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 | K3Sn2P5S18 | data_[K12Sn8P20S72]
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
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.7466]
_cell_length_b [6.1683]
_cell_length_c [21.3087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Sn2P5S18]
_chemical_formula_sum '[K12 Sn8 P20 S72]'
_cell_volume [2995.5070]
_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 0.1551 0.1098 0.1742 1
K K1 4 0.0000 0.0000 0.0000 1
Sn Sn2 8 0.1194 0.2554 0.3738 1
P P3 8 0.1217 0.4361 0.5191 1
P P4 8 0.2463 0.0975 0.3598 1
P P5 4 0.0000 0.2510 0.2500 1
S S6 8 0.0179 0.0622 0.3337 1
S S7 8 0.0723 0.4725 0.5786 1
S S8 8 0.0749 0.4339 0.2604 1
S S9 8 0.0907 0.4088 0.9297 1
S S10 8 0.1334 0.1162 0.4937 1
S S11 8 0.1672 0.0735 0.8348 1
S S12 8 0.2073 0.4158 0.0544 1
S S13 8 0.2107 0.3922 0.7066 1
S S14 8 0.2231 0.3989 0.3874 1
] | 1.318 | 0.0 | 0.3674 | 0.0 |
MP | Ga2TeS2 | data_[Ga8Te4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [7.2183]
_cell_length_b [7.2183]
_cell_length_c [10.3381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Ga2TeS2]
_chemical_formula_sum '[Ga8 Te4 S8]'
_cell_volume [538.6507]
_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
[
Ga Ga0 8 0.0000 0.2221 0.1607 1
Te Te1 4 0.0000 0.0000 0.7526 1
S S2 8 0.0000 0.2608 0.3838 1
] | 2.02 | 0.0 | 0.4573 | 0.0 |
MP | CoPO4 | data_[Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2957]
_cell_length_b [7.7704]
_cell_length_c [6.4113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CoPO4]
_chemical_formula_sum '[Co4 P4 O16]'
_cell_volume [263.8244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.3486 0.7500 1
O O2 8 0.0000 0.2366 0.5513 1
O O3 8 0.2428 0.4624 0.7500 1
] | 0.278 | 0.006 | 0.1372 | 0.0101 |
MP | Li4Fe2Ni3Sn3O16 | data_[Li4Fe2Ni3Sn3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0212]
_cell_length_b [6.0229]
_cell_length_c [9.6160]
_cell_angle_alpha [88.5143]
_cell_angle_beta [88.8564]
_cell_angle_gamma [60.6355]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe2Ni3Sn3O16]
_chemical_formula_sum '[Li4 Fe2 Ni3 Sn3 O16]'
_cell_volume [303.8082]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0145 0.0155 0.4972 1
Li Li1 1 0.0213 0.0232 0.0072 1
Li Li2 1 0.3273 0.3200 0.1156 1
Li Li3 1 0.6642 0.6602 0.6018 1
Fe Fe4 1 0.3272 0.3373 0.5033 1
Fe Fe5 1 0.6605 0.6558 0.0115 1
Ni Ni6 1 0.1681 0.1692 0.7814 1
Ni Ni7 1 0.3398 0.8261 0.2844 1
Ni Ni8 1 0.8299 0.3412 0.2859 1
Sn Sn9 1 0.1678 0.6593 0.7883 1
Sn Sn10 1 0.6592 0.1668 0.7873 1
Sn Sn11 1 0.8282 0.8338 0.2859 1
O O12 1 0.0349 0.4727 0.6589 1
O O13 1 0.1556 0.1841 0.3916 1
O O14 1 0.1697 0.6829 0.4005 1
O O15 1 0.3305 0.8394 0.9006 1
O O16 1 0.3324 0.3297 0.9073 1
O O17 1 0.4686 0.0367 0.6574 1
O O18 1 0.4805 0.4826 0.6522 1
O O19 1 0.5052 0.9534 0.1613 1
O O20 1 0.5324 0.5005 0.1677 1
O O21 1 0.6697 0.6417 0.3928 1
O O22 1 0.6790 0.1718 0.4021 1
O O23 1 0.8381 0.8366 0.9160 1
O O24 1 0.8441 0.3290 0.8977 1
O O25 1 0.9576 0.5058 0.1622 1
O O26 1 0.9963 0.0271 0.1921 1
O O27 1 0.9972 0.9978 0.6817 1
] | 0.2 | 0.072 | 0.1082 | 0.0722 |
MP | Li2Sn4P4O15 | data_[Li16Sn32P32O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3186]
_cell_length_b [15.6186]
_cell_length_c [20.3402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Sn4P4O15]
_chemical_formula_sum '[Li16 Sn32 P32 O120]'
_cell_volume [3261.8688]
_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 8 0.0081 0.4496 0.4024 1
Li Li1 8 0.2443 0.2156 0.2606 1
Sn Sn2 8 0.1229 0.0270 0.0657 1
Sn Sn3 8 0.1309 0.2040 0.5634 1
Sn Sn4 4 0.0000 0.0248 0.2500 1
Sn Sn5 4 0.0000 0.1939 0.7500 1
Sn Sn6 4 0.0000 0.4790 0.7500 1
Sn Sn7 4 0.2500 0.2500 0.0000 1
P P8 8 0.1164 0.3462 0.8722 1
P P9 8 0.1688 0.1194 0.3874 1
P P10 8 0.1923 0.0688 0.8959 1
P P11 8 0.2352 0.4006 0.3219 1
O O12 8 0.0264 0.1112 0.4033 1
O O13 8 0.0467 0.4333 0.8700 1
O O14 8 0.0477 0.2791 0.9142 1
O O15 8 0.0858 0.0851 0.9428 1
O O16 8 0.1260 0.3094 0.8011 1
O O17 8 0.1347 0.4104 0.2617 1
O O18 8 0.1357 0.0735 0.8228 1
O O19 8 0.1610 0.0253 0.6748 1
O O20 8 0.1728 0.3961 0.3879 1
O O21 8 0.1775 0.1340 0.3141 1
O O22 8 0.1831 0.3798 0.0848 1
O O23 8 0.1878 0.1877 0.6824 1
O O24 8 0.2413 0.1864 0.4330 1
O O25 8 0.2420 0.1466 0.0916 1
O O26 8 0.2429 0.0308 0.4093 1
] | 2.928 | 0.1 | 0.5425 | 0.0929 |
MP | K2H17Ru2(SO6)4 | data_[K2H17Ru2S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1336]
_cell_length_b [9.2517]
_cell_length_c [9.6457]
_cell_angle_alpha [68.8977]
_cell_angle_beta [66.0804]
_cell_angle_gamma [77.1809]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2H17Ru2(SO6)4]
_chemical_formula_sum '[K2 H17 Ru2 S4 O24]'
_cell_volume [692.3456]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.4412 0.5021 0.2133 1
H H1 2 0.0966 0.3879 0.1474 1
Ru Ru2 2 0.1118 0.0917 0.0545 1
H H3 2 0.1243 0.6227 0.5093 1
H H4 2 0.1384 0.8871 0.3037 1
H H5 2 0.1498 0.6285 0.5721 1
H H6 2 0.1676 0.5129 0.9878 1
H H7 2 0.2066 0.2311 0.0141 1
H H8 2 0.2417 0.0185 0.2750 1
H H9 2 0.3394 0.0762 0.6487 1
H H10 1 0.5000 0.5000 0.5000 1
S S11 2 0.0169 0.6907 0.2100 1
S S12 2 0.4382 0.9181 0.8174 1
O O13 2 0.0428 0.1390 0.8604 1
O O14 2 0.0738 0.7766 0.8922 1
O O15 2 0.0970 0.6654 0.8242 1
O O16 2 0.1356 0.0007 0.2759 1
O O17 2 0.1501 0.6913 0.2599 1
O O18 2 0.1917 0.4493 0.0851 1
O O19 2 0.3406 0.9866 0.9493 1
O O20 2 0.3425 0.9615 0.7001 1
O O21 2 0.3781 0.3192 0.5461 1
O O22 2 0.4110 0.0112 0.2772 1
O O23 2 0.4500 0.3820 0.6056 1
O O24 2 0.4519 0.7493 0.8765 1
] | 0.091 | 0.489 | 0.0599 | 0.2914 |
MP | Ca3Tl2O6 | data_[Ca12Tl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.3883]
_cell_length_b [16.7511]
_cell_length_c [3.3754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca3Tl2O6]
_chemical_formula_sum '[Ca12 Tl8 O24]'
_cell_volume [643.9204]
_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 0.1042 0.8547 0.5000 1
Ca Ca1 4 0.1334 0.4601 0.5000 1
Ca Ca2 4 0.1714 0.2253 0.5000 1
Tl Tl3 4 0.0848 0.6489 0.0000 1
Tl Tl4 4 0.1347 0.0455 0.0000 1
O O5 4 0.0434 0.3336 0.5000 1
O O6 4 0.0528 0.1602 0.0000 1
O O7 4 0.1920 0.7618 0.0000 1
O O8 4 0.2161 0.5957 0.5000 1
O O9 4 0.2194 0.9321 0.0000 1
O O10 2 0.0000 0.0000 0.5000 1
O O11 2 0.0000 0.5000 0.0000 1
] | 1.205 | 0.0 | 0.3499 | 0.0 |
MP | LiMnPO4 | data_[Li2Mn2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.2372]
_cell_length_b [5.2372]
_cell_length_c [9.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li2 Mn2 P2 O8]'
_cell_volume [230.6249]
_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 0.2348 1
Mn Mn1 2 0.3333 0.6667 0.1233 1
P P2 2 0.3333 0.6667 0.7605 1
O O3 6 0.0586 0.3818 0.7049 1
O O4 2 0.3333 0.6667 0.9175 1
] | 3.617 | 0.045 | 0.5932 | 0.0501 |
MP | Ca2PI | data_[Ca2P1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2079]
_cell_length_b [4.2590]
_cell_length_c [7.9517]
_cell_angle_alpha [85.6039]
_cell_angle_beta [87.8910]
_cell_angle_gamma [60.4366]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2PI]
_chemical_formula_sum '[Ca2 P1 I1]'
_cell_volume [123.5885]
_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 0.3133 0.3342 0.6846 1
