 0.5406 0.3761 1
O O14 8 0.1289 0.0726 0.7652 1
O O15 8 0.1647 0.0635 0.0646 1
O O16 8 0.1849 0.0350 0.5779 1
O O17 8 0.2180 0.5634 0.8985 1
O O18 8 0.2238 0.5193 0.2303 1
O O19 4 0.0480 0.2500 0.8964 1
O O20 4 0.0645 0.2500 0.3029 1
O O21 4 0.0779 0.2500 0.6070 1
O O22 4 0.1591 0.7500 0.0386 1
O O23 4 0.2245 0.7500 0.6371 1
O O24 4 0.2445 0.2500 0.8542 1
] | 5.583 | 0.0 | 0.7009 | 0.0 |
MP | RbLiSO4 | data_[Rb20Li20S20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.3240]
_cell_length_b [9.5627]
_cell_length_c [44.5918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [RbLiSO4]
_chemical_formula_sum '[Rb20 Li20 S20 O80]'
_cell_volume [2254.5154]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0744 0.2429 0.8000 1
Rb Rb1 2 0.1780 0.2588 0.9009 1
Rb Rb2 2 0.2304 0.2459 0.0007 1
Rb Rb3 2 0.3262 0.2583 0.0999 1
Rb Rb4 2 0.4697 0.2443 0.1999 1
Rb Rb5 2 0.5304 0.2564 0.3003 1
Rb Rb6 2 0.6299 0.2426 0.3997 1
Rb Rb7 2 0.7736 0.2563 0.4998 1
Rb Rb8 2 0.8774 0.2425 0.6009 1
Rb Rb9 2 0.9351 0.2532 0.7001 1
Li Li10 2 0.1403 0.4160 0.3642 1
Li Li11 2 0.2529 0.0830 0.4641 1
Li Li12 2 0.2879 0.4141 0.5640 1
Li Li13 2 0.3816 0.0854 0.6642 1
Li Li14 2 0.5534 0.4141 0.7638 1
Li Li15 2 0.5906 0.0853 0.8642 1
Li Li16 2 0.6762 0.4137 0.9641 1
Li Li17 2 0.8391 0.0825 0.0640 1
Li Li18 2 0.9530 0.4153 0.1642 1
Li Li19 2 0.9808 0.0882 0.2643 1
S S20 2 0.0250 0.4196 0.2417 1
S S21 2 0.0636 0.0813 0.3419 1
S S22 2 0.1557 0.4176 0.4417 1
S S23 2 0.3206 0.0821 0.5416 1
S S24 2 0.4270 0.4175 0.6415 1
S S25 2 0.4622 0.0790 0.7417 1
S S26 2 0.6214 0.4176 0.8416 1
S S27 2 0.7255 0.0829 0.9416 1
S S28 2 0.7608 0.4186 0.0416 1
S S29 2 0.8594 0.0820 0.1415 1
O O30 2 0.0007 0.0599 0.9510 1
O O31 2 0.0273 0.0367 0.6524 1
O O32 2 0.0597 0.0807 0.3084 1
O O33 2 0.1526 0.4023 0.4083 1
O O34 2 0.1606 0.2184 0.3540 1
O O35 2 0.1763 0.0353 0.0535 1
O O36 2 0.2004 0.0519 0.7492 1
O O37 2 0.2299 0.0337 0.8550 1
O O38 2 0.2342 0.2177 0.5532 1
O O39 2 0.2476 0.2855 0.4568 1
O O40 2 0.2763 0.0820 0.5081 1
O O41 2 0.2788 0.4623 0.1515 1
O O42 2 0.3012 0.4452 0.2500 1
O O43 2 0.3235 0.4638 0.9525 1
O O44 2 0.3473 0.2857 0.6554 1
O O45 2 0.3834 0.4054 0.6080 1
O O46 2 0.4556 0.0925 0.7083 1
O O47 2 0.4733 0.4658 0.3530 1
O O48 2 0.4980 0.4419 0.0491 1
O O49 2 0.5384 0.2818 0.8533 1
O O50 2 0.5589 0.2112 0.7564 1
O O51 2 0.5786 0.4160 0.8079 1
O O52 2 0.5791 0.0398 0.4506 1
O O53 2 0.5966 0.0637 0.5514 1
O O54 2 0.5999 0.0569 0.1500 1
O O55 2 0.6287 0.0403 0.2524 1
O O56 2 0.6413 0.2123 0.9560 1
O O57 2 0.6841 0.0987 0.9080 1
O O58 2 0.7021 0.4419 0.6509 1
O O59 2 0.7585 0.4178 0.0082 1
O O60 2 0.8006 0.0599 0.3496 1
O O61 2 0.8451 0.0917 0.1080 1
O O62 2 0.8548 0.2812 0.0540 1
O O63 2 0.8795 0.4582 0.7512 1
O O64 2 0.8928 0.4466 0.4486 1
O O65 2 0.8963 0.4388 0.8514 1
O O66 2 0.9291 0.4670 0.5547 1
O O67 2 0.9497 0.2903 0.2569 1
O O68 2 0.9601 0.2153 0.1553 1
O O69 2 0.9727 0.4024 0.2084 1
] | 5.118 | 0.011 | 0.679 | 0.0164 |
MP | KIn5S8 | data_[K2In10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2834]
_cell_length_b [3.9168]
_cell_length_c [9.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KIn5S8]
_chemical_formula_sum '[K2 In10 S16]'
_cell_volume [688.6730]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.5000 1
In In1 4 0.1448 0.5000 0.9080 1
In In2 4 0.2131 0.5000 0.3383 1
In In3 2 0.0000 0.0000 0.0000 1
S S4 4 0.0688 0.0000 0.7826 1
S S5 4 0.0854 0.5000 0.1244 1
S S6 4 0.1648 0.0000 0.4758 1
S S7 4 0.2375 0.0000 0.1527 1
] | 1.257 | 0.001 | 0.3581 | 0.0024 |
MP | MgO2 | data_[Mg4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [4.8982]
_cell_length_b [4.8982]
_cell_length_c [4.8982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MgO2]
_chemical_formula_sum '[Mg4 O8]'
_cell_volume [117.5164]
_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
O O1 8 0.0888 0.5888 0.9112 1
] | 3.734 | 0.015 | 0.6009 | 0.021 |
MP | SbS4N3 | data_[Sb1S4N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6300]
_cell_length_b [6.3392]
_cell_length_c [6.6942]
_cell_angle_alpha [111.7372]
_cell_angle_beta [91.3855]
_cell_angle_gamma [108.0449]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SbS4N3]
_chemical_formula_sum '[Sb1 S4 N3]'
_cell_volume [208.3836]
_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
[
Sb Sb0 1 0.0353 0.9073 0.0384 1
S S1 1 0.0541 0.0440 0.4478 1
S S2 1 0.1162 0.6138 0.4508 1
S S3 1 0.6608 0.0966 0.0757 1
S S4 1 0.6853 0.3335 0.9315 1
N N5 1 0.2171 0.9198 0.5375 1
N N6 1 0.3174 0.5091 0.4591 1
N N7 1 0.9138 0.5759 0.0593 1
] | 0.382 | 0.712 | 0.1712 | 0.3707 |
MP | KY(SeO3)2 | data_[K4Y4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6289]
_cell_length_b [5.8176]
_cell_length_c [8.8399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KY(SeO3)2]
_chemical_formula_sum '[K4 Y4 Se8 O24]'
_cell_volume [700.8981]
_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 0.1252 0.2500 0.5044 1
Y Y1 4 0.0976 0.7500 0.1913 1
Se Se2 4 0.0678 0.7500 0.7800 1
Se Se3 4 0.2048 0.2500 0.9879 1
O O4 8 0.0053 0.5195 0.7031 1
O O5 8 0.2082 0.0181 0.1093 1
O O6 4 0.0259 0.7500 0.9629 1
O O7 4 0.1760 0.7500 0.4208 1
] | 4.254 | 0.0 | 0.6329 | 0.0 |
MP | CsLu(NbCl3)6 | data_[Cs2Lu2Nb12Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [9.4063]
_cell_length_b [9.4063]
_cell_length_c [17.5067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CsLu(NbCl3)6]
_chemical_formula_sum '[Cs2 Lu2 Nb12 Cl36]'
_cell_volume [1341.4437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.2500 1
Lu Lu1 2 0.3333 0.6667 0.7500 1
Nb Nb2 12 0.0420 0.1972 0.5682 1
Cl Cl3 12 0.0490 0.2341 0.3400 1
Cl Cl4 12 0.0939 0.4517 0.6633 1
Cl Cl5 12 0.1383 0.4163 0.0015 1
] | 0.946 | 0.0 | 0.3049 | 0.0 |
MP | KP4(WO4)8 | data_[K2P8W16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.7116]
_cell_length_b [10.8769]
_cell_length_c [10.3299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KP4(WO4)8]
_chemical_formula_sum '[K2 P8 W16 O64]'
_cell_volume [1334.4312]
_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 0.3065 0.5000 0.9993 1
P P1 4 0.1645 0.2482 0.8699 1
P P2 2 0.0839 0.5000 0.1301 1
P P3 2 0.0860 0.0000 0.1291 1
W W4 4 0.2376 0.2497 0.5909 1
W W5 4 0.2799 0.2486 0.2497 1
W W6 2 0.0095 0.0000 0.4073 1
W W7 2 0.0114 0.5000 0.4102 1
W W8 2 0.4686 0.5000 0.7495 1
W W9 2 0.4689 0.0000 0.7525 1
O O10 4 0.0931 0.1323 0.8378 1
O O11 4 0.0956 0.3687 0.8376 1
O O12 4 0.1250 0.3772 0.5000 1
O O13 4 0.1296 0.1267 0.5044 1
O O14 4 0.1555 0.3833 0.1620 1
O O15 4 0.1569 0.1173 0.1616 1
O O16 4 0.2281 0.2514 0.7833 1
O O17 4 0.2570 0.2518 0.0378 1
O O18 4 0.2688 0.2510 0.4204 1
O O19 4 0.3607 0.3760 0.6923 1
O O20 4 0.3650 0.1230 0.6920 1
O O21 4 0.3857 0.3730 0.3046 1
O O22 4 0.3873 0.1273 0.3084 1
O O23 2 0.0215 0.0000 0.2134 1
O O24 2 0.0223 0.5000 0.2213 1
O O25 2 0.4802 0.5000 0.5829 1
O O26 2 0.4817 0.0000 0.5762 1
O O27 2 0.4920 0.0000 0.9619 1
O O28 2 0.4925 0.5000 0.9610 1
] | 1.247 | 0.011 | 0.3565 | 0.0164 |
MP | U2H12C2S3(NO8)2 | data_[U4H24C4S6N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7635]
_cell_length_b [9.9600]
_cell_length_c [9.9860]
_cell_angle_alpha [89.8030]
_cell_angle_beta [84.0915]
_cell_angle_gamma [89.8401]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [U2H12C2S3(NO8)2]