Ca Ca1 1 0.6537 0.7086 0.3178 1
P P2 1 0.9818 0.0236 0.5000 1
I I3 1 0.0512 0.9336 0.9976 1
] | 1.596 | 0.087 | 0.4065 | 0.0835 |
MP | Sr12Zn2Co6O25 | data_[Sr24Zn4Co12O50]
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
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 [11.1068]
_cell_length_b [11.1071]
_cell_length_c [10.4088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr12Zn2Co6O25]
_chemical_formula_sum '[Sr24 Zn4 Co12 O50]'
_cell_volume [1237.2809]
_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 8 0.0889 0.2540 0.3549 1
Sr Sr1 4 0.0000 0.2430 0.0000 1
Sr Sr2 4 0.1568 0.5000 0.6422 1
Sr Sr3 4 0.1649 0.0000 0.6429 1
Sr Sr4 4 0.2432 0.0000 0.0006 1
Zn Zn5 4 0.0505 0.5000 0.2027 1
Co Co6 8 0.1975 0.2497 0.7903 1
Co Co7 4 0.0481 0.0000 0.1929 1
O O8 8 0.0867 0.1313 0.8183 1
O O9 8 0.0892 0.3685 0.8332 1
O O10 8 0.1512 0.2475 0.6051 1
O O11 8 0.1730 0.3692 0.1664 1
O O12 8 0.1769 0.1322 0.1823 1
O O13 4 0.0919 0.0000 0.3757 1
O O14 4 0.1034 0.5000 0.3991 1
O O15 2 0.0000 0.0000 0.0000 1
] | 0.036 | 0.015 | 0.0291 | 0.021 |
MP | Na2SnO3 | data_[Na8Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6249]
_cell_length_b [9.7200]
_cell_length_c [5.8507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2SnO3]
_chemical_formula_sum '[Na8 Sn4 O12]'
_cell_volume [302.4782]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1557 0.0000 1
Na Na1 2 0.0000 0.0000 0.5000 1
Na Na2 2 0.0000 0.5000 0.0000 1
Sn Sn3 4 0.0000 0.3315 0.5000 1
O O4 8 0.2426 0.3175 0.2866 1
O O5 4 0.2031 0.5000 0.7129 1
] | 2.474 | 0.0 | 0.5032 | 0.0 |
MP | K4NaNb5O15 | data_[K8Na2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.7899]
_cell_length_b [4.0115]
_cell_length_c [29.1327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K4NaNb5O15]
_chemical_formula_sum '[K8 Na2 Nb10 O30]'
_cell_volume [676.5822]
_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 1 0.5065 0.0000 0.3954 1
K K1 1 0.5065 0.0000 0.1950 1
K K2 1 0.5067 0.0000 0.5959 1
K K3 1 0.9949 0.0000 0.0951 1
K K4 1 0.9952 0.0000 0.8957 1
K K5 1 0.9966 0.0000 0.2953 1
K K6 1 0.9966 0.0000 0.4956 1
K K7 1 0.9971 0.0000 0.6961 1
Na Na8 1 0.5162 0.0000 0.9911 1
Na Na9 1 0.5166 0.0000 0.7915 1
Nb Nb10 1 0.0058 0.5000 0.1921 1
Nb Nb11 1 0.0064 0.5000 0.3926 1
Nb Nb12 1 0.0067 0.5000 0.5932 1
Nb Nb13 1 0.0079 0.5000 0.9927 1
Nb Nb14 1 0.0089 0.5000 0.7938 1
Nb Nb15 1 0.4981 0.5000 0.0912 1
Nb Nb16 1 0.4995 0.5000 0.8929 1
Nb Nb17 1 0.5004 0.5000 0.2924 1
Nb Nb18 1 0.5009 0.5000 0.4928 1
Nb Nb19 1 0.5021 0.5000 0.6942 1
O O20 1 0.0019 0.0000 0.2004 1
O O21 1 0.0024 0.0000 0.4007 1
O O22 1 0.0026 0.0000 0.6011 1
O O23 1 0.2318 0.5000 0.0526 1
O O24 1 0.2324 0.5000 0.8539 1
O O25 1 0.2414 0.5000 0.2518 1
O O26 1 0.2416 0.5000 0.4522 1
O O27 1 0.2423 0.5000 0.6532 1
O O28 1 0.2563 0.5000 0.5525 1
O O29 1 0.2564 0.5000 0.1518 1
O O30 1 0.2564 0.5000 0.3521 1
O O31 1 0.2696 0.5000 0.9547 1
O O32 1 0.2696 0.5000 0.7554 1
O O33 1 0.4987 0.0000 0.7034 1
O O34 1 0.4988 0.0000 0.3006 1
O O35 1 0.4989 0.0000 0.9023 1
O O36 1 0.4989 0.0000 0.5008 1
O O37 1 0.4991 0.0000 0.0995 1
O O38 1 0.7219 0.5000 0.8463 1
O O39 1 0.7227 0.5000 0.0452 1
O O40 1 0.7327 0.5000 0.6491 1
O O41 1 0.7337 0.5000 0.2480 1
O O42 1 0.7339 0.5000 0.4484 1
O O43 1 0.7639 0.5000 0.3481 1
O O44 1 0.7642 0.5000 0.1471 1
O O45 1 0.7644 0.5000 0.5485 1
O O46 1 0.7694 0.5000 0.9467 1
O O47 1 0.7695 0.5000 0.7481 1
O O48 1 0.9972 0.0000 0.0001 1
O O49 1 0.9979 0.0000 0.8009 1
] | 2.038 | 0.01 | 0.4593 | 0.0152 |
MP | KNa2NiO2 | data_[K8Na16Ni8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.2750]
_cell_length_b [10.6007]
_cell_length_c [12.4511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [KNa2NiO2]
_chemical_formula_sum '[K8 Na16 Ni8 O16]'
_cell_volume [828.2349]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.1875 0.8691 1
Na Na1 8 0.2282 0.0000 0.5000 1
Na Na2 8 0.2500 0.0275 0.2500 1
Ni Ni3 8 0.0000 0.2479 0.1237 1
O O4 8 0.0000 0.0795 0.1136 1
O O5 8 0.0000 0.0824 0.6373 1
] | 1.542 | 0.078 | 0.3994 | 0.0768 |
MP | Sn(C4N3)2 | data_[Sn3C24N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [13.8342]
_cell_length_b [13.8342]
_cell_length_c [5.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Sn(C4N3)2]
_chemical_formula_sum '[Sn3 C24 N18]'
_cell_volume [857.6629]
_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
[
Sn Sn0 2 0.3333 0.6667 0.7853 1
Sn Sn1 1 0.0000 0.0000 0.3329 1
C C2 6 0.1007 0.6228 0.1366 1
C C3 6 0.1019 0.3752 0.6992 1
C C4 3 0.0000 0.1967 0.9139 1
C C5 3 0.0000 0.2820 0.7705 1
C C6 3 0.0000 0.6189 0.1947 1
C C7 3 0.0000 0.7127 0.3017 1
N N8 6 0.1848 0.6248 0.0912 1
N N9 6 0.1877 0.4523 0.6393 1
N N10 3 0.0000 0.1241 0.0302 1
N N11 3 0.0000 0.7908 0.3894 1
] | 3.136 | 0.302 | 0.5588 | 0.2098 |
MP | RbHfCu3Se4 | data_[Rb1Hf1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.3086]
_cell_length_b [6.3086]
_cell_length_c [6.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [RbHfCu3Se4]
_chemical_formula_sum '[Rb1 Hf1 Cu3 Se4]'
_cell_volume [251.0701]
_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
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Hf Hf1 1 0.0000 0.0000 0.0000 1
Cu Cu2 3 0.0000 0.0000 0.5000 1
Se Se3 4 0.2259 0.2259 0.2259 1
] | 1.551 | 0.127 | 0.4006 | 0.1113 |
MP | VH6SO10 | data_[V2H12S2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4690]
_cell_length_b [7.6839]
_cell_length_c [7.9052]
_cell_angle_alpha [79.3936]
_cell_angle_beta [75.4125]
_cell_angle_gamma [71.6637]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VH6SO10]
_chemical_formula_sum '[V2 H12 S2 O20]'
_cell_volume [414.0468]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.2820 0.8643 0.1868 1
H H1 2 0.0364 0.1468 0.8007 1
H H2 2 0.0851 0.6053 0.0508 1
H H3 2 0.1156 0.7408 0.5111 1
H H4 2 0.2151 0.8829 0.5531 1
H H5 2 0.3875 0.4473 0.8165 1
H H6 2 0.4488 0.4535 0.2762 1
S S7 2 0.4322 0.9186 0.7627 1
O O8 2 0.0113 0.4558 0.4383 1
O O9 2 0.0920 0.5216 0.9653 1
O O10 2 0.0942 0.7617 0.1813 1
O O11 2 0.1710 0.0794 0.1559 1
O O12 2 0.1875 0.8306 0.4585 1
O O13 2 0.2367 0.9699 0.7258 1
O O14 2 0.4256 0.8248 0.9530 1
O O15 2 0.4271 0.2133 0.3491 1
O O16 2 0.4760 0.5742 0.2400 1
O O17 2 0.4864 0.0940 0.7514 1
] | 0.095 | 0.01 | 0.0619 | 0.0152 |
MP | Ba2ScNbO6 | data_[Ba8Sc4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3341]
_cell_length_b [8.3341]
_cell_length_c [8.3341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2ScNbO6]
_chemical_formula_sum '[Ba8 Sc4 Nb4 O24]'
_cell_volume [578.8693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2437 1
] | 2.572 | 0.0 | 0.5121 | 0.0 |
MP | Hg4Pb2N6O19 | data_[Hg32Pb16N48O152]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [15.8731]
_cell_length_b [15.8731]
_cell_length_c [15.8731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Hg4Pb2N6O19]
_chemical_formula_sum '[Hg32 Pb16 N48 O152]'
_cell_volume [3999.3465]
_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
[
Hg Hg0 32 0.0789 0.0789 0.5789 1
Pb Pb1 16 0.1250 0.1250 0.1250 1
N N2 48 0.0000 0.0000 0.2404 1