_chemical_formula_sum '[U4 H24 C4 S6 N4 O32]'
_cell_volume [866.9746]
_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
[
U U0 1 0.4941 0.2585 0.8594 1
U U1 1 0.4970 0.8656 0.4747 1
U U2 1 0.7364 0.7495 0.9479 1
U U3 1 0.7373 0.3677 0.3409 1
H H4 1 0.0033 0.8667 0.6710 1
H H5 1 0.0320 0.1449 0.0169 1
H H6 1 0.0503 0.3831 0.7232 1
H H7 1 0.0544 0.0998 0.7193 1
H H8 1 0.0664 0.1536 0.2552 1
H H9 1 0.0796 0.6256 0.7273 1
H H10 1 0.0803 0.6084 0.0780 1
H H11 1 0.1087 0.3789 0.5567 1
H H12 1 0.1288 0.9987 0.9993 1
H H13 1 0.1344 0.6224 0.5486 1
H H14 1 0.1399 0.9313 0.5594 1
H H15 1 0.1524 0.9898 0.2417 1
H H16 1 0.1905 0.4561 0.2438 1
H H17 1 0.2048 0.6325 0.2782 1
H H18 1 0.2152 0.4999 0.0111 1
H H19 1 0.2487 0.1303 0.1592 1
H H20 1 0.2553 0.5470 0.6611 1
H H21 1 0.2557 0.6637 0.0268 1
H H22 1 0.3674 0.5424 0.2017 1
H H23 1 0.8603 0.0691 0.6873 1
H H24 1 0.9410 0.4521 0.6145 1
H H25 1 0.9570 0.0056 0.0885 1
H H26 1 0.9653 0.9032 0.5132 1
H H27 1 0.9911 0.1420 0.5586 1
C C28 1 0.1363 0.5674 0.6436 1
C C29 1 0.1370 0.0850 0.1896 1
C C30 1 0.2426 0.5514 0.2090 1
C C31 1 0.9795 0.0713 0.6431 1
S S32 1 0.3839 0.2185 0.5189 1
S S33 1 0.3860 0.9045 0.8368 1
S S34 1 0.6199 0.0596 0.1559 1
S S35 1 0.6211 0.5611 0.6575 1
S S36 1 0.8401 0.7198 0.2919 1
S S37 1 0.8494 0.3975 0.9805 1
N N38 1 0.0248 0.9345 0.5928 1
N N39 1 0.0540 0.4372 0.6338 1
N N40 1 0.0588 0.0571 0.0659 1
N N41 1 0.1953 0.5831 0.0725 1
O O42 1 0.2744 0.2898 0.4442 1
O O43 1 0.2802 0.8360 0.9379 1
O O44 1 0.3228 0.7989 0.4181 1
O O45 1 0.3268 0.3334 0.9540 1
O O46 1 0.3568 0.0526 0.8478 1
O O47 1 0.3580 0.0697 0.5133 1
O O48 1 0.3593 0.8597 0.6985 1
O O49 1 0.3621 0.2615 0.6636 1
O O50 1 0.5190 0.9916 0.2634 1
O O51 1 0.5196 0.4822 0.7569 1
O O52 1 0.5221 0.1274 0.0632 1
O O53 1 0.5257 0.6417 0.5726 1
O O54 1 0.5478 0.2435 0.4663 1
O O55 1 0.5513 0.8792 0.8556 1
O O56 1 0.5740 0.6635 0.0327 1
O O57 1 0.5793 0.4512 0.2754 1
O O58 1 0.6536 0.1841 0.7595 1
O O59 1 0.6627 0.9350 0.5406 1
O O60 1 0.6732 0.7516 0.3235 1
O O61 1 0.6846 0.3654 0.9712 1
O O62 1 0.7203 0.6520 0.7294 1
O O63 1 0.7208 0.1583 0.2150 1
O O64 1 0.7228 0.9596 0.0795 1
O O65 1 0.7233 0.4684 0.5717 1
O O66 1 0.8681 0.5797 0.3380 1
O O67 1 0.8755 0.7229 0.1407 1
O O68 1 0.8783 0.5389 0.9316 1
O O69 1 0.8801 0.3906 0.1251 1
O O70 1 0.9035 0.2913 0.4036 1
O O71 1 0.9046 0.8298 0.8605 1
O O72 1 0.9396 0.8141 0.3522 1
O O73 1 0.9544 0.3059 0.9011 1
] | 1.903 | 0.098 | 0.4442 | 0.0914 |
MP | LiMn2O3F | data_[Li4Mn8O12F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.3830]
_cell_length_b [4.9384]
_cell_length_c [5.7963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiMn2O3F]
_chemical_formula_sum '[Li4 Mn8 O12 F4]'
_cell_volume [297.2103]
_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 0.0878 0.4687 0.2547 1
Mn Mn1 4 0.0097 0.0188 0.5065 1
Mn Mn2 4 0.2318 0.5410 0.7433 1
O O3 4 0.0702 0.7629 0.7499 1
O O4 4 0.0970 0.8433 0.2529 1
O O5 4 0.1765 0.2778 0.4944 1
F F6 4 0.1549 0.2831 0.9983 1
] | 0.544 | 0.086 | 0.2167 | 0.0827 |
MP | Ge3Pb3O10 | data_[Ge18Pb18O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.8849]
_cell_length_b [15.8849]
_cell_length_c [7.4079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ge3Pb3O10]
_chemical_formula_sum '[Ge18 Pb18 O60]'
_cell_volume [1618.8168]
_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
[
Ge Ge0 18 0.0444 0.2203 0.9781 1
Pb Pb1 18 0.0476 0.2567 0.4633 1
O O2 18 0.0023 0.2535 0.7859 1
O O3 18 0.0176 0.4543 0.8030 1
O O4 18 0.0546 0.8767 0.8989 1
O O5 6 0.0000 0.0000 0.4162 1
] | 2.752 | 0.333 | 0.5279 | 0.2246 |
MP | BaCaMg14O16 | data_[Ba1Ca1Mg14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.8010]
_cell_length_b [8.8010]
_cell_length_c [4.5401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaCaMg14O16]
_chemical_formula_sum '[Ba1 Ca1 Mg14 O16]'
_cell_volume [351.6686]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2545 0.5000 1
Mg Mg3 4 0.2363 0.5000 0.5000 1
Mg Mg4 4 0.2453 0.2453 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
O O6 4 0.0000 0.2581 0.0000 1
O O7 4 0.2209 0.5000 0.0000 1
O O8 4 0.2503 0.2503 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.875 | 0.201 | 0.2912 | 0.1566 |
MP | CuSiH18C7S3I | data_[Cu4Si4H72C28S12I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7912]
_cell_length_b [13.3805]
_cell_length_c [13.7676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuSiH18C7S3I]
_chemical_formula_sum '[Cu4 Si4 H72 C28 S12 I4]'
_cell_volume [1767.1060]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1850 0.1322 0.2324 1
Cu Cu1 4 0.4449 0.0194 0.0938 1
H H2 4 0.0259 0.7262 0.3511 1
H H3 4 0.0422 0.2250 0.7685 1
H H4 4 0.0533 0.5221 0.6769 1
H H5 4 0.0569 0.6617 0.2446 1
H H6 4 0.1055 0.0407 0.0752 1
H H7 4 0.1300 0.7092 0.6083 1
H H8 4 0.1563 0.6352 0.5041 1
H H9 4 0.1923 0.5477 0.0837 1
H H10 4 0.2586 0.2233 0.0975 1
H H11 4 0.2918 0.7162 0.5665 1
H H12 4 0.3029 0.1629 0.4062 1
H H13 4 0.3106 0.0535 0.5834 1
H H14 4 0.3149 0.2117 0.7128 1
H H15 4 0.3428 0.7202 0.3959 1
H H16 4 0.3442 0.5652 0.0322 1
H H17 4 0.3610 0.0491 0.3594 1
H H18 4 0.4202 0.6753 0.8462 1
H H19 4 0.4912 0.2348 0.5402 1
C C20 4 0.0204 0.2055 0.2256 1
C C21 4 0.1401 0.0165 0.1528 1
C C22 4 0.2059 0.6669 0.5759 1
C C23 4 0.2630 0.5117 0.0414 1
C C24 4 0.2686 0.0941 0.3637 1
C C25 4 0.3076 0.2146 0.1765 1
C C26 4 0.4416 0.7460 0.8867 1
S S27 4 0.1523 0.0233 0.4245 1
S S28 4 0.2845 0.5689 0.6595 1
S S29 4 0.4806 0.1640 0.1844 1
I I30 4 0.3148 0.0665 0.9064 1
] | 3.038 | 0.107 | 0.5512 | 0.0978 |
MP | MgInBr3 | data_[Mg4In4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6423]
_cell_length_b [4.0105]
_cell_length_c [15.6590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgInBr3]
_chemical_formula_sum '[Mg4 In4 Br12]'
_cell_volume [605.5354]
_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 0.1615 0.2500 0.4467 1
In In1 4 0.0284 0.7500 0.1756 1
Br Br2 4 0.0201 0.2500 0.5991 1
Br Br3 4 0.1749 0.2500 0.0026 1
Br Br4 4 0.2262 0.7500 0.7934 1
] | 2.236 | 0.011 | 0.4801 | 0.0164 |
MP | SmAgH4C2SO10 | data_[Sm4Ag4H16C8S4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6962]
_cell_length_b [14.2047]
_cell_length_c [9.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmAgH4C2SO10]
_chemical_formula_sum '[Sm4 Ag4 H16 C8 S4 O40]'
_cell_volume [854.4117]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2258 0.5902 0.2859 1
Ag Ag1 4 0.2843 0.2454 0.7270 1
H H2 4 0.0904 0.0977 0.9016 1
H H3 4 0.2025 0.0234 0.4774 1
H H4 4 0.3236 0.0987 0.9535 1
H H5 4 0.3988 0.0501 0.5895 1
C C6 4 0.1233 0.7217 0.9831 1
C C7 4 0.3512 0.7367 0.0254 1
S S8 4 0.2720 0.5266 0.6923 1
O O9 4 0.0358 0.6669 0.0621 1
O O10 4 0.0415 0.7304 0.3715 1
O O11 4 0.1191 0.0319 0.2587 1
O O12 4 0.1663 0.5727 0.5548 1
O O13 4 0.2229 0.0909 0.8648 1
O O14 4 0.2740 0.0123 0.5774 1
O O15 4 0.3621 0.5964 0.8002 1
O O16 4 0.4314 0.0376 0.1478 1
O O17 4 0.4316 0.6910 0.1386 1
O O18 4 0.4392 0.7059 0.4494 1
] | 2.556 | 0.065 | 0.5107 | 0.0667 |
MP | Fe2BO4 | data_[Fe16B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.3483]
_cell_length_b [9.4741]
_cell_length_c [9.3716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Fe2BO4]
_chemical_formula_sum '[Fe16 B8 O32]'