O O3 96 0.0300 0.2009 0.7991 1
O O4 48 0.0000 0.0000 0.1598 1
O O5 8 0.0000 0.0000 0.5000 1
] | 1.808 | 0.0 | 0.4331 | 0.0 |
MP | PrZr2F11 | data_[Pr4Zr8F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.9011]
_cell_length_b [10.2033]
_cell_length_c [11.1094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [PrZr2F11]
_chemical_formula_sum '[Pr4 Zr8 F44]'
_cell_volume [895.6132]
_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 0.0000 0.2500 1
Zr Zr1 8 0.1336 0.3194 0.5000 1
F F2 16 0.1020 0.8154 0.1368 1
F F3 16 0.2357 0.0762 0.1300 1
F F4 8 0.1296 0.7196 0.5000 1
F F5 4 0.0000 0.5000 0.0000 1
] | 5.761 | 0.011 | 0.7088 | 0.0164 |
MP | La3Se4Cl | data_[La12Se16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.8293]
_cell_length_b [8.0085]
_cell_length_c [8.6005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [La3Se4Cl]
_chemical_formula_sum '[La12 Se16 Cl4]'
_cell_volume [883.6398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0100 0.0800 0.2516 1
La La1 4 0.1750 0.5150 0.9985 1
La La2 4 0.1813 0.5268 0.4992 1
Se Se3 4 0.0008 0.4646 0.2533 1
Se Se4 4 0.0996 0.1627 0.9540 1
Se Se5 4 0.1884 0.8265 0.2495 1
Se Se6 4 0.2189 0.8003 0.7522 1
Cl Cl7 4 0.1022 0.1606 0.5419 1
] | 1.208 | 0.003 | 0.3503 | 0.0058 |
MP | K3NaAl12Si12(HO6)8 | data_[K6Na2Al24Si24H16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
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/c]
_cell_length_a [10.4099]
_cell_length_b [9.0391]
_cell_length_c [21.6370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [K3NaAl12Si12(HO6)8]
_chemical_formula_sum '[K6 Na2 Al24 Si24 H16 O96]'
_cell_volume [1874.3326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2476 0.0952 0.7496 1
K K1 2 0.0000 0.3953 0.2500 1
Na Na2 2 0.5000 0.4329 0.2500 1
Al Al3 4 0.0966 0.2613 0.8626 1
Al Al4 4 0.1236 0.0860 0.9992 1
Al Al5 4 0.1262 0.4160 0.9993 1
Al Al6 4 0.3743 0.4157 0.5006 1
Al Al7 4 0.3776 0.0859 0.5014 1
Al Al8 4 0.4056 0.2608 0.6379 1
Si Si9 4 0.0940 0.0707 0.3635 1
Si Si10 4 0.1469 0.4299 0.6380 1
Si Si11 4 0.1620 0.2444 0.1364 1
Si Si12 4 0.3402 0.2441 0.3639 1
Si Si13 4 0.3546 0.4312 0.8616 1
Si Si14 4 0.4073 0.0705 0.1376 1
H H15 4 0.1270 0.3414 0.4465 1
H H16 4 0.1293 0.1455 0.5680 1
H H17 4 0.3701 0.1465 0.9335 1
H H18 4 0.3735 0.3427 0.0545 1
O O19 4 0.0353 0.0853 0.8280 1
O O20 4 0.0354 0.1931 0.1595 1
O O21 4 0.0363 0.3925 0.6717 1
O O22 4 0.0723 0.4481 0.5553 1
O O23 4 0.0724 0.0570 0.5513 1
O O24 4 0.1065 0.2496 0.0550 1
O O25 4 0.1417 0.2502 0.9499 1
O O26 4 0.1760 0.0600 0.4456 1
O O27 4 0.1775 0.4341 0.4496 1
O O28 4 0.2046 0.1337 0.3311 1
O O29 4 0.2195 0.4073 0.1698 1
O O30 4 0.2383 0.3016 0.8410 1
O O31 4 0.2636 0.3005 0.6589 1
O O32 4 0.2833 0.4065 0.3308 1
O O33 4 0.2949 0.1310 0.1692 1
O O34 4 0.3225 0.4354 0.0502 1
O O35 4 0.3252 0.0589 0.0554 1
O O36 4 0.3610 0.2505 0.5507 1
O O37 4 0.3954 0.2487 0.4453 1
O O38 4 0.4264 0.0571 0.9487 1
O O39 4 0.4284 0.4485 0.9445 1
O O40 4 0.4652 0.3971 0.8269 1
O O41 4 0.4655 0.1954 0.3395 1
O O42 4 0.4687 0.0854 0.6726 1
] | 4.827 | 0.017 | 0.6643 | 0.0232 |
MP | SnH14C4(Br2N)2 | data_[Sn2H28C8Br8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7312]
_cell_length_b [12.5156]
_cell_length_c [8.6361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH14C4(Br2N)2]
_chemical_formula_sum '[Sn2 H28 C8 Br8 N4]'
_cell_volume [722.5311]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1063 0.5947 0.8750 1
H H2 4 0.1736 0.7372 0.6675 1
H H3 4 0.2213 0.0331 0.3595 1
H H4 4 0.3325 0.6968 0.5253 1
H H5 4 0.3724 0.5821 0.9128 1
H H6 4 0.3744 0.5288 0.6448 1
H H7 4 0.4340 0.7118 0.7249 1
C C8 4 0.2374 0.5529 0.8411 1
C C9 4 0.3012 0.6873 0.6462 1
Br Br10 4 0.1583 0.1848 0.0835 1
Br Br11 4 0.2504 0.5189 0.2870 1
N N12 4 0.2558 0.5737 0.6745 1
] | 2.337 | 0.121 | 0.4901 | 0.1073 |
MP | CdSO3 | data_[Cd18S18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [13.5818]
_cell_length_b [13.5818]
_cell_length_c [8.4841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdSO3]
_chemical_formula_sum '[Cd18 S18 O54]'
_cell_volume [1355.3469]
_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
[
Cd Cd0 18 0.0467 0.7788 0.5945 1
S S1 18 0.0151 0.8400 0.1964 1
O O2 18 0.0125 0.2806 0.8572 1
O O3 18 0.0291 0.1761 0.6300 1
O O4 18 0.0934 0.5206 0.8837 1
] | 3.045 | 0.099 | 0.5518 | 0.0922 |
MP | Sm2SiTeO4 | data_[Sm8Si4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.2839]
_cell_length_b [7.1766]
_cell_length_c [11.2176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Sm2SiTeO4]
_chemical_formula_sum '[Sm8 Si4 Te4 O16]'
_cell_volume [505.8783]
_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 0.1125 0.0367 0.2500 1
Sm Sm1 4 0.3881 0.7500 0.0000 1
Si Si2 4 0.1143 0.2500 0.0000 1
Te Te3 4 0.4047 0.0844 0.7500 1
O O4 8 0.0499 0.7328 0.6162 1
O O5 8 0.2714 0.0749 0.0353 1
] | 2.079 | 0.0 | 0.4637 | 0.0 |
MP | Tb2O3 | data_[Tb2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7047]
_cell_length_b [3.7047]
_cell_length_c [5.9053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tb2O3]
_chemical_formula_sum '[Tb2 O3]'
_cell_volume [70.1903]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.3333 0.6667 0.2498 1
O O1 2 0.3333 0.6667 0.6453 1
O O2 1 0.0000 0.0000 0.0000 1
] | 4.134 | 0.039 | 0.6259 | 0.0447 |
MP | SrYGa3O7 | data_[Sr4Y4Ga12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.1752]
_cell_length_b [11.5015]
_cell_length_c [5.2984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SrYGa3O7]
_chemical_formula_sum '[Sr4 Y4 Ga12 O28]'
_cell_volume [681.0066]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1625 0.5085 1
Y Y1 4 0.1596 0.5000 0.4821 1
Ga Ga2 4 0.0000 0.3609 0.9647 1
Ga Ga3 4 0.1502 0.0000 0.0326 1
Ga Ga4 4 0.2500 0.2500 0.0083 1
O O5 8 0.1269 0.2915 0.7956 1
O O6 8 0.2233 0.1216 0.2177 1
O O7 4 0.0000 0.3764 0.3081 1
O O8 4 0.1595 0.0000 0.6919 1
O O9 2 0.0000 0.0000 0.1757 1
O O10 2 0.0000 0.5000 0.7785 1
] | 3.178 | 0.025 | 0.562 | 0.0315 |
MP | Ta2Zn4O9 | data_[Ta8Zn16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8643]
_cell_length_b [8.9601]
_cell_length_c [10.4887]
_cell_angle_alpha [87.6056]
_cell_angle_beta [87.5013]
_cell_angle_gamma [61.2328]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta2Zn4O9]
_chemical_formula_sum '[Ta8 Zn16 O36]'
_cell_volume [729.3469]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.3069 0.0021 0.2426 1
Ta Ta1 2 0.3257 0.3532 0.7966 1
Ta Ta2 2 0.3307 0.3538 0.3008 1
Ta Ta3 1 0.0000 0.0000 0.0000 1
Ta Ta4 1 0.0000 0.0000 0.5000 1
Zn Zn5 2 0.0079 0.2564 0.7319 1
Zn Zn6 2 0.0399 0.3444 0.0660 1
Zn Zn7 2 0.0990 0.5673 0.5577 1
Zn Zn8 2 0.2250 0.7970 0.7579 1
Zn Zn9 2 0.3280 0.5949 0.0460 1
Zn Zn10 2 0.3410 0.0595 0.5710 1
Zn Zn11 2 0.3636 0.6744 0.4604 1
Zn Zn12 2 0.4245 0.9006 0.9510 1
O O13 2 0.0890 0.0475 0.8382 1
O O14 2 0.0902 0.7615 0.4411 1
O O15 2 0.1014 0.0515 0.3397 1
O O16 2 0.1167 0.7547 0.9459 1
O O17 2 0.1268 0.4148 0.4077 1
O O18 2 0.1287 0.4078 0.9074 1
O O19 2 0.2161 0.5609 0.2003 1
O O20 2 0.2211 0.9547 0.0836 1
O O21 2 0.2251 0.2592 0.6740 1
O O22 2 0.2297 0.9111 0.5791 1
O O23 2 0.2370 0.5696 0.7021 1
O O24 2 0.2378 0.2343 0.1757 1
O O25 2 0.4082 0.0887 0.3800 1
O O26 2 0.4355 0.4237 0.4229 1
O O27 2 0.4430 0.7688 0.3129 1
O O28 2 0.4524 0.4044 0.9212 1
O O29 2 0.4570 0.7542 0.8108 1
O O30 2 0.4650 0.0939 0.8763 1
] | 2.9 | 0.038 | 0.5402 | 0.0438 |
MP | Na4MoS3O14 | data_[Na16Mo4S12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.6264]
_cell_length_b [9.4705]
_cell_length_c [15.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na4MoS3O14]
_chemical_formula_sum '[Na16 Mo4 S12 O56]'
_cell_volume [1253.9923]
_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 0.0679 0.0341 0.7878 1
Na Na1 4 0.1700 0.9860 0.5306 1
Na Na2 4 0.1943 0.2599 0.1826 1
Na Na3 4 0.1999 0.5804 0.3383 1
Mo Mo4 4 0.2258 0.6085 0.0731 1
S S5 4 0.0280 0.6435 0.5156 1
S S6 4 0.0781 0.7029 0.8815 1
S S7 4 0.1271 0.8768 0.2038 1
O O8 4 0.0016 0.2032 0.0707 1
O O9 4 0.0350 0.4055 0.2727 1
O O10 4 0.0528 0.5208 0.0565 1
O O11 4 0.0689 0.5528 0.8549 1
O O12 4 0.0731 0.2413 0.5754 1
O O13 4 0.1064 0.7429 0.5750 1
O O14 4 0.1095 0.0796 0.9435 1
O O15 4 0.1125 0.7940 0.8065 1
O O16 4 0.1184 0.7789 0.1227 1
O O17 4 0.1455 0.5193 0.4953 1
O O18 4 0.2034 0.4696 0.6685 1
O O19 4 0.2047 0.7215 0.9491 1
O O20 4 0.2104 0.0054 0.1764 1
O O21 4 0.2135 0.8019 0.2722 1
] | 2.787 | 0.0 | 0.5308 | 0.0 |
MP | Cs4PbCl6 | data_[Cs24Pb6Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.5009]
_cell_length_b [13.5009]
_cell_length_c [16.8453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs4PbCl6]
_chemical_formula_sum '[Cs24 Pb6 Cl36]'
_cell_volume [2659.0907]
_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
[
Cs Cs0 18 0.0000 0.3720 0.7500 1
Cs Cs1 6 0.0000 0.0000 0.2500 1
Pb Pb2 6 0.0000 0.0000 0.0000 1
Cl Cl3 36 0.0275 0.1882 0.8988 1
] | 4.289 | 0.0 | 0.635 | 0.0 |
MP | Fe(PO3)3 | data_[Fe4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.5349]
_cell_length_b [8.5974]
_cell_length_c [8.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Fe(PO3)3]
_chemical_formula_sum '[Fe4 P12 O36]'
_cell_volume [637.5875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1319 0.1425 0.1477 1
P P1 4 0.0351 0.6773 0.6908 1
P P2 4 0.1822 0.5145 0.1871 1
P P3 4 0.2006 0.1918 0.5500 1
O O4 4 0.0422 0.2194 0.6471 1
O O5 4 0.0893 0.1240 0.9193 1
O O6 4 0.0996 0.5963 0.3173 1
O O7 4 0.1028 0.3751 0.1176 1
O O8 4 0.1369 0.8117 0.6423 1
O O9 4 0.1442 0.5327 0.7436 1
O O10 4 0.1531 0.1608 0.3873 1
O O11 4 0.1921 0.9178 0.1344 1
O O12 4 0.2221 0.6367 0.0527 1
] | 2.846 | 0.015 | 0.5358 | 0.021 |
MP | LiMnP2O7 | data_[Li2Mn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.8088]
_cell_length_b [8.3527]
_cell_length_c [7.1171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMnP2O7]
_chemical_formula_sum '[Li2 Mn2 P4 O14]'
_cell_volume [269.8014]
_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 0.1821 0.3817 0.1805 1
Mn Mn1 2 0.2111 0.7432 0.2265 1
P P2 2 0.2112 0.4539 0.5943 1
P P3 2 0.4002 0.0632 0.0125 1
O O4 2 0.0660 0.9144 0.3532 1
O O5 2 0.1373 0.5368 0.3945 1
O O6 2 0.1911 0.2086 0.9779 1
O O7 2 0.2429 0.9030 0.9881 1
O O8 2 0.3891 0.5690 0.1102 1
O O9 2 0.3980 0.3026 0.6019 1
O O10 2 0.4000 0.5846 0.7560 1
] | 1.315 | 0.144 | 0.367 | 0.1224 |
MP | K2MnH8(SO6)2 | data_[K8Mn4H32S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1017]
_cell_length_b [9.6971]
_cell_length_c [12.0915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MnH8(SO6)2]
_chemical_formula_sum '[K8 Mn4 H32 S8 O48]'
_cell_volume [1178.9646]
_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 0.2400 0.7319 0.1702 1
K K1 4 0.2589 0.2414 0.6690 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
Mn Mn3 2 0.5000 0.0000 0.5000 1
H H4 4 0.0308 0.7142 0.9424 1
H H5 4 0.0477 0.2146 0.4465 1
H H6 4 0.2661 0.1410 0.4115 1
H H7 4 0.2684 0.6411 0.9216 1
H H8 4 0.2715 0.0164 0.9268 1
H H9 4 0.2798 0.5155 0.5548 1
H H10 4 0.3830 0.2488 0.9210 1
H H11 4 0.3913 0.7421 0.9216 1
S S12 4 0.0473 0.5050 0.7965 1
S S13 4 0.4773 0.5074 0.2926 1
O O14 4 0.0183 0.2269 0.0073 1
O O15 4 0.0672 0.5152 0.6763 1
O O16 4 0.0945 0.0050 0.6849 1
O O17 4 0.1128 0.1258 0.3415 1
O O18 4 0.1163 0.6268 0.8543 1
O O19 4 0.2170 0.5148 0.4864 1
O O20 4 0.3518 0.1656 0.4554 1
O O21 4 0.3545 0.6660 0.9650 1
O O22 4 0.3792 0.5250 0.6822 1
O O23 4 0.3933 0.0884 0.8539 1
O O24 4 0.4365 0.0109 0.6707 1
O O25 4 0.4519 0.6529 0.3235 1
] | 4.636 | 0.001 | 0.6543 | 0.0024 |
MP | Rb8Ta6O23 | data_[Rb32Ta24O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5368]
_cell_length_b [15.1540]
_cell_length_c [14.6920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb8Ta6O23]
_chemical_formula_sum '[Rb32 Ta24 O92]'
_cell_volume [2791.0726]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0377 0.0751 0.1227 1
Rb Rb1 8 0.1368 0.4094 0.8182 1
Rb Rb2 8 0.2293 0.3465 0.0849 1
Rb Rb3 4 0.0000 0.1615 0.7500 1
Rb Rb4 4 0.0000 0.3480 0.2500 1
Ta Ta5 8 0.0615 0.2625 0.5296 1
Ta Ta6 8 0.2142 0.2254 0.3430 1
Ta Ta7 8 0.2389 0.0927 0.5277 1
O O8 8 0.0462 0.4817 0.1124 1
O O9 8 0.0671 0.2410 0.3960 1
O O10 8 0.0799 0.2682 0.9462 1
O O11 8 0.0888 0.1328 0.5476 1
O O12 8 0.1042 0.3887 0.5003 1
O O13 8 0.1271 0.2824 0.6537 1
O O14 8 0.1543 0.0280 0.7814 1
O O15 8 0.1823 0.2095 0.2232 1
O O16 8 0.2089 0.1022 0.3935 1
O O17 8 0.2236 0.3580 0.3489 1
O O18 8 0.2293 0.0248 0.0478 1
O O19 4 0.2500 0.2500 0.5000 1
] | 0.075 | 0.188 | 0.0516 | 0.1491 |
MP | PdSeO4 | data_[Pd4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3322]
_cell_length_b [5.7220]
_cell_length_c [8.1999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PdSeO4]
_chemical_formula_sum '[Pd4 Se4 O16]'
_cell_volume [389.4468]
_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
[
Pd Pd0 4 0.2500 0.2500 0.0000 1
Se Se1 4 0.0000 0.0649 0.2500 1
O O2 8 0.0274 0.2364 0.0850 1
O O3 8 0.1712 0.0949 0.7841 1
] | 1.202 | 0.008 | 0.3494 | 0.0128 |
MP | SiO2 | data_[Si64O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.1162]
_cell_length_b [34.4406]
_cell_length_c [21.5741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si64 O128]'
_cell_volume [3801.0290]
_cell_formula_units_Z [64]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0339 0.1996 0.9900 1
Si Si1 8 0.0393 0.2766 0.5668 1
Si Si2 8 0.0430 0.9671 0.8207 1
Si Si3 8 0.0458 0.3310 0.8214 1
Si Si4 8 0.0475 0.1206 0.3554 1
Si Si5 8 0.0522 0.1122 0.5043 1
Si Si6 8 0.0529 0.4896 0.8969 1
Si Si7 8 0.0567 0.4375 0.0218 1
O O8 8 0.0006 0.4663 0.0796 1
O O9 8 0.0060 0.1552 0.5340 1
O O10 8 0.0074 0.2925 0.8637 1
O O11 8 0.0108 0.0796 0.1788 1
O O12 8 0.0109 0.7707 0.0682 1
O O13 8 0.0123 0.1150 0.4295 1
O O14 8 0.0379 0.4603 0.9559 1
O O15 8 0.1521 0.0806 0.9684 1
O O16 8 0.1541 0.4023 0.4784 1
O O17 8 0.1558 0.3655 0.6595 1
O O18 8 0.1573 0.1528 0.1705 1
O O19 8 0.1582 0.0114 0.1329 1
O O20 8 0.1605 0.4768 0.6557 1
O O21 8 0.1698 0.2104 0.4551 1
O O22 8 0.1707 0.2954 0.9823 1
O O23 4 0.0000 0.0174 0.2500 1
O O24 4 0.0000 0.3179 0.7500 1
] | 5.694 | 0.02 | 0.7058 | 0.0264 |
MP | Sr18Ca3Cr14O56 | data_[Sr54Ca9Cr42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [11.2476]
_cell_length_b [11.2476]