_cell_volume [563.6316]
_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
[
Fe Fe0 2 0.1659 0.4436 0.4996 1
Fe Fe1 2 0.1664 0.1869 0.0008 1
Fe Fe2 2 0.4139 0.3162 0.7714 1
Fe Fe3 2 0.4146 0.0592 0.2853 1
Fe Fe4 2 0.6649 0.1854 0.0056 1
Fe Fe5 2 0.6652 0.4438 0.4936 1
Fe Fe6 2 0.9155 0.0547 0.2862 1
Fe Fe7 2 0.9157 0.3194 0.7701 1
B B8 2 0.1560 0.1256 0.5547 1
B B9 2 0.4218 0.3762 0.2241 1
B B10 2 0.6772 0.1268 0.5531 1
B B11 2 0.9090 0.3759 0.2258 1
O O12 2 0.1482 0.0016 0.1335 1
O O13 2 0.1493 0.1159 0.4081 1
O O14 2 0.1621 0.3667 0.9075 1
O O15 2 0.1697 0.2546 0.6200 1
O O16 2 0.4157 0.1304 0.8888 1
O O17 2 0.4164 0.2448 0.1546 1
O O18 2 0.4255 0.3799 0.3701 1
O O19 2 0.4260 0.4993 0.6455 1
O O20 2 0.6634 0.3675 0.9112 1
O O21 2 0.6694 0.2568 0.6191 1
O O22 2 0.6808 0.0005 0.6329 1
O O23 2 0.6821 0.1175 0.4074 1
O O24 2 0.9039 0.3821 0.3715 1
O O25 2 0.9061 0.4989 0.1451 1
O O26 2 0.9136 0.1310 0.8829 1
O O27 2 0.9147 0.2433 0.1582 1
] | 1.119 | 0.021 | 0.3357 | 0.0275 |
MP | CsUP3O11 | data_[Cs4U4P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1284]
_cell_length_b [11.1399]
_cell_length_c [13.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsUP3O11]
_chemical_formula_sum '[Cs4 U4 P12 O44]'
_cell_volume [1041.9899]
_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 0.3356 0.0053 0.6108 1
U U1 4 0.1559 0.7311 0.3267 1
P P2 4 0.2839 0.2004 0.8863 1
P P3 4 0.2906 0.1389 0.0954 1
P P4 4 0.3197 0.6281 0.6084 1
O O5 4 0.1024 0.5851 0.2692 1
O O6 4 0.1062 0.1883 0.7967 1
O O7 4 0.1368 0.2183 0.1175 1
O O8 4 0.2157 0.6217 0.8836 1
O O9 4 0.2393 0.1169 0.9750 1
O O10 4 0.2482 0.6519 0.4962 1
O O11 4 0.2592 0.0053 0.1346 1
O O12 4 0.2610 0.7137 0.6795 1
O O13 4 0.3641 0.1805 0.4259 1
O O14 4 0.4459 0.1158 0.8555 1
O O15 4 0.4992 0.1777 0.1392 1
] | 2.362 | 0.0 | 0.4925 | 0.0 |
MP | FeSO10 | data_[Fe18S18O180]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [23.2209]
_cell_length_b [23.2209]
_cell_length_c [7.9022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [FeSO10]
_chemical_formula_sum '[Fe18 S18 O180]'
_cell_volume [3690.0954]
_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
[
Fe Fe0 18 0.0017 0.7200 0.9977 1
S S1 18 0.0706 0.2588 0.6717 1
O O2 18 0.0005 0.4319 0.3037 1
O O3 18 0.0025 0.9445 0.0378 1
O O4 18 0.0032 0.6954 0.7763 1
O O5 18 0.0043 0.0590 0.5370 1
O O6 18 0.0191 0.2384 0.8120 1
O O7 18 0.0363 0.2201 0.5214 1
O O8 18 0.0367 0.2197 0.1365 1
O O9 18 0.0735 0.5049 0.8625 1
O O10 18 0.0840 0.5429 0.3896 1
O O11 18 0.1001 0.5547 0.9586 1
] | 0.417 | 0.615 | 0.1817 | 0.3381 |
MP | Li4Ti3Mn4Cr2O18 | data_[Li8Ti6Mn8Cr4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.9359]
_cell_length_b [9.1005]
_cell_length_c [25.2887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li4Ti3Mn4Cr2O18]
_chemical_formula_sum '[Li8 Ti6 Mn8 Cr4 O36]'
_cell_volume [675.6604]
_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 0.0505 0.7087 1
Li Li1 2 0.0000 0.0669 0.4952 1
Li Li2 2 0.0000 0.4324 0.4972 1
Li Li3 2 0.0000 0.4439 0.3043 1
Ti Ti4 2 0.0000 0.2454 0.6049 1
Ti Ti5 2 0.0000 0.2472 0.3935 1
Ti Ti6 2 0.5000 0.3967 0.6953 1
Mn Mn7 2 0.0000 0.2261 0.8131 1
Mn Mn8 2 0.0000 0.2622 0.1893 1
Mn Mn9 2 0.5000 0.1085 0.0866 1
Mn Mn10 2 0.5000 0.3904 0.9129 1
Cr Cr11 2 0.0000 0.2499 0.9997 1
Cr Cr12 2 0.5000 0.1030 0.3055 1
O O13 2 0.0000 0.0310 0.5872 1
O O14 2 0.0000 0.0673 0.3592 1
O O15 2 0.0000 0.1361 0.2557 1
O O16 2 0.0000 0.2468 0.0789 1
O O17 2 0.0000 0.2513 0.9207 1
O O18 2 0.0000 0.3645 0.7429 1
O O19 2 0.0000 0.4288 0.6422 1
O O20 2 0.0000 0.4716 0.4117 1
O O21 2 0.5000 0.0987 0.0085 1
O O22 2 0.5000 0.1098 0.7844 1
O O23 2 0.5000 0.1386 0.1617 1
O O24 2 0.5000 0.1981 0.6615 1
O O25 2 0.5000 0.2136 0.4419 1
O O26 2 0.5000 0.2855 0.5590 1
O O27 2 0.5000 0.3072 0.3395 1
O O28 2 0.5000 0.3560 0.8381 1
O O29 2 0.5000 0.3920 0.2102 1
O O30 2 0.5000 0.4013 0.9905 1
] | 0.432 | 0.143 | 0.186 | 0.1217 |
MP | Zn(InS2)2 | data_[Zn8In16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7523]
_cell_length_b [10.7523]
_cell_length_c [10.7523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn8 In16 S32]'
_cell_volume [1243.1034]
_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
[
Zn Zn0 8 0.0000 0.0000 0.0000 1
In In1 16 0.1250 0.1250 0.6250 1
S S2 32 0.1206 0.1206 0.3794 1
] | 1.122 | 0.014 | 0.3362 | 0.0199 |
MP | RbScBP2HO9 | data_[Rb2Sc2B2P4H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3982]
_cell_length_b [8.5192]
_cell_length_c [8.5195]
_cell_angle_alpha [87.2485]
_cell_angle_beta [86.5634]
_cell_angle_gamma [80.2974]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbScBP2HO9]
_chemical_formula_sum '[Rb2 Sc2 B2 P4 H2 O18]'
_cell_volume [385.2126]
_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 0.2788 0.8777 0.6735 1
Sc Sc1 2 0.2794 0.8014 0.1920 1
B B2 2 0.1158 0.4387 0.2755 1
P P3 2 0.1912 0.3053 0.5829 1
P P4 2 0.2115 0.1950 0.0621 1
H H5 2 0.4155 0.4831 0.1339 1
O O6 2 0.0276 0.7897 0.3958 1
O O7 2 0.0471 0.1641 0.9312 1
O O8 2 0.0478 0.3320 0.1604 1
O O9 2 0.1217 0.4686 0.6650 1
O O10 2 0.2526 0.3400 0.4037 1
O O11 2 0.2698 0.0466 0.1749 1
O O12 2 0.2846 0.5440 0.2011 1
O O13 2 0.4356 0.2127 0.6450 1
O O14 2 0.4604 0.2500 0.0017 1
] | 4.806 | 0.0 | 0.6632 | 0.0 |
MP | KCr(MoO4)2 | data_[K4Cr4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.1335]
_cell_length_b [5.7638]
_cell_length_c [9.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KCr(MoO4)2]
_chemical_formula_sum '[K4 Cr4 Mo8 O32]'
_cell_volume [845.7375]
_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 0.1849 0.2500 1
Cr Cr1 4 0.2500 0.2500 0.5000 1
Mo Mo2 8 0.1502 0.2712 0.7647 1
O O3 8 0.0474 0.2190 0.6079 1
O O4 8 0.1491 0.4475 0.3542 1
O O5 8 0.1786 0.0387 0.9163 1
O O6 8 0.2202 0.2763 0.6789 1
] | 2.963 | 0.0 | 0.5453 | 0.0 |
MP | Gd3SOF5 | data_[Gd6S2O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [Pm]
_cell_length_a [9.5340]
_cell_length_b [3.7518]
_cell_length_c [9.5950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Gd3SOF5]
_chemical_formula_sum '[Gd6 S2 O2 F10]'
_cell_volume [298.6938]
_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
[
Gd Gd0 1 0.1235 0.5000 0.7148 1
Gd Gd1 1 0.2956 0.5000 0.4031 1
Gd Gd2 1 0.4182 0.0000 0.1347 1
Gd Gd3 1 0.5948 0.5000 0.8961 1
Gd Gd4 1 0.7014 0.0000 0.5844 1
Gd Gd5 1 0.8663 0.0000 0.2710 1
S S6 1 0.3291 0.0000 0.6674 1
S S7 1 0.6727 0.5000 0.3379 1
O O8 1 0.4362 0.0000 0.3874 1
O O9 1 0.6166 0.0000 0.0520 1
F F10 1 0.0449 0.5000 0.4331 1
F F11 1 0.1125 0.0000 0.2732 1
F F12 1 0.1589 0.0000 0.8801 1
F F13 1 0.2719 0.5000 0.1494 1
F F14 1 0.3783 0.5000 0.9529 1
F F15 1 0.5689 0.5000 0.6249 1
F F16 1 0.7247 0.0000 0.8375 1
F F17 1 0.8545 0.5000 0.1179 1
F F18 1 0.8792 0.5000 0.7162 1
F F19 1 0.9518 0.0000 0.5660 1
] | 1.962 | 0.0 | 0.4509 | 0.0 |
MP | BaC2 | data_[Ba4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6609]
_cell_length_b [4.7773]
_cell_length_c [8.3407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2065]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaC2]
_chemical_formula_sum '[Ba4 C8]'
_cell_volume [286.4689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1898 0.2500 1
C C1 8 0.2396 0.3463 0.9455 1