_cell_length_c [40.3280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sr18Ca3Cr14O56]
_chemical_formula_sum '[Sr54 Ca9 Cr42 O168]'
_cell_volume [4418.2808]
_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
[
Sr Sr0 9 0.0524 0.5331 0.8348 1
Sr Sr1 9 0.0554 0.5164 0.2285 1
Sr Sr2 9 0.0590 0.5405 0.7285 1
Sr Sr3 9 0.0617 0.5261 0.3353 1
Sr Sr4 9 0.1778 0.7974 0.4667 1
Sr Sr5 9 0.1808 0.3836 0.9642 1
Ca Ca6 3 0.0000 0.0000 0.2338 1
Ca Ca7 3 0.0000 0.0000 0.4334 1
Ca Ca8 3 0.0000 0.0000 0.7355 1
Cr Cr9 9 0.0212 0.4958 0.5352 1
Cr Cr10 9 0.0300 0.5291 0.0354 1
Cr Cr11 9 0.1571 0.3479 0.7670 1
Cr Cr12 9 0.1577 0.8107 0.2677 1
Cr Cr13 3 0.0000 0.0000 0.0009 1
Cr Cr14 3 0.0000 0.0000 0.5031 1
O O15 9 0.0014 0.8578 0.4818 1
O O16 9 0.0047 0.2464 0.3535 1
O O17 9 0.0054 0.1445 0.9887 1
O O18 9 0.0066 0.7575 0.8536 1
O O19 9 0.0196 0.7304 0.6147 1
O O20 9 0.0218 0.2907 0.1130 1
O O21 9 0.0573 0.3810 0.5142 1
O O22 9 0.0593 0.6765 0.0148 1
O O23 9 0.0626 0.4868 0.5752 1
O O24 9 0.0777 0.8467 0.4079 1
O O25 9 0.0786 0.9070 0.2755 1
O O26 9 0.0799 0.1734 0.7748 1
O O27 9 0.0984 0.4167 0.2853 1
O O28 9 0.1010 0.6818 0.7837 1
O O29 9 0.1769 0.0858 0.1958 1
O O30 9 0.1824 0.7962 0.2264 1
O O31 9 0.1834 0.0947 0.6985 1
O O32 9 0.1858 0.3914 0.7254 1
O O33 3 0.0000 0.0000 0.0421 1
O O34 3 0.0000 0.0000 0.5464 1
] | 0.355 | 0.0 | 0.1628 | 0.0 |
MP | CaTi2PbO6 | data_[Ca1Ti2Pb1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9013]
_cell_length_b [3.9013]
_cell_length_c [8.1786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaTi2PbO6]
_chemical_formula_sum '[Ca1 Ti2 Pb1 O6]'
_cell_volume [124.4768]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0368 1
Ti Ti1 1 0.5000 0.5000 0.2570 1
Ti Ti2 1 0.5000 0.5000 0.7692 1
Pb Pb3 1 0.0000 0.0000 0.5269 1
O O4 2 0.0000 0.5000 0.2202 1
O O5 2 0.0000 0.5000 0.7393 1
O O6 1 0.5000 0.5000 0.4820 1
O O7 1 0.5000 0.5000 0.9870 1
] | 2.001 | 0.035 | 0.4553 | 0.0411 |
MP | MoH2N2Cl5O | data_[Mo4H8N8Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8019]
_cell_length_b [9.9704]
_cell_length_c [7.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MoH2N2Cl5O]
_chemical_formula_sum '[Mo4 H8 N8 Cl20 O4]'
_cell_volume [968.3642]
_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
[
Mo Mo0 4 0.1160 0.7500 0.8073 1
H H1 8 0.0448 0.1687 0.9673 1
N N2 8 0.1440 0.0001 0.3453 1
Cl Cl3 8 0.1067 0.5114 0.8177 1
Cl Cl4 4 0.0069 0.7500 0.5577 1
Cl Cl5 4 0.2154 0.7500 0.0699 1
Cl Cl6 4 0.2475 0.7500 0.6027 1
O O7 4 0.0073 0.2500 0.9964 1
] | 1.332 | 1.048 | 0.3695 | 0.4666 |
MP | SrCuAs | data_[Sr2Cu2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2906]
_cell_length_b [4.2906]
_cell_length_c [8.5483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrCuAs]
_chemical_formula_sum '[Sr2 Cu2 As2]'
_cell_volume [136.2847]
_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
Cu Cu1 2 0.3333 0.6667 0.7500 1
As As2 2 0.3333 0.6667 0.2500 1
] | 0.004 | 0.0 | 0.0051 | 0.0 |
MP | K2Na2Eu4Nb2O13 | data_[K8Na8Eu16Nb8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.5284]
_cell_length_b [5.7453]
_cell_length_c [11.3852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Na2Eu4Nb2O13]
_chemical_formula_sum '[K8 Na8 Eu16 Nb8 O52]'
_cell_volume [1436.1518]
_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 0.2494 0.4477 0.6333 1
Na Na1 8 0.1583 0.0383 0.0227 1
Eu Eu2 8 0.0626 0.0335 0.1744 1
Eu Eu3 8 0.0628 0.4581 0.4483 1
Nb Nb4 8 0.1505 0.4659 0.7815 1
O O5 8 0.0009 0.2484 0.9788 1
O O6 8 0.1009 0.2692 0.8406 1
O O7 8 0.1297 0.3109 0.1367 1
O O8 8 0.1314 0.2227 0.6410 1
O O9 8 0.1338 0.2735 0.3764 1
O O10 8 0.2351 0.4366 0.8759 1
O O11 4 0.0000 0.2412 0.2500 1
] | 0.011 | 0.071 | 0.0114 | 0.0714 |
MP | MgH18C4SN8O9 | data_[Mg4H72C16S4N32O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
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 [P2_1/c]
_cell_length_a [9.4209]
_cell_length_b [14.8731]
_cell_length_c [14.3463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH18C4SN8O9]
_chemical_formula_sum '[Mg4 H72 C16 S4 N32 O36]'
_cell_volume [1591.0178]
_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 0.2826 0.6757 0.6610 1
H H1 4 0.0487 0.6110 0.2542 1
H H2 4 0.0684 0.7205 0.2185 1
H H3 4 0.0776 0.1593 0.6691 1
H H4 4 0.1774 0.1225 0.4966 1
H H5 4 0.1781 0.1436 0.0174 1
H H6 4 0.1795 0.5044 0.6113 1
H H7 4 0.1805 0.0144 0.4531 1
H H8 4 0.2182 0.5212 0.5196 1
H H9 4 0.2328 0.6895 0.9849 1
H H10 4 0.2762 0.5066 0.3090 1
H H11 4 0.2957 0.1977 0.7369 1
H H12 4 0.3177 0.6640 0.9114 1
H H13 4 0.3378 0.1737 0.9347 1
H H14 4 0.3520 0.1902 0.1526 1
H H15 4 0.3530 0.0174 0.3049 1
H H16 4 0.4298 0.2382 0.5383 1
H H17 4 0.4495 0.5702 0.0796 1
H H18 4 0.4511 0.5383 0.3048 1
C C19 4 0.0972 0.2371 0.0824 1
C C20 4 0.2659 0.6371 0.2540 1
C C21 4 0.4219 0.0631 0.6072 1
C C22 4 0.4581 0.7438 0.5457 1
S S23 4 0.0163 0.5624 0.7047 1
N N24 4 0.1065 0.6548 0.2320 1
N N25 4 0.1607 0.2061 0.6731 1
N N26 4 0.2174 0.1836 0.0869 1
N N27 4 0.2458 0.0646 0.5143 1
N N28 4 0.3354 0.5538 0.2920 1
N N29 4 0.3445 0.6845 0.9888 1
N N30 4 0.4212 0.2280 0.9731 1
N N31 4 0.4892 0.0150 0.3674 1
O O32 4 0.0364 0.5619 0.8158 1
O O33 4 0.0701 0.7345 0.5032 1
O O34 4 0.0954 0.0209 0.1953 1
O O35 4 0.1100 0.6438 0.7033 1
O O36 4 0.1788 0.0667 0.8986 1
O O37 4 0.2519 0.5405 0.5962 1
O O38 4 0.3466 0.6964 0.2389 1
O O39 4 0.4554 0.6970 0.6188 1
O O40 4 0.4978 0.1344 0.6681 1
] | 5.306 | 0.011 | 0.688 | 0.0164 |
MP | Na5LiCo2P2(CO7)2 | data_[Na5Li1Co2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1961]
_cell_length_b [6.7378]
_cell_length_c [8.8387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na5LiCo2P2(CO7)2]
_chemical_formula_sum '[Na5 Li1 Co2 P2 C2 O14]'
_cell_volume [309.1394]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2641 0.2412 0.7286 1
Na Na1 2 0.7401 0.2583 0.2662 1
Na Na2 1 0.7754 0.0000 0.9147 1
Li Li3 1 0.2248 0.5000 0.1062 1
Co Co4 1 0.2234 0.0000 0.3437 1
Co Co5 1 0.7828 0.5000 0.6469 1
P P6 1 0.2802 0.5000 0.4103 1
P P7 1 0.7243 0.0000 0.5827 1
C C8 1 0.2873 0.0000 0.0590 1
C C9 1 0.7055 0.5000 0.9494 1
O O10 2 0.2038 0.3165 0.3095 1
O O11 2 0.8002 0.1858 0.6824 1
O O12 1 0.0606 0.0000 0.1162 1
O O13 1 0.1446 0.5000 0.5630 1
O O14 1 0.3143 0.0000 0.9148 1
O O15 1 0.4252 0.0000 0.5511 1
O O16 1 0.4870 0.0000 0.1541 1
O O17 1 0.5478 0.5000 0.8292 1
O O18 1 0.5775 0.5000 0.4436 1
O O19 1 0.6092 0.5000 0.0822 1
O O20 1 0.8583 0.0000 0.4302 1
O O21 1 0.9523 0.5000 0.9320 1
] | 2.697 | 0.013 | 0.5232 | 0.0188 |
MP | Tl2Te2O5 | data_[Tl8Te8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4940]
_cell_length_b [12.2609]
_cell_length_c [8.7919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2Te2O5]
_chemical_formula_sum '[Tl8 Te8 O20]'
_cell_volume [737.7487]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2076 0.5593 0.9780 1
Tl Tl1 4 0.4752 0.2138 0.7131 1
Te Te2 4 0.0729 0.2017 0.2959 1
Te Te3 4 0.1997 0.0292 0.9818 1
O O4 4 0.0518 0.5957 0.5671 1
O O5 4 0.1117 0.5443 0.2675 1
O O6 4 0.1281 0.1490 0.5137 1
O O7 4 0.2725 0.1721 0.8989 1
O O8 4 0.2755 0.1274 0.2603 1
] | 2.873 | 0.0 | 0.538 | 0.0 |