] | 2.129 | 0.147 | 0.469 | 0.1243 |
MP | ZnMoRu2 | data_[Zn2Mo2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4531]
_cell_length_b [10.1486]
_cell_length_c [14.3216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZnMoRu2]
_chemical_formula_sum '[Zn2 Mo2 Ru4]'
_cell_volume [1373.9466]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Mo Mo1 2 0.0000 0.5000 0.5000 1
Ru Ru2 4 0.2222 0.5000 0.5000 1
] | 0.376 | 3.175 | 0.1693 | 0.8102 |
MP | CrP2O7 | data_[Cr2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.8010]
_cell_length_b [8.0245]
_cell_length_c [6.9727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CrP2O7]
_chemical_formula_sum '[Cr2 P4 O14]'
_cell_volume [257.8623]
_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 0.2803 0.9948 0.2725 1
P P1 2 0.1130 0.3121 0.4919 1
P P2 2 0.2662 0.7289 0.8962 1
O O3 2 0.0698 0.5771 0.9067 1
O O4 2 0.0809 0.8579 0.7302 1
O O5 2 0.0820 0.8213 0.3664 1
O O6 2 0.2205 0.1344 0.4881 1
O O7 2 0.3549 0.4421 0.5392 1
O O8 2 0.3602 0.8282 0.0865 1
O O9 2 0.4724 0.1737 0.1715 1
] | 0.595 | 0.025 | 0.2295 | 0.0315 |
MP | PrPS4 | data_[Pr16P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.0991]
_cell_length_b [11.0991]
_cell_length_c [19.5237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [PrPS4]
_chemical_formula_sum '[Pr16 P16 S64]'
_cell_volume [2405.1371]
_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
[
Pr Pr0 8 0.0000 0.0000 0.0000 1
Pr Pr1 8 0.0000 0.0000 0.2500 1
P P2 16 0.0371 0.2500 0.3750 1
S S3 32 0.0657 0.2486 0.9622 1
S S4 32 0.0934 0.1355 0.1263 1
] | 2.296 | 0.0 | 0.4861 | 0.0 |
MP | LiFeSiO4 | data_[Li6Fe6Si6O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [7.4994]
_cell_length_b [7.4994]
_cell_length_c [9.6224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li6 Fe6 Si6 O24]'
_cell_volume [468.6740]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0527 0.2575 0.2521 1
Fe Fe1 6 0.0594 0.6012 0.4723 1
Si Si2 2 0.0000 0.0000 0.0064 1
Si Si3 2 0.3333 0.6667 0.1694 1
Si Si4 2 0.3333 0.6667 0.7770 1
O O5 6 0.0994 0.5051 0.8294 1
O O6 6 0.1095 0.8716 0.4420 1
O O7 6 0.1379 0.6887 0.1170 1
O O8 2 0.0000 0.0000 0.1735 1
O O9 2 0.3333 0.6667 0.3455 1
O O10 2 0.3333 0.6667 0.5995 1
] | 2.333 | 0.099 | 0.4897 | 0.0922 |
MP | Tm3TaO7 | data_[Tm12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3810]
_cell_length_b [10.4580]
_cell_length_c [7.4866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tm3TaO7]
_chemical_formula_sum '[Tm12 Ta4 O28]'
_cell_volume [577.8911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.2476 0.5198 0.4699 1
Tm Tm1 4 0.0149 0.7500 0.7971 1
Ta Ta2 4 0.0017 0.7500 0.2514 1
O O3 8 0.0376 0.6237 0.0448 1
O O4 8 0.0400 0.1106 0.5832 1
O O5 8 0.2437 0.1158 0.2325 1
O O6 4 0.2493 0.7500 0.3398 1
] | 3.595 | 0.025 | 0.5917 | 0.0315 |
MP | RbPuP2S7 | data_[Rb4Pu4P8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pu 1.2800 1.7500 0.9675
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9510]
_cell_length_b [12.5422]
_cell_length_c [9.0941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbPuP2S7]
_chemical_formula_sum '[Rb4 Pu4 P8 S28]'
_cell_volume [1134.9535]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1060 0.6952 0.1329 1
Pu Pu1 4 0.3601 0.1408 0.6071 1
P P2 4 0.2303 0.1039 0.9757 1
P P3 4 0.3181 0.5351 0.8029 1
S S4 4 0.1376 0.0595 0.7865 1
S S5 4 0.1401 0.2098 0.1113 1
S S6 4 0.1719 0.0274 0.4306 1
S S7 4 0.2551 0.5504 0.5767 1
S S8 4 0.3577 0.6903 0.8542 1
S S9 4 0.4104 0.1718 0.9237 1
S S10 4 0.4858 0.0569 0.3263 1
] | 0.237 | 0.0 | 0.1224 | 0.0 |
MP | CaCl2 | data_[Ca2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.3493]
_cell_length_b [6.5055]
_cell_length_c [4.2080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [CaCl2]
_chemical_formula_sum '[Ca2 Cl4]'
_cell_volume [173.8139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.2179 0.8249 0.5000 1
] | 5.398 | 0.001 | 0.6924 | 0.0024 |
MP | SrLiCrF6 | data_[Sr2Li2Cr2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.2872]
_cell_length_b [5.2872]
_cell_length_c [10.5152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [SrLiCrF6]
_chemical_formula_sum '[Sr2 Li2 Cr2 F12]'
_cell_volume [254.5690]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.3333 0.6667 0.7500 1
Cr Cr2 2 0.3333 0.6667 0.2500 1
F F3 12 0.0181 0.3737 0.3546 1
] | 4.364 | 0.0 | 0.6392 | 0.0 |
MP | NaCaAlOF6 | data_[Na4Ca4Al4O4F24]
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
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 [5.6142]
_cell_length_b [5.7205]
_cell_length_c [16.4117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCaAlOF6]
_chemical_formula_sum '[Na4 Ca4 Al4 O4 F24]'
_cell_volume [526.9106]
_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 0.2491 0.6622 0.7513 1
Ca Ca1 4 0.2472 0.2175 0.6110 1
Al Al2 4 0.2639 0.1985 0.8643 1
O O3 4 0.0851 0.5670 0.9951 1
F F4 4 0.0086 0.6226 0.1532 1
F F5 4 0.0821 0.5681 0.3459 1
F F6 4 0.2497 0.1619 0.9731 1
F F7 4 0.3058 0.2198 0.7518 1
F F8 4 0.4329 0.0245 0.3743 1
F F9 4 0.4583 0.5347 0.6350 1
] | 1.491 | 0.071 | 0.3924 | 0.0714 |
MP | La3Si2BO10 | data_[La24Si16B8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3064]
_cell_length_b [23.5305]
_cell_length_c [10.0140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [La3Si2BO10]
_chemical_formula_sum '[La24 Si16 B8 O80]'
_cell_volume [1721.6481]
_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
[
La La0 8 0.0933 0.1827 0.2331 1
La La1 8 0.1398 0.5719 0.5093 1
La La2 8 0.1737 0.6628 0.8660 1
Si Si3 8 0.1448 0.5785 0.1249 1
Si Si4 8 0.1834 0.7207 0.5613 1
B B5 8 0.1548 0.0277 0.7559 1
O O6 8 0.0337 0.0993 0.4598 1
O O7 8 0.0343 0.6727 0.6079 1
O O8 8 0.0776 0.0087 0.8706 1
O O9 8 0.1314 0.7125 0.0978 1
O O10 8 0.1316 0.2099 0.6521 1
O O11 8 0.1474 0.6097 0.2732 1
O O12 8 0.1635 0.5082 0.1406 1
O O13 8 0.1752 0.1054 0.0495 1
O O14 8 0.2026 0.7213 0.3970 1
O O15 8 0.2287 0.0808 0.7383 1
] | 4.438 | 0.0 | 0.6434 | 0.0 |
MP | LiBH7N | data_[Li4B4H28N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9984]
_cell_length_b [4.5114]
_cell_length_c [14.7056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiBH7N]
_chemical_formula_sum '[Li4 B4 H28 N4]'
_cell_volume [397.9483]
_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
[
Li Li0 4 0.1202 0.2500 0.4272 1
B B1 4 0.0807 0.2500 0.5974 1
H H2 8 0.0196 0.0707 0.1301 1
H H3 8 0.0731 0.0305 0.6464 1
H H4 4 0.0801 0.7500 0.4549 1
H H5 4 0.1057 0.7500 0.7881 1
H H6 4 0.2433 0.7500 0.0544 1
N N7 4 0.0801 0.7500 0.8571 1
] | 5.643 | 0.045 | 0.7036 | 0.0501 |
MP | K2CO3 | data_[K8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7318]
_cell_length_b [9.8704]
_cell_length_c [7.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CO3]
_chemical_formula_sum '[K8 C4 O12]'
_cell_volume [401.0538]
_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 0.2415 0.5816 0.6936 1
K K1 4 0.2580 0.2318 0.5246 1
C C2 4 0.2511 0.5841 0.2558 1
O O3 4 0.0625 0.6543 0.2758 1
O O4 4 0.2619 0.0433 0.8064 1
O O5 4 0.4282 0.6410 0.1892 1
] | 3.649 | 0.0 | 0.5953 | 0.0 |
MP | KCl | data_[K1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8392]
_cell_length_b [3.8392]
_cell_length_c [3.8392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KCl]
_chemical_formula_sum '[K1 Cl1]'
_cell_volume [56.5875]
_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 0.0000 0.0000 0.0000 1
Cl Cl1 1 0.5000 0.5000 0.5000 1
] | 4.8 | 0.078 | 0.6629 | 0.0768 |
MP | RbTlO | data_[Rb4Tl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6791]
_cell_length_b [3.7826]
_cell_length_c [6.5485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbTlO]
_chemical_formula_sum '[Rb4 Tl4 O4]'
_cell_volume [324.1929]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1261 0.0000 0.3447 1
Tl Tl1 4 0.1447 0.5000 0.8545 1
O O2 4 0.2493 0.0000 0.7880 1
] | 1.202 | 0.0 | 0.3494 | 0.0 |
MP | Na4Co2C4SO16 | data_[Na32Co16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [13.8633]
_cell_length_b [13.9275]
_cell_length_c [14.2928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na4Co2C4SO16]
_chemical_formula_sum '[Na32 Co16 C32 S8 O128]'
_cell_volume [2759.6690]
_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 16 0.0000 0.2127 0.5000 1
Na Na1 16 0.0377 0.2500 0.7500 1
Co Co2 16 0.1250 0.1250 0.1250 1
C C3 32 0.0900 0.0889 0.9138 1
S S4 8 0.0000 0.0000 0.5000 1
O O5 32 0.0208 0.1496 0.8972 1
O O6 32 0.0626 0.0631 0.5591 1
O O7 32 0.1053 0.1496 0.2637 1
O O8 32 0.1078 0.0199 0.8559 1
] | 0.017 | 0.089 | 0.0161 | 0.0849 |
MP | KSnAsS5 | data_[K4Sn4As4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.3385]
_cell_length_b [14.1530]
_cell_length_c [7.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [KSnAsS5]
_chemical_formula_sum '[K4 Sn4 As4 S20]'
_cell_volume [896.5146]
_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 0.1058 0.1605 0.5000 1
Sn Sn1 4 0.0000 0.5000 0.2679 1
As As2 4 0.1967 0.7221 0.0000 1
S S3 8 0.0480 0.6819 0.2348 1
S S4 4 0.1353 0.0896 0.0000 1
S S5 4 0.2081 0.4631 0.5000 1
S S6 4 0.2138 0.4772 0.0000 1
] | 1.806 | 0.0 | 0.4329 | 0.0 |
MP | BaCO3 | data_[Ba3C3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.3935]
_cell_length_b [5.3935]
_cell_length_c [9.4598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaCO3]
_chemical_formula_sum '[Ba3 C3 O9]'
_cell_volume [238.3139]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.9792 1
C C1 3 0.0000 0.0000 0.5312 1
O O2 9 0.1940 0.3881 0.2005 1
] | 4.364 | 0.022 | 0.6392 | 0.0285 |
MP | Ti17(NO4)6 | data_[Ti34N12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5005]
_cell_length_b [10.0394]
_cell_length_c [15.0015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti17(NO4)6]
_chemical_formula_sum '[Ti34 N12 O48]'
_cell_volume [1113.3885]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1359 0.5771 0.0726 1
Ti Ti1 4 0.1410 0.5721 0.5702 1
Ti Ti2 4 0.1863 0.0774 0.7642 1
Ti Ti3 4 0.1945 0.0600 0.2638 1
Ti Ti4 4 0.4667 0.5695 0.4003 1
Ti Ti5 4 0.4718 0.5703 0.9021 1
Ti Ti6 2 0.1329 0.7500 0.7369 1
Ti Ti7 2 0.1925 0.2500 0.0997 1
Ti Ti8 2 0.2001 0.2500 0.5973 1
Ti Ti9 2 0.4693 0.7500 0.0666 1
Ti Ti10 2 0.4695 0.7500 0.5674 1
N N11 2 0.1017 0.2500 0.2169 1
N N12 2 0.1261 0.2500 0.7171 1
N N13 2 0.2286 0.7500 0.6161 1
N N14 2 0.2328 0.7500 0.1035 1
N N15 2 0.4339 0.2500 0.5512 1
N N16 2 0.4381 0.2500 0.0536 1
O O17 4 0.0098 0.5493 0.1716 1
O O18 4 0.0210 0.5626 0.6777 1
O O19 4 0.0474 0.1185 0.5234 1
O O20 4 0.0511 0.1198 0.0226 1
O O21 4 0.2881 0.6202 0.8088 1
O O22 4 0.2896 0.6088 0.3106 1
O O23 4 0.3093 0.0620 0.6540 1
O O24 4 0.3120 0.0629 0.1556 1
O O25 4 0.3524 0.5675 0.5091 1
O O26 4 0.3573 0.5637 0.0109 1
O O27 4 0.3807 0.1182 0.8579 1
O O28 4 0.3829 0.1219 0.3581 1
] | 0.075 | 0.037 | 0.0516 | 0.0429 |
MP | Ce3ZrO8 | data_[Ce12Zr4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8008]
_cell_length_b [10.8717]
_cell_length_c [5.4393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce3ZrO8]
_chemical_formula_sum '[Ce12 Zr4 O32]'
_cell_volume [638.6934]
_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
[
Ce Ce0 8 0.2450 0.3771 0.2403 1
Ce Ce1 4 0.0000 0.1255 0.2500 1
Zr Zr2 4 0.0000 0.3678 0.7500 1
O O3 8 0.1206 0.4847 0.9440 1
O O4 8 0.1211 0.2650 0.5235 1
O O5 8 0.1244 0.2425 0.0129 1
O O6 8 0.1274 0.0085 0.4976 1
] | 1.814 | 0.033 | 0.4338 | 0.0392 |
MP | LiVB2O5 | data_[Li8V8B16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2879]
_cell_length_b [10.4471]
_cell_length_c [9.8292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVB2O5]
_chemical_formula_sum '[Li8 V8 B16 O40]'
_cell_volume [917.2381]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1600 0.7500 1
Li Li1 4 0.0000 0.3796 0.2500 1
V V2 8 0.1990 0.1580 0.1505 1
B B3 8 0.0690 0.3328 0.5246 1
B B4 8 0.2332 0.0057 0.9036 1
O O5 8 0.0491 0.2852 0.1095 1
O O6 8 0.1084 0.2941 0.6721 1
O O7 8 0.1465 0.4283 0.4887 1
O O8 8 0.1605 0.0150 0.2469 1
O O9 8 0.1887 0.1074 0.9589 1
] | 2.566 | 0.079 | 0.5116 | 0.0775 |
MP | KCa2P4H11O18 | data_[K1Ca2P4H11O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
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 [P1]
_cell_length_a [5.7008]
_cell_length_b [6.3536]
_cell_length_c [12.2859]
_cell_angle_alpha [76.4838]
_cell_angle_beta [84.3869]
_cell_angle_gamma [64.9983]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCa2P4H11O18]
_chemical_formula_sum '[K1 Ca2 P4 H11 O18]'
_cell_volume [392.1363]
_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 0.4891 0.0144 0.5343 1
Ca Ca1 1 0.0034 0.2938 0.9054 1
Ca Ca2 1 0.9968 0.6990 0.1055 1
P P3 1 0.1417 0.6272 0.6382 1
P P4 1 0.4954 0.7880 0.9102 1
P P5 1 0.5006 0.2086 0.0998 1
P P6 1 0.8343 0.3833 0.3665 1
H H7 1 0.0313 0.9363 0.3001 1
H H8 1 0.2655 0.6882 0.3075 1
H H9 1 0.3660 0.5920 0.8125 1
H H10 1 0.3764 0.9332 0.2083 1
H H11 1 0.4768 0.5019 0.5121 1
H H12 1 0.6237 0.0704 0.8079 1
H H13 1 0.6320 0.4100 0.1926 1
H H14 1 0.7378 0.3111 0.6987 1
H H15 1 0.9567 0.0571 0.7026 1
H H16 1 0.9765 0.0194 0.4841 1
H H17 1 0.9894 0.5010 0.5016 1
O O18 1 0.0507 0.4081 0.4230 1
O O19 1 0.0970 0.8927 0.5984 1
O O20 1 0.1412 0.5575 0.7659 1
O O21 1 0.1497 0.8275 0.2529 1
O O22 1 0.2384 0.8559 0.9708 1
O O23 1 0.2478 0.3173 0.0362 1
O O24 1 0.4192 0.4605 0.5982 1
O O25 1 0.4655 0.0352 0.8291 1
O O26 1 0.4664 0.4020 0.1692 1
O O27 1 0.5297 0.6050 0.8339 1
O O28 1 0.5351 0.9665 0.1866 1
O O29 1 0.5613 0.5367 0.4037 1
O O30 1 0.7452 0.6726 0.9763 1
O O31 1 0.7545 0.1381 0.0363 1
O O32 1 0.8473 0.1673 0.7521 1
O O33 1 0.8590 0.4276 0.2392 1
O O34 1 0.8832 0.1057 0.4069 1
O O35 1 0.9311 0.5889 0.5840 1
] | 5.279 | 0.004 | 0.6868 | 0.0073 |
MP | AlBiCl6 | data_[Al4Bi4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8851]
_cell_length_b [12.1355]
_cell_length_c [10.6592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlBiCl6]
_chemical_formula_sum '[Al4 Bi4 Cl24]'
_cell_volume [1014.6171]
_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
[
Al Al0 4 0.4967 0.7266 0.7794 1
Bi Bi1 4 0.1904 0.5375 0.1499 1
Cl Cl2 4 0.0081 0.0672 0.1915 1
Cl Cl3 4 0.0124 0.1344 0.5403 1
Cl Cl4 4 0.2539 0.7154 0.6650 1
Cl Cl5 4 0.2954 0.1596 0.8159 1
Cl Cl6 4 0.4786 0.1000 0.1788 1
Cl Cl7 4 0.4995 0.6295 0.9480 1
] | 3.757 | 0.0 | 0.6024 | 0.0 |
MP | Li2TeMoO6 | data_[Li8Te4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4613]
_cell_length_b [13.2463]
_cell_length_c [8.6180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2TeMoO6]
_chemical_formula_sum '[Li8 Te4 Mo4 O24]'