MP | Sr(LaS2)2 | data_[Sr4La8S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.8211]
_cell_length_b [8.8211]
_cell_length_c [8.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr(LaS2)2]
_chemical_formula_sum '[Sr4 La8 S16]'
_cell_volume [684.1742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
La La1 8 0.1285 0.2500 0.6250 1
S S2 16 0.0754 0.1736 0.3069 1
] | 2.028 | 0.0 | 0.4582 | 0.0 |
MP | K4MnO4 | data_[K8Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3372]
_cell_length_b [6.5423]
_cell_length_c [9.5305]
_cell_angle_alpha [78.8487]
_cell_angle_beta [71.5055]
_cell_angle_gamma [67.2423]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4MnO4]
_chemical_formula_sum '[K8 Mn2 O8]'
_cell_volume [344.4247]
_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 0.0376 0.7768 0.3765 1
K K1 2 0.2292 0.7473 0.9701 1
K K2 2 0.4132 0.2399 0.8424 1
K K3 2 0.4850 0.7249 0.5644 1
Mn Mn4 2 0.1561 0.2673 0.2488 1
O O5 2 0.1334 0.5398 0.6582 1
O O6 2 0.1682 0.0990 0.1115 1
O O7 2 0.2978 0.0391 0.3704 1
O O8 2 0.3280 0.4536 0.1928 1
] | 1.491 | 0.0 | 0.3924 | 0.0 |
MP | H10C3NClO | data_[H40C12N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4095]
_cell_length_b [7.7071]
_cell_length_c [5.4936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H10C3NClO]
_chemical_formula_sum '[H40 C12 N4 Cl4 O4]'
_cell_volume [610.0989]
_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
[
H H0 8 0.0647 0.6325 0.7181 1
H H1 8 0.0809 0.5904 0.2625 1
H H2 8 0.1443 0.0225 0.0271 1
H H3 8 0.2061 0.5924 0.2636 1
H H4 4 0.0012 0.2500 0.0560 1
H H5 4 0.2203 0.2500 0.4512 1
C C6 8 0.1438 0.5896 0.1500 1
C C7 4 0.0612 0.7500 0.8297 1
N N8 4 0.1430 0.7500 0.9963 1
Cl Cl9 4 0.1073 0.2500 0.6415 1
O O10 4 0.2224 0.7500 0.8388 1
] | 5.399 | 0.238 | 0.6924 | 0.177 |
MP | CuReO4 | data_[Cu6Re6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6329]
_cell_length_b [7.8595]
_cell_length_c [9.7471]
_cell_angle_alpha [101.4940]
_cell_angle_beta [104.6606]
_cell_angle_gamma [94.0455]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuReO4]
_chemical_formula_sum '[Cu6 Re6 O24]'
_cell_volume [477.7852]
_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
[
Re Re0 2 0.0506 0.5480 0.7642 1
Cu Cu1 2 0.1166 0.2107 0.9847 1
Re Re2 2 0.2274 0.1335 0.3417 1
Cu Cu3 2 0.2609 0.7873 0.5598 1
Re Re4 2 0.4036 0.8798 0.1038 1
Cu Cu5 2 0.4613 0.5422 0.3254 1
O O6 2 0.0217 0.7821 0.6532 1
O O7 2 0.0941 0.4057 0.8846 1
O O8 2 0.1299 0.5913 0.3917 1
O O9 2 0.1346 0.9629 0.1515 1
O O10 2 0.1929 0.3313 0.2000 1
O O11 2 0.2102 0.7570 0.9402 1
O O12 2 0.2183 0.9771 0.4478 1
O O13 2 0.2867 0.5558 0.7070 1
O O14 2 0.3638 0.0992 0.9622 1
O O15 2 0.4232 0.3018 0.4712 1
O O16 2 0.4532 0.7135 0.1992 1
O O17 2 0.4906 0.0782 0.2681 1
] | 0.671 | 0.078 | 0.2477 | 0.0768 |
MP | K3Zn(BO2)5 | data_[K12Zn4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
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 [7.7717]
_cell_length_b [19.4890]
_cell_length_c [8.1812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Zn(BO2)5]
_chemical_formula_sum '[K12 Zn4 B20 O40]'
_cell_volume [1057.1249]
_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 0.2411 0.7463 0.2771 1
K K1 4 0.3200 0.0627 0.0302 1
K K2 4 0.3378 0.0791 0.4869 1
Zn Zn3 4 0.1728 0.6070 0.4950 1
B B4 4 0.0534 0.1615 0.6251 1
B B5 4 0.1580 0.2122 0.1722 1
B B6 4 0.1742 0.5787 0.1441 1
B B7 4 0.1755 0.5775 0.8404 1
B B8 4 0.4209 0.1967 0.8052 1
O O9 4 0.0151 0.2360 0.6021 1
O O10 4 0.0308 0.6300 0.0663 1
O O11 4 0.0428 0.6319 0.7762 1
O O12 4 0.1088 0.1449 0.1465 1
O O13 4 0.2413 0.5496 0.7308 1
O O14 4 0.2470 0.5555 0.3245 1
O O15 4 0.2497 0.5521 0.0301 1
O O16 4 0.2722 0.1469 0.7394 1
O O17 4 0.3648 0.2326 0.2768 1
O O18 4 0.3830 0.6803 0.6067 1
] | 4.381 | 0.0 | 0.6402 | 0.0 |
MP | HfO2 | data_[Hf12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.8703]
_cell_length_b [5.8259]
_cell_length_c [16.0365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf12 O24]'
_cell_volume [455.0217]
_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
[
Hf Hf0 8 0.0028 0.3465 0.0841 1
Hf Hf1 4 0.0000 0.0221 0.2500 1
O O2 8 0.1999 0.3686 0.5308 1
O O3 8 0.2074 0.0673 0.3633 1
O O4 8 0.2194 0.3092 0.1962 1
] | 4.264 | 0.039 | 0.6335 | 0.0447 |
MP | BaSnF6 | data_[Ba3Sn3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.6078]
_cell_length_b [7.6078]
_cell_length_c [7.5406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaSnF6]
_chemical_formula_sum '[Ba3 Sn3 F18]'
_cell_volume [377.9707]
_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 0.0000 1
Sn Sn1 3 0.0000 0.0000 0.5000 1
F F2 18 0.0825 0.2353 0.6649 1
] | 4.988 | 0.0 | 0.6725 | 0.0 |
MP | PBrNF | data_[P12Br12N12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.9317]
_cell_length_b [10.5747]
_cell_length_c [8.2897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PBrNF]
_chemical_formula_sum '[P12 Br12 N12 F12]'
_cell_volume [1133.5969]
_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 8 0.1070 0.2039 0.0103 1
P P1 4 0.0000 0.3345 0.2448 1
Br Br2 8 0.2022 0.0406 0.0694 1
Br Br3 4 0.0000 0.2615 0.4909 1
N N4 8 0.1058 0.3027 0.1554 1
N N5 4 0.0000 0.1611 0.9324 1
F F6 8 0.1741 0.2638 0.8720 1
F F7 4 0.0000 0.4804 0.2804 1
] | 4.248 | 0.014 | 0.6326 | 0.0199 |
MP | NdAg(PO3)4 | data_[Nd4Ag4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
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 [7.3734]
_cell_length_b [13.3658]
_cell_length_c [12.4286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdAg(PO3)4]
_chemical_formula_sum '[Nd4 Ag4 P16 O48]'
_cell_volume [992.1430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0345 0.2185 0.0221 1
Ag Ag1 4 0.4318 0.2228 0.9326 1
P P2 4 0.0625 0.0900 0.2977 1
P P3 4 0.1580 0.6259 0.8041 1
P P4 4 0.3865 0.6136 0.2631 1
P P5 4 0.4930 0.5999 0.7466 1
O O6 4 0.0175 0.1325 0.8431 1
O O7 4 0.1237 0.1098 0.2039 1
O O8 4 0.1427 0.5205 0.8618 1
O O9 4 0.1487 0.1604 0.4129 1
O O10 4 0.1727 0.7064 0.8934 1
O O11 4 0.2072 0.5795 0.2906 1
O O12 4 0.2840 0.6878 0.1520 1
O O13 4 0.3023 0.1644 0.6996 1
O O14 4 0.3091 0.6072 0.5999 1
O O15 4 0.4037 0.1431 0.1048 1
O O16 4 0.4039 0.6208 0.8357 1
O O17 4 0.4243 0.5135 0.2079 1
] | 3.857 | 0.0 | 0.6088 | 0.0 |
MP | KInTe2 | data_[K4In4Te8]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.7939]
_cell_length_b [8.7939]
_cell_length_c [7.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KInTe2]
_chemical_formula_sum '[K4 In4 Te8]'
_cell_volume [574.7219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1
In In1 4 0.0000 0.5000 0.2500 1
Te Te2 8 0.1752 0.3248 0.5000 1
] | 0.987 | 0.0 | 0.3125 | 0.0 |
MP | CsCaBr3 | data_[Cs1Ca1Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.7726]
_cell_length_b [5.7726]
_cell_length_c [5.7726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsCaBr3]
_chemical_formula_sum '[Cs1 Ca1 Br3]'
_cell_volume [192.3606]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Ca Ca1 1 0.5000 0.5000 0.5000 1
Br Br2 3 0.0000 0.5000 0.5000 1
] | 4.392 | 0.0 | 0.6408 | 0.0 |
MP | Tb2MnS4 | data_[Tb8Mn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8102]