_cell_volume [512.6939]
_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 0.2415 0.1466 0.9837 1
Li Li1 4 0.4660 0.0689 0.7657 1
Te Te2 4 0.3144 0.7071 0.0663 1
Mo Mo3 4 0.0272 0.0912 0.2464 1
O O4 4 0.1666 0.6559 0.5332 1
O O5 4 0.1888 0.0914 0.4926 1
O O6 4 0.1958 0.0203 0.8368 1
O O7 4 0.2838 0.2496 0.3093 1
O O8 4 0.3064 0.6921 0.2902 1
O O9 4 0.3374 0.0545 0.2360 1
] | 3.099 | 0.024 | 0.556 | 0.0305 |
MP | K6Cd4Sn3Se13 | data_[K18Cd12Sn9Se39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [15.2456]
_cell_length_b [15.2456]
_cell_length_c [16.2820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K6Cd4Sn3Se13]
_chemical_formula_sum '[K18 Cd12 Sn9 Se39]'
_cell_volume [3277.3909]
_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 0.0534 0.5267 0.5252 1
K K1 9 0.1908 0.3816 0.1763 1
Cd Cd2 9 0.1977 0.0988 0.7348 1
Cd Cd3 3 0.0000 0.0000 0.5286 1
Sn Sn4 9 0.0268 0.5134 0.2676 1
Se Se5 18 0.0010 0.2915 0.6821 1
Se Se6 9 0.0964 0.1928 0.4719 1
Se Se7 9 0.1725 0.0863 0.8972 1
Se Se8 3 0.0000 0.0000 0.6901 1
] | 1.406 | 0.031 | 0.3804 | 0.0374 |
MP | RbGaH4 | data_[Rb4Ga4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7179]
_cell_length_b [5.9214]
_cell_length_c [7.8123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbGaH4]
_chemical_formula_sum '[Rb4 Ga4 H16]'
_cell_volume [449.5494]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1825 0.2500 0.1625 1
Ga Ga1 4 0.0621 0.2500 0.6931 1
H H2 8 0.0818 0.0313 0.8125 1
H H3 4 0.0885 0.7500 0.3859 1
H H4 4 0.1796 0.2500 0.5506 1
] | 4.779 | 0.0 | 0.6618 | 0.0 |
MP | CuCl | data_[Cu4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1118]
_cell_length_b [5.1118]
_cell_length_c [5.1118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CuCl]
_chemical_formula_sum '[Cu4 Cl4]'
_cell_volume [133.5736]
_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
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.0000 0.5000 1
] | 0.326 | 0.178 | 0.1534 | 0.1432 |
MP | TaVTc2 | data_[Ta2V2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1219]
_cell_length_b [11.6673]
_cell_length_c [15.7806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaVTc2]
_chemical_formula_sum '[Ta2 V2 Tc4]'
_cell_volume [1679.4976]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.2465 0.0000 0.0000 1
] | 0.057 | 4.393 | 0.0417 | 0.9244 |
MP | TiFeO3 | data_[Ti6Fe6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1689]
_cell_length_b [5.1689]
_cell_length_c [14.1139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TiFeO3]
_chemical_formula_sum '[Ti6 Fe6 O18]'
_cell_volume [326.5712]
_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
[
Ti Ti0 6 0.0000 0.0000 0.1462 1
Fe Fe1 6 0.0000 0.0000 0.3553 1
O O2 18 0.0124 0.3721 0.4210 1
] | 2.744 | 0.012 | 0.5272 | 0.0176 |
MP | TaSe6 | data_[Ta2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.0602]
_cell_length_b [17.3288]
_cell_length_c [57.3270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TaSe6]
_chemical_formula_sum '[Ta2 Se12]'
_cell_volume [9993.8987]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Se Se1 8 0.1222 0.1239 0.0000 1
Se Se2 4 0.0000 0.0000 0.2500 1
] | 0.161 | 1.546 | 0.0922 | 0.5768 |
MP | SbOF | data_[Sb8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [10.2605]
_cell_length_b [10.2605]
_cell_length_c [4.5482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [SbOF]
_chemical_formula_sum '[Sb8 O8 F8]'
_cell_volume [478.8248]
_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
[
Sb Sb0 8 0.0391 0.7686 0.8676 1
O O1 8 0.1199 0.1260 0.8299 1
F F2 8 0.0287 0.3358 0.1962 1
] | 3.656 | 0.066 | 0.5958 | 0.0675 |
MP | Y6NiI10 | data_[Y6Ni1I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7181]
_cell_length_b [9.7047]
_cell_length_c [9.7309]
_cell_angle_alpha [107.3364]
_cell_angle_beta [97.0326]
_cell_angle_gamma [104.8237]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y6NiI10]
_chemical_formula_sum '[Y6 Ni1 I10]'
_cell_volume [656.8214]
_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
[
Y Y0 2 0.0293 0.7182 0.9154 1
Y Y1 2 0.1123 0.0392 0.7620 1
Y Y2 2 0.3437 0.1228 0.1629 1
Ni Ni3 1 0.0000 0.0000 0.0000 1
I I4 2 0.0857 0.3723 0.8186 1
I I5 2 0.2199 0.7397 0.6514 1
I I6 2 0.2617 0.0890 0.4647 1
I I7 2 0.3566 0.4549 0.2740 1
I I8 2 0.4532 0.8152 0.0931 1
] | 0.494 | 0.0 | 0.2034 | 0.0 |
MP | Cs2MoO8 | data_[Cs8Mo4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3041]
_cell_length_b [9.2449]
_cell_length_c [14.1414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2MoO8]
_chemical_formula_sum '[Cs8 Mo4 O32]'
_cell_volume [851.0856]
_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 0.0046 0.0178 0.2666 1
Cs Cs1 4 0.3361 0.1841 0.0874 1
Mo Mo2 4 0.3275 0.7208 0.0916 1
O O3 4 0.0920 0.7070 0.6152 1
O O4 4 0.1613 0.7380 0.9338 1
O O5 4 0.2237 0.5183 0.0822 1
O O6 4 0.2791 0.6275 0.4808 1
O O7 4 0.2905 0.6375 0.6880 1
O O8 4 0.3693 0.5581 0.1922 1
O O9 4 0.3712 0.2316 0.8341 1
O O10 4 0.4207 0.1580 0.4187 1
] | 1.975 | 0.357 | 0.4524 | 0.2357 |
MP | RbHo2Cu3S5 | data_[Rb4Ho8Cu12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9431]
_cell_length_b [13.9278]
_cell_length_c [16.4959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbHo2Cu3S5]
_chemical_formula_sum '[Rb4 Ho8 Cu12 S20]'
_cell_volume [905.9286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.4345 0.2500 1
Ho Ho1 8 0.0000 0.3080 0.5927 1
Cu Cu2 8 0.0000 0.0841 0.5363 1
Cu Cu3 4 0.0000 0.1551 0.2500 1
S S4 8 0.0000 0.0614 0.1131 1
S S5 8 0.0000 0.3323 0.0695 1
S S6 4 0.0000 0.2622 0.7500 1
] | 1.473 | 0.0 | 0.3899 | 0.0 |
MP | MgMnPd2 | data_[Mg2Mn2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8846]
_cell_length_b [11.0497]
_cell_length_c [15.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgMnPd2]
_chemical_formula_sum '[Mg2 Mn2 Pd4]'
_cell_volume [1706.4610]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2438 0.5000 0.5000 1
] | 0.299 | 2.115 | 0.1444 | 0.6744 |
MP | LiCo2OF5 | data_[Li4Co8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.9913]
_cell_length_b [4.5610]
_cell_length_c [16.9033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCo2OF5]
_chemical_formula_sum '[Li4 Co8 O4 F20]'
_cell_volume [384.8047]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2540 0.2464 0.6159 1
Li Li1 2 0.7440 0.2335 0.3846 1
Co Co2 2 0.2218 0.2722 0.2825 1
Co Co3 2 0.2573 0.2510 0.9506 1
Co Co4 2 0.7579 0.2626 0.7121 1
Co Co5 2 0.7678 0.2771 0.0600 1
O O6 2 0.8949 0.4791 0.6304 1
O O7 2 0.9268 0.4945 0.2834 1
F F8 2 0.0684 0.0253 0.7047 1
F F9 2 0.0852 0.0220 0.0347 1
F F10 2 0.0931 0.0080 0.3731 1
F F11 2 0.4076 0.4889 0.3767 1
F F12 2 0.4139 0.4783 0.0383 1
F F13 2 0.4357 0.4836 0.7073 1
F F14 2 0.5762 0.0078 0.2881 1
F F15 2 0.5766 0.0280 0.9667 1
F F16 2 0.5913 0.0198 0.6310 1
F F17 2 0.9275 0.4764 0.9600 1
] | 0.045 | 0.108 | 0.0347 | 0.0985 |
MP | TbCrO4 | data_[Tb4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.2437]
_cell_length_b [7.2437]
_cell_length_c [6.3096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TbCrO4]
_chemical_formula_sum '[Tb4 Cr4 O16]'
_cell_volume [331.0735]
_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
[
Tb Tb0 4 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1836 0.3261 1