_cell_length_b [12.3784]
_cell_length_c [12.9093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb2MnS4]
_chemical_formula_sum '[Tb8 Mn4 S16]'
_cell_volume [608.8632]
_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 0.1372 0.9182 1
Tb Tb1 4 0.0000 0.3809 0.7158 1
Mn Mn2 4 0.0000 0.1262 0.5546 1
S S3 4 0.0000 0.0389 0.7294 1
S S4 4 0.0000 0.2087 0.3656 1
S S5 4 0.0000 0.2405 0.1048 1
S S6 4 0.0000 0.4909 0.5037 1
] | 0.044 | 0.022 | 0.0341 | 0.0285 |
MP | Na3Al2P2O8F3 | data_[Na12Al8P8O32F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
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 [Cmc2_1]
_cell_length_a [10.5264]
_cell_length_b [8.8775]
_cell_length_c [8.8569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na3Al2P2O8F3]
_chemical_formula_sum '[Na12 Al8 P8 O32 F12]'
_cell_volume [827.6557]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1113 0.3556 1
Na Na1 4 0.0000 0.2388 0.7219 1
Na Na2 4 0.0000 0.4746 0.4891 1
Al Al3 8 0.1800 0.2461 0.0044 1
P P4 8 0.2483 0.4994 0.2484 1
O O5 8 0.1606 0.0975 0.1541 1
O O6 8 0.1613 0.4034 0.1477 1
O O7 8 0.1613 0.3995 0.8481 1
O O8 8 0.1635 0.0999 0.8485 1
F F9 8 0.1446 0.2566 0.5045 1
F F10 4 0.0000 0.2498 0.9961 1
] | 5.009 | 0.002 | 0.6736 | 0.0042 |
MP | Mn3H2Se3O10 | data_[Mn6H4Se6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4616]
_cell_length_b [8.4626]
_cell_length_c [9.1287]
_cell_angle_alpha [65.6302]
_cell_angle_beta [68.8906]
_cell_angle_gamma [68.0203]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3H2Se3O10]
_chemical_formula_sum '[Mn6 H4 Se6 O20]'
_cell_volume [535.5374]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0362 0.6574 0.7995 1
Mn Mn1 2 0.1720 0.3030 0.5776 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
Mn Mn3 1 0.5000 0.5000 0.5000 1
H H4 2 0.1265 0.9692 0.3020 1
H H5 2 0.1904 0.0466 0.3984 1
Se Se6 2 0.2084 0.5749 0.2197 1
Se Se7 2 0.3299 0.8373 0.6889 1
Se Se8 2 0.3351 0.2186 0.8994 1
O O9 2 0.0557 0.4449 0.3354 1
O O10 2 0.0633 0.7772 0.2410 1
O O11 2 0.1454 0.0774 0.3001 1
O O12 2 0.1465 0.8179 0.8572 1
O O13 2 0.1564 0.3872 0.9602 1
O O14 2 0.2504 0.0465 0.9461 1
O O15 2 0.2663 0.0472 0.5488 1
O O16 2 0.2942 0.7001 0.6119 1
O O17 2 0.3193 0.4939 0.3724 1
O O18 2 0.3586 0.3058 0.6844 1
] | 0.182 | 0.0 | 0.1009 | 0.0 |
MP | SnH10C3NCl3 | data_[Sn4H40C12N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.9777]
_cell_length_b [8.4638]
_cell_length_c [12.8388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SnH10C3NCl3]
_chemical_formula_sum '[Sn4 H40 C12 N4 Cl12]'
_cell_volume [1084.2373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0442 0.2552 1
H H1 8 0.0899 0.4095 0.8681 1
H H2 8 0.1180 0.3110 0.5876 1
H H3 8 0.1261 0.4776 0.0970 1
H H4 8 0.2116 0.4212 0.4933 1
H H5 4 0.0000 0.3143 0.9721 1
H H6 4 0.0000 0.3442 0.4240 1
C C7 8 0.1230 0.4214 0.5434 1
C C8 4 0.0000 0.4132 0.9170 1
N N9 4 0.0000 0.4362 0.4777 1
Cl Cl10 8 0.1817 0.2539 0.2588 1
Cl Cl11 4 0.0000 0.0250 0.4517 1
] | 3.739 | 0.064 | 0.6012 | 0.0659 |
MP | Li2TiCr3O8 | data_[Li8Ti4Cr12O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2868]
_cell_length_b [5.9320]
_cell_length_c [10.3249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2TiCr3O8]
_chemical_formula_sum '[Li8 Ti4 Cr12 O32]'
_cell_volume [594.0045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1868 0.7480 0.3130 1
Ti Ti1 4 0.2500 0.2500 0.5000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
Cr Cr3 4 0.0000 0.2468 0.2500 1
Cr Cr4 4 0.0000 0.5000 0.0000 1
O O5 8 0.1034 0.2363 0.1158 1
O O6 8 0.1187 0.2422 0.6065 1
O O7 8 0.1215 0.4712 0.3814 1
O O8 8 0.1216 0.0219 0.3845 1
] | 0.811 | 0.017 | 0.2783 | 0.0232 |
MP | AlMoO3 | data_[Al6Mo6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [5.5470]
_cell_length_b [5.5470]
_cell_length_c [12.0410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [AlMoO3]
_chemical_formula_sum '[Al6 Mo6 O18]'
_cell_volume [320.8516]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.3333 0.6667 0.7605 1
Al Al1 2 0.0000 0.0000 0.2380 1
Mo Mo2 6 0.0000 0.2989 0.9990 1
O O3 6 0.0000 0.3041 0.1810 1
O O4 6 0.0000 0.4266 0.8366 1
O O5 4 0.3333 0.6667 0.5346 1
O O6 2 0.0000 0.0000 0.3969 1
] | 0.735 | 0.464 | 0.2621 | 0.2815 |
MP | Ca14MnP9(O12F)3 | data_[Ca28Mn2P18O72F6]
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
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 [P3]
_cell_length_a [9.4605]
_cell_length_b [9.4605]
_cell_length_c [20.7187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Ca14MnP9(O12F)3]
_chemical_formula_sum '[Ca28 Mn2 P18 O72 F6]'
_cell_volume [1605.9126]
_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 3 0.4192 0.0901 0.4150 1
Ca Ca1 3 0.4193 0.0901 0.0820 1
Ca Ca2 3 0.4194 0.0902 0.7482 1
Ca Ca3 3 0.4233 0.3370 0.5821 1
Ca Ca4 3 0.4233 0.3371 0.2488 1
Ca Ca5 3 0.4236 0.3375 0.9152 1
Ca Ca6 1 0.0000 0.0000 0.1662 1
Ca Ca7 1 0.0000 0.0000 0.4987 1
Ca Ca8 1 0.0000 0.0000 0.8310 1
Ca Ca9 1 0.0000 0.0000 0.9990 1
Ca Ca10 1 0.3333 0.6667 0.1657 1
Ca Ca11 1 0.3333 0.6667 0.3316 1
Ca Ca12 1 0.3333 0.6667 0.4989 1
Ca Ca13 1 0.3333 0.6667 0.6650 1
Ca Ca14 1 0.3333 0.6667 0.8321 1
Ca Ca15 1 0.3333 0.6667 0.9985 1
Mn Mn16 1 0.0000 0.0000 0.3332 1
Mn Mn17 1 0.0000 0.0000 0.6663 1
P P18 3 0.0344 0.3026 0.5824 1
P P19 3 0.0344 0.3027 0.2491 1
P P20 3 0.0354 0.3041 0.9148 1
P P21 3 0.0646 0.7022 0.0816 1
P P22 3 0.0647 0.7039 0.7474 1
P P23 3 0.0647 0.7040 0.4140 1
O O24 3 0.0014 0.5903 0.8073 1
O O25 3 0.0015 0.5906 0.4741 1
O O26 3 0.0023 0.5875 0.1413 1
O O27 3 0.0126 0.5914 0.0208 1
O O28 3 0.0129 0.5916 0.3539 1
O O29 3 0.0129 0.5916 0.6872 1
O O30 3 0.0774 0.8704 0.5860 1
O O31 3 0.0774 0.8704 0.2528 1
O O32 3 0.0785 0.8669 0.9165 1
O O33 3 0.1513 0.4914 0.9143 1
O O34 3 0.1523 0.4897 0.5810 1
O O35 3 0.1524 0.4897 0.2477 1
O O36 3 0.1784 0.1727 0.4120 1
O O37 3 0.1784 0.1728 0.7453 1
O O38 3 0.1818 0.1753 0.0811 1
O O39 3 0.1995 0.4545 0.7498 1
O O40 3 0.1995 0.4545 0.4165 1
O O41 3 0.2002 0.4552 0.0833 1
O O42 3 0.3186 0.0741 0.5209 1
O O43 3 0.3187 0.0742 0.1876 1
O O44 3 0.3207 0.0752 0.8540 1
O O45 3 0.3312 0.0795 0.9744 1
O O46 3 0.3355 0.0818 0.6412 1
O O47 3 0.3355 0.0818 0.3079 1
F F48 1 0.6667 0.3333 0.0813 1
F F49 1 0.6667 0.3333 0.2477 1
F F50 1 0.6667 0.3333 0.4147 1
F F51 1 0.6667 0.3333 0.5811 1
F F52 1 0.6667 0.3333 0.7480 1
F F53 1 0.6667 0.3333 0.9146 1
] | 5.108 | 0.005 | 0.6785 | 0.0088 |
MP | InP2H6NO8 | data_[In4P8H24N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9656]
_cell_length_b [8.6179]
_cell_length_c [9.5246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InP2H6NO8]
_chemical_formula_sum '[In4 P8 H24 N4 O32]'
_cell_volume [723.0390]
_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
[
In In0 4 0.2563 0.1172 0.7444 1
P P1 4 0.0019 0.6851 0.1361 1
P P2 4 0.3909 0.0510 0.1486 1
H H3 4 0.0056 0.2071 0.1278 1
H H4 4 0.1950 0.6248 0.5917 1
H H5 4 0.2838 0.7320 0.9030 1
H H6 4 0.3342 0.5521 0.8715 1
H H7 4 0.3838 0.6098 0.0585 1
H H8 4 0.4652 0.6962 0.9570 1
N N9 4 0.3661 0.6470 0.9465 1
O O10 4 0.0416 0.6784 0.5587 1