] | 0.297 | 0.0 | 0.1437 | 0.0 |
MP | Sr2LaSbO6 | data_[Sr8La4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6415]
_cell_length_b [8.6415]
_cell_length_c [8.6415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2LaSbO6]
_chemical_formula_sum '[Sr8 La4 Sb4 O24]'
_cell_volume [645.3135]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
La La1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2313 1
] | 3.386 | 0.094 | 0.5772 | 0.0886 |
MP | Ca2V2O7 | data_[Ca4V4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7486]
_cell_length_b [7.0335]
_cell_length_c [7.1232]
_cell_angle_alpha [85.9570]
_cell_angle_beta [63.7914]
_cell_angle_gamma [82.8613]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2V2O7]
_chemical_formula_sum '[Ca4 V4 O14]'
_cell_volume [300.9579]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2555 0.6584 0.1719 1
Ca Ca1 2 0.2683 0.0601 0.7645 1
V V2 2 0.1962 0.1650 0.2671 1
V V3 2 0.2743 0.5552 0.6542 1
O O4 2 0.0496 0.6979 0.5627 1
O O5 2 0.1077 0.3733 0.7665 1
O O6 2 0.1330 0.9910 0.1412 1
O O7 2 0.2510 0.7193 0.8268 1
O O8 2 0.3430 0.0532 0.3987 1
O O9 2 0.3606 0.3167 0.0759 1
O O10 2 0.4641 0.5989 0.3695 1
] | 2.955 | 0.0 | 0.5446 | 0.0 |
MP | K2S5 | data_[K8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6000]
_cell_length_b [6.6186]
_cell_length_c [18.7187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2S5]
_chemical_formula_sum '[K8 S20]'
_cell_volume [817.6943]
_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 0.0580 0.3404 0.4283 1
K K1 4 0.1741 0.9007 0.7402 1
S S2 4 0.0557 0.1943 0.9369 1
S S3 4 0.0633 0.2067 0.5993 1
S S4 4 0.1428 0.5040 0.6175 1
S S5 4 0.1616 0.8176 0.3868 1
S S6 4 0.1651 0.6541 0.2933 1
] | 1.93 | 0.0 | 0.4473 | 0.0 |
MP | Gd2Au5F21 | data_[Gd8Au20F84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.3384]
_cell_length_b [8.3384]
_cell_length_c [26.1828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Gd2Au5F21]
_chemical_formula_sum '[Gd8 Au20 F84]'
_cell_volume [1820.4517]
_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 8 0.0575 0.5685 0.7514 1
Au Au1 8 0.0928 0.8557 0.4083 1
Au Au2 8 0.1753 0.7859 0.6103 1
Au Au3 4 0.0588 0.9412 0.2500 1
F F4 8 0.0216 0.1382 0.6419 1
F F5 8 0.0382 0.6880 0.4586 1
F F6 8 0.0439 0.6651 0.5606 1
F F7 8 0.0590 0.7062 0.2515 1
F F8 8 0.0631 0.1776 0.2507 1
F F9 8 0.0665 0.6701 0.6656 1
F F10 8 0.0880 0.7015 0.8399 1
F F11 8 0.0895 0.7092 0.0529 1
F F12 8 0.0955 0.7258 0.9471 1
F F13 8 0.1033 0.1891 0.8717 1
F F14 4 0.2200 0.2200 0.5000 1
] | 1.551 | 0.0 | 0.4006 | 0.0 |
MP | Cd7Te7Cl8O17 | data_[Cd28Te28Cl32O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.7966]
_cell_length_b [6.8113]
_cell_length_c [28.5555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Cd7Te7Cl8O17]
_chemical_formula_sum '[Cd28 Te28 Cl32 O68]'
_cell_volume [2877.9464]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0666 0.8634 0.6290 1
Cd Cd1 4 0.0731 0.8963 0.4900 1
Cd Cd2 4 0.0739 0.3828 0.5553 1
Cd Cd3 4 0.0781 0.3626 0.6919 1
Cd Cd4 4 0.0899 0.3891 0.4177 1
Cd Cd5 4 0.0986 0.9038 0.7661 1
Cd Cd6 4 0.1107 0.9052 0.3505 1
Te Te7 4 0.0813 0.4282 0.8482 1
Te Te8 4 0.0929 0.4244 0.2646 1
Te Te9 4 0.0956 0.9642 0.9008 1
Te Te10 4 0.1045 0.9737 0.2148 1
Te Te11 4 0.1114 0.4220 0.9814 1
Te Te12 4 0.1188 0.9590 0.0662 1
Te Te13 4 0.1196 0.4898 0.1186 1
Cl Cl14 4 0.1621 0.7159 0.5583 1
Cl Cl15 4 0.1771 0.6897 0.6881 1
Cl Cl16 4 0.1777 0.1893 0.6209 1
Cl Cl17 4 0.1870 0.2140 0.4933 1
Cl Cl18 4 0.1900 0.7183 0.4325 1
Cl Cl19 4 0.1927 0.2163 0.7507 1
Cl Cl20 4 0.2039 0.2213 0.3644 1
Cl Cl21 4 0.2439 0.7372 0.8092 1
O O22 4 0.0049 0.0894 0.5528 1
O O23 4 0.0085 0.5078 0.6264 1
O O24 4 0.0117 0.4994 0.4819 1
O O25 4 0.0187 0.0329 0.6941 1
O O26 4 0.0265 0.0424 0.4217 1
O O27 4 0.0344 0.6016 0.7767 1
O O28 4 0.0465 0.6015 0.3492 1
O O29 4 0.0669 0.0512 0.8399 1
O O30 4 0.0669 0.6649 0.8866 1
O O31 4 0.0696 0.6575 0.2272 1
O O32 4 0.0735 0.0387 0.2774 1
O O33 4 0.0854 0.1626 0.0006 1
O O34 4 0.0874 0.1717 0.1066 1
O O35 4 0.0941 0.2893 0.9119 1
O O36 4 0.0971 0.2795 0.2054 1
O O37 4 0.1157 0.5315 0.0513 1
O O38 4 0.1218 0.7879 0.1225 1
] | 3.429 | 0.0 | 0.5802 | 0.0 |
MP | CaMn4O8 | data_[Ca1Mn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8349]
_cell_length_b [5.8768]
_cell_length_c [5.9729]
_cell_angle_alpha [89.4006]
_cell_angle_beta [62.4322]
_cell_angle_gamma [73.9980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaMn4O8]
_chemical_formula_sum '[Ca1 Mn4 O8]'
_cell_volume [172.8692]
_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 0.5000 0.0000 0.5000 1
Mn Mn1 2 0.0095 0.4748 0.2455 1
Mn Mn2 2 0.4990 0.5014 0.7536 1
O O3 2 0.2464 0.3184 0.8480 1
O O4 2 0.2544 0.3095 0.3659 1
O O5 2 0.2790 0.6667 0.1004 1
O O6 2 0.2867 0.6871 0.5941 1
] | 0.512 | 0.029 | 0.2083 | 0.0354 |
MP | LiIn2Cu | data_[Li2In4Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6268]
_cell_length_b [11.2105]
_cell_length_c [15.8016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiIn2Cu]
_chemical_formula_sum '[Li2 In4 Cu2]'
_cell_volume [1882.4768]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
In In1 4 0.2380 0.5000 0.5000 1
Cu Cu2 2 0.0000 0.5000 0.5000 1
] | 0.031 | 1.311 | 0.0259 | 0.5285 |
MP | PPbSe3 | data_[P4Pb4Se12]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1270]
_cell_length_b [7.8113]
_cell_length_c [11.9691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PPbSe3]
_chemical_formula_sum '[P4 Pb4 Se12]'
_cell_volume [548.2609]
_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 0.3770 0.1070 0.4367 1
Pb Pb1 4 0.2832 0.6177 0.2484 1
Se Se2 4 0.1238 0.5023 0.7341 1
Se Se3 4 0.2298 0.2033 0.5461 1
Se Se4 4 0.3963 0.6938 0.5578 1
] | 1.664 | 0.0 | 0.4153 | 0.0 |
MP | PrAl3(BO3)4 | data_[Pr4Al12B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3473]
_cell_length_b [9.4456]
_cell_length_c [11.2705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PrAl3(BO3)4]
_chemical_formula_sum '[Pr4 Al12 B16 O48]'
_cell_volume [759.9533]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0377 0.2500 1
Al Al1 8 0.0553 0.2507 0.5284 1
Al Al2 4 0.0000 0.4107 0.7500 1
B B3 8 0.1928 0.3154 0.2221 1
B B4 8 0.2481 0.4710 0.9941 1
O O5 8 0.0617 0.2441 0.1368 1
O O6 8 0.0947 0.3981 0.9254 1
O O7 8 0.0958 0.0991 0.9396 1
O O8 8 0.1601 0.2625 0.7054 1
O O9 8 0.1870 0.4582 0.2429 1
O O10 8 0.2491 0.1190 0.4957 1
] | 5.076 | 0.005 | 0.6769 | 0.0088 |
MP | Er2SeO2 | data_[Er2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8069]
_cell_length_b [3.8069]
_cell_length_c [6.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Er2SeO2]
_chemical_formula_sum '[Er2 Se1 O2]'
_cell_volume [85.1187]
_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
[
Er Er0 2 0.3333 0.6667 0.2916 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6256 1
] | 2.174 | 0.0 | 0.4737 | 0.0 |
MP | PrI3 | data_[Pr2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [11.1710]
_cell_length_b [11.1710]
_cell_length_c [4.1513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PrI3]
_chemical_formula_sum '[Pr2 I6]'
_cell_volume [448.6393]
_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
[
Pr Pr0 2 0.3333 0.6667 0.7500 1
I I1 6 0.2101 0.4203 0.2500 1
] | 1.949 | 0.0 | 0.4495 | 0.0 |
MP | K2Fe2P2O7F2 | data_[K8Fe8P8O28F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.0816]
_cell_length_b [10.3204]
_cell_length_c [10.6100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K2Fe2P2O7F2]
_chemical_formula_sum '[K8 Fe8 P8 O28 F8]'
_cell_volume [775.4307]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0695 0.3362 0.9464 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.1611 0.2500 1
P P3 8 0.2097 0.4287 0.2456 1
O O4 8 0.1360 0.3154 0.3389 1
O O5 8 0.1563 0.0076 0.3392 1
O O6 8 0.2342 0.0042 0.1157 1
O O7 4 0.0000 0.4929 0.7500 1
F F8 8 0.1768 0.2080 0.6667 1
] | 3.202 | 0.344 | 0.5638 | 0.2297 |
MP | CaCuSiH2O5 | data_[Ca4Cu4Si4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0873]
_cell_length_b [16.3015]
_cell_length_c [5.3965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaCuSiH2O5]
_chemical_formula_sum '[Ca4 Cu4 Si4 H8 O20]'
_cell_volume [436.2145]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.3483 0.6765 0.1561 1
Si Si1 4 0.0189 0.6102 0.5312 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
Cu Cu3 2 0.5000 0.0000 0.0000 1
H H4 4 0.1698 0.2442 0.5740 1
H H5 4 0.3360 0.1723 0.7521 1
O O6 4 0.0995 0.7048 0.4758 1
O O7 4 0.1527 0.5857 0.8285 1
O O8 4 0.1578 0.5541 0.3319 1
O O9 4 0.3134 0.1028 0.0353 1
O O10 4 0.3502 0.2123 0.6179 1
] | 0.122 | 0.027 | 0.0749 | 0.0335 |
MP | CsRbZr6BCl15 | data_[Cs4Rb4Zr24B4Cl60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [19.1694]
_cell_length_b [14.3483]
_cell_length_c [10.0115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CsRbZr6BCl15]
_chemical_formula_sum '[Cs4 Rb4 Zr24 B4 Cl60]'
_cell_volume [2753.6375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
Cs Cs1 2 0.2500 0.5000 0.4069 1
Rb Rb2 4 0.2500 0.2513 0.8423 1
Zr Zr3 8 0.0289 0.3851 0.1559 1
Zr Zr4 8 0.1637 0.1152 0.3522 1
Zr Zr5 4 0.1129 0.5000 0.9215 1
Zr Zr6 2 0.2500 0.0000 0.1241 1
Zr Zr7 2 0.2500 0.0000 0.5824 1
B B8 2 0.0000 0.5000 0.0000 1
B B9 2 0.2500 0.0000 0.3540 1
Cl Cl10 8 0.0653 0.2510 0.3364 1
Cl Cl11 8 0.0949 0.3732 0.7436 1
Cl Cl12 8 0.1547 0.1255 0.6086 1
Cl Cl13 8 0.1564 0.1256 0.0947 1
Cl Cl14 8 0.1579 0.3764 0.0853 1
Cl Cl15 4 0.0000 0.2486 0.0000 1
Cl Cl16 4 0.0612 0.0000 0.3494 1
Cl Cl17 4 0.0629 0.5000 0.3420 1
Cl Cl18 4 0.2500 0.2523 0.3584 1
Cl Cl19 2 0.2500 0.0000 0.8534 1
Cl Cl20 2 0.2500 0.5000 0.8178 1
] | 1.045 | 0.0 | 0.3229 | 0.0 |
MP | Tl3CoCl5 | data_[Tl12Co4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5897]
_cell_length_b [8.5897]
_cell_length_c [14.5723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tl3CoCl5]
_chemical_formula_sum '[Tl12 Co4 Cl20]'
_cell_volume [1075.1877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1645 0.3355 0.5000 1
Tl Tl1 4 0.0000 0.0000 0.2500 1
Co Co2 4 0.0000 0.5000 0.2500 1
Cl Cl3 16 0.1472 0.3528 0.1559 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
] | 0.611 | 0.0 | 0.2334 | 0.0 |
MP | PrAg(WO4)2 | data_[Pr4Ag4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3422]
_cell_length_b [11.0960]
_cell_length_c [7.4703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrAg(WO4)2]
_chemical_formula_sum '[Pr4 Ag4 W8 O32]'
_cell_volume [679.3218]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.3004 0.0000 1
Ag Ag1 4 0.1891 0.5000 0.5169 1
W W2 4 0.0000 0.1615 0.5000 1
W W3 4 0.2116 0.0000 0.9666 1
O O4 8 0.0506 0.2628 0.3616 1
O O5 8 0.1761 0.1265 0.0871 1
O O6 8 0.2228 0.1223 0.7547 1
O O7 4 0.0207 0.0000 0.3410 1
O O8 4 0.0593 0.5000 0.8632 1
] | 3.096 | 0.0 | 0.5557 | 0.0 |
MP | Na2SiBiBO7 | data_[Na4Si2Bi2B2O14]
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
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4383]
_cell_length_b [6.9090]
_cell_length_c [9.4148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2SiBiBO7]
_chemical_formula_sum '[Na4 Si2 Bi2 B2 O14]'
_cell_volume [353.6975]
_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 0.2345 0.5007 0.7905 1
Si Si1 2 0.2825 0.2500 0.4270 1
Bi Bi2 2 0.2201 0.7500 0.3462 1
B B3 2 0.2716 0.7500 0.0691 1
O O4 4 0.1977 0.0619 0.3329 1
O O5 2 0.0424 0.7500 0.1411 1
O O6 2 0.1592 0.2500 0.5865 1
O O7 2 0.3027 0.7500 0.9307 1
O O8 2 0.4116 0.7500 0.5484 1
O O9 2 0.4725 0.7500 0.1731 1
] | 0.073 | 0.085 | 0.0506 | 0.082 |
MP | PbCSNCl | data_[Pb4C4S4N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2643]
_cell_length_b [4.3248]
_cell_length_c [9.8238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PbCSNCl]
_chemical_formula_sum '[Pb4 C4 S4 N4 Cl4]'
_cell_volume [436.0900]
_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
[
Pb Pb0 4 0.1903 0.7500 0.0801 1
C C1 4 0.0166 0.7500 0.6409 1
S S2 4 0.1363 0.2500 0.3094 1
N N3 4 0.1267 0.7500 0.6037 1
Cl Cl4 4 0.0973 0.2500 0.8960 1
] | 3.139 | 0.119 | 0.559 | 0.106 |
MP | NaMnO2 | data_[Na2Mn2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7449]
_cell_length_b [2.9154]
_cell_length_c [5.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaMnO2]
_chemical_formula_sum '[Na2 Mn2 O4]'
_cell_volume [90.4327]
_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 0.0000 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
O O2 4 0.2065 0.5000 0.7053 1
] | 1.223 | 0.0 | 0.3527 | 0.0 |
MP | SrZnNi(PO4)2 | data_[Sr2Zn2Ni2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4817]
_cell_length_b [6.9524]
_cell_length_c [9.3634]
_cell_angle_alpha [110.6782]
_cell_angle_beta [101.7632]
_cell_angle_gamma [98.1517]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrZnNi(PO4)2]
_chemical_formula_sum '[Sr2 Zn2 Ni2 P4 O16]'
_cell_volume [317.8213]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2487 0.7990 0.0512 1
Zn Zn1 2 0.0102 0.6159 0.3528 1
Ni Ni2 2 0.3616 0.1473 0.4394 1
P P3 2 0.1571 0.9760 0.6976 1
P P4 2 0.3958 0.4244 0.2366 1
O O5 2 0.0041 0.2518 0.4218 1
O O6 2 0.0474 0.8846 0.3044 1
O O7 2 0.1877 0.4457 0.1078 1
O O8 2 0.2621 0.9968 0.8671 1
O O9 2 0.3351 0.5253 0.7908 1
O O10 2 0.3411 0.2017 0.2381 1
O O11 2 0.3774 0.5916 0.3983 1
O O12 2 0.3788 0.0462 0.6311 1
] | 4.007 | 0.017 | 0.6182 | 0.0232 |
MP | PNF2 | data_[P12N12F24]
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 [Pna2_1]
_cell_length_a [7.5200]
_cell_length_b [9.0434]
_cell_length_c [13.7384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PNF2]
_chemical_formula_sum '[P12 N12 F24]'
_cell_volume [934.2985]
_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
[
P P0 4 0.0240 0.5217 0.2706 1
P P1 4 0.1592 0.9601 0.8606 1
P P2 4 0.1838 0.9497 0.6614 1
N N3 4 0.0720 0.9278 0.7579 1
N N4 4 0.1114 0.4879 0.1684 1
N N5 4 0.1387 0.5077 0.3665 1
F F6 4 0.0439 0.0756 0.9161 1
F F7 4 0.0648 0.3223 0.7673 1
F F8 4 0.0901 0.0670 0.5960 1
F F9 4 0.1267 0.8252 0.9287 1
F F10 4 0.1491 0.5711 0.7817 1
F F11 4 0.1581 0.8124 0.5949 1
] | 5.987 | 0.015 | 0.7185 | 0.021 |
MP | GeS2 | data_[Ge4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7855]
_cell_length_b [5.7855]
_cell_length_c [9.1009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [GeS2]
_chemical_formula_sum '[Ge4 S8]'
_cell_volume [304.6199]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.0000 0.0000 0.0000 1
S S1 8 0.2238 0.2500 0.1250 1
] | 2.597 | 0.018 | 0.5144 | 0.0243 |
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