O O11 4 0.0515 0.2432 0.7383 1
O O12 4 0.1332 0.0930 0.4875 1
O O13 4 0.1419 0.5913 0.2497 1
O O14 4 0.3045 0.6089 0.6062 1
O O15 4 0.3328 0.1472 0.2460 1
O O16 4 0.3744 0.1374 0.0001 1
O O17 4 0.4406 0.5099 0.2398 1
] | 4.033 | 0.008 | 0.6198 | 0.0128 |
MP | KNaCuP4H18N4O15 | data_[K4Na4Cu4P16H72N16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5045]
_cell_length_b [14.7626]
_cell_length_c [19.4727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KNaCuP4H18N4O15]
_chemical_formula_sum '[K4 Na4 Cu4 P16 H72 N16 O60]'
_cell_volume [1869.8241]
_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 0.1630 0.2500 0.1591 1
Na Na1 4 0.2037 0.2500 0.7531 1
Cu Cu2 4 0.0062 0.2500 0.4742 1
P P3 8 0.0512 0.0600 0.3957 1
P P4 8 0.2267 0.0808 0.5382 1
H H5 8 0.0217 0.6649 0.3577 1
H H6 8 0.0483 0.6973 0.1254 1
H H7 8 0.0771 0.5867 0.3087 1
H H8 8 0.0835 0.1969 0.9955 1
H H9 8 0.0848 0.5560 0.8149 1
H H10 8 0.0852 0.0584 0.2426 1
H H11 8 0.1829 0.0165 0.9495 1
H H12 8 0.1971 0.1986 0.3158 1
H H13 8 0.2196 0.0184 0.1297 1
N N14 8 0.1671 0.5011 0.5937 1
N N15 8 0.2125 0.0348 0.4590 1
O O16 8 0.0001 0.1612 0.3977 1
O O17 8 0.0454 0.6523 0.3088 1
O O18 8 0.0545 0.6095 0.0531 1
O O19 8 0.0583 0.1537 0.5421 1
O O20 8 0.0622 0.0700 0.1931 1
O O21 8 0.1504 0.0326 0.3280 1
O O22 4 0.0472 0.7500 0.1566 1
O O23 4 0.1460 0.2500 0.0185 1
O O24 4 0.2318 0.7500 0.7947 1
] | 0.988 | 0.112 | 0.3127 | 0.1012 |
MP | CsIn(MoO4)2 | data_[Cs4In4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.4839]
_cell_length_b [6.0048]
_cell_length_c [9.1791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsIn(MoO4)2]
_chemical_formula_sum '[Cs4 In4 Mo8 O32]'
_cell_volume [853.4602]
_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 0.1272 0.7500 0.9642 1
In In1 4 0.1094 0.2500 0.3051 1
Mo Mo2 4 0.0365 0.2500 0.7059 1
Mo Mo3 4 0.2150 0.7500 0.5039 1
O O4 8 0.0220 0.5078 0.2232 1
O O5 8 0.1970 0.5012 0.3952 1
O O6 4 0.0397 0.2500 0.5111 1
O O7 4 0.1374 0.7500 0.6400 1
O O8 4 0.1405 0.2500 0.7806 1
O O9 4 0.1795 0.2500 0.0967 1
] | 3.689 | 0.003 | 0.598 | 0.0058 |
MP | HfMnO3 | data_[Hf4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6065]
_cell_length_b [7.9067]
_cell_length_c [5.4110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfMnO3]
_chemical_formula_sum '[Hf4 Mn4 O12]'
_cell_volume [239.8652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.0449 0.7500 0.9914 1
O O2 8 0.1866 0.0663 0.1818 1
O O3 4 0.0612 0.2500 0.6237 1
] | 3.325 | 0.053 | 0.5728 | 0.0569 |
MP | Li2CaTa2O7 | data_[Li8Ca4Ta8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5681]
_cell_length_b [18.4612]
_cell_length_c [5.5092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2CaTa2O7]
_chemical_formula_sum '[Li8 Ca4 Ta8 O28]'
_cell_volume [566.3195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0050 0.0130 0.2432 1
Ca Ca1 4 0.2103 0.2500 0.9998 1
Ta Ta2 8 0.2440 0.1379 0.5018 1
O O3 8 0.0287 0.6649 0.2821 1
O O4 8 0.0378 0.1325 0.2134 1
O O5 8 0.2449 0.0372 0.5460 1
O O6 4 0.2280 0.7500 0.9218 1
] | 2.814 | 0.0 | 0.5331 | 0.0 |
MP | Na4V2C4SO16 | data_[Na32V16C32S8O128]
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
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 [F222]
_cell_length_a [13.8852]
_cell_length_b [14.0941]
_cell_length_c [14.0990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [Na4V2C4SO16]
_chemical_formula_sum '[Na32 V16 C32 S8 O128]'
_cell_volume [2759.1579]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0000 0.2138 1
Na Na1 8 0.0000 0.2119 0.0000 1
Na Na2 8 0.0452 0.2500 0.2500 1
Na Na3 8 0.2137 0.0000 0.0000 1
V V4 16 0.1263 0.1247 0.6240 1
C C5 16 0.0886 0.0883 0.4131 1
C C6 16 0.1584 0.1613 0.8373 1
S S7 4 0.0000 0.0000 0.0000 1
S S8 4 0.2500 0.2500 0.2500 1
O O9 16 0.0194 0.1052 0.3527 1
O O10 16 0.0619 0.0614 0.0615 1
O O11 16 0.0996 0.2312 0.8548 1
O O12 16 0.1011 0.3542 0.0162 1
O O13 16 0.1403 0.1059 0.7660 1
O O14 16 0.1450 0.4832 0.0982 1
O O15 16 0.1863 0.1893 0.1892 1
O O16 16 0.2299 0.1441 0.8927 1
] | 0.448 | 0.016 | 0.1906 | 0.0221 |
MP | LiV2(CO4)2 | data_[Li4V8C8O32]
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
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 [6.2878]
_cell_length_b [9.4693]
_cell_length_c [11.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiV2(CO4)2]
_chemical_formula_sum '[Li4 V8 C8 O32]'
_cell_volume [560.6223]
_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 0.4629 0.6876 0.0976 1
V V1 4 0.0058 0.0555 0.1345 1
V V2 4 0.4841 0.0692 0.1126 1
C C3 4 0.0467 0.1374 0.6683 1
C C4 4 0.4688 0.6350 0.8387 1
O O5 4 0.1099 0.6205 0.9588 1
O O6 4 0.1383 0.2410 0.2327 1
O O7 4 0.1431 0.1043 0.0115 1
O O8 4 0.1446 0.0239 0.7595 1
O O9 4 0.3768 0.6113 0.4916 1
O O10 4 0.3961 0.5158 0.7575 1
O O11 4 0.4101 0.7446 0.2675 1
O O12 4 0.4230 0.1281 0.5317 1
] | 1.27 | 0.109 | 0.3601 | 0.0992 |
MP | ScCu2Ag | data_[Sc2Cu4Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9602]
_cell_length_b [10.9444]
_cell_length_c [15.4400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScCu2Ag]
_chemical_formula_sum '[Sc2 Cu4 Ag2]'
_cell_volume [1683.0988]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.2488 0.0000 0.0000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
] | 0.03 | 2.108 | 0.0252 | 0.6733 |
MP | LaCoO3 | data_[La4Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5271]
_cell_length_b [5.5660]
_cell_length_c [5.4602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LaCoO3]
_chemical_formula_sum '[La4 Co4 O12]'
_cell_volume [238.8228]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2556 0.7500 1
Co Co1 4 0.2500 0.2500 0.5000 1
O O2 8 0.2062 0.4984 0.6987 1
O O3 4 0.0000 0.1709 0.2500 1
] | 1.104 | 0.039 | 0.3332 | 0.0447 |
MP | TaBi(P2O7)2 | data_[Ta2Bi2P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6749]
_cell_length_b [8.5447]
_cell_length_c [8.5351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TaBi(P2O7)2]
_chemical_formula_sum '[Ta2 Bi2 P8 O28]'
_cell_volume [632.6149]
_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
Bi Bi1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0896 0.1161 0.3873 1
P P3 4 0.3742 0.5913 0.4008 1
O O4 4 0.0255 0.2197 0.9244 1
O O5 4 0.0372 0.0696 0.2201 1
O O6 4 0.2197 0.5393 0.4788 1
O O7 4 0.2603 0.1052 0.4129 1
O O8 4 0.3758 0.5320 0.2348 1
O O9 4 0.3990 0.7359 0.9218 1
O O10 2 0.0000 0.0000 0.5000 1
O O11 2 0.5000 0.0000 0.0000 1
] | 3.078 | 0.0 | 0.5543 | 0.0 |
MP | Mg(BO4)4 | data_[Mg4B16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3338]
_cell_length_b [13.4196]
_cell_length_c [12.0997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg(BO4)4]
_chemical_formula_sum '[Mg4 B16 O64]'
_cell_volume [1011.8825]
_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 0.1789 0.7159 0.5668 1
B B1 4 0.2163 0.0429 0.8118 1
B B2 4 0.3566 0.1490 0.6750 1
B B3 4 0.3817 0.5277 0.6898 1
B B4 4 0.4382 0.1650 0.1924 1
O O5 4 0.0675 0.5136 0.3566 1
O O6 4 0.1255 0.2153 0.0249 1
O O7 4 0.1764 0.7197 0.7399 1
O O8 4 0.1824 0.0886 0.7108 1
O O9 4 0.1867 0.6149 0.0839 1
O O10 4 0.1980 0.5699 0.6076 1
O O11 4 0.2055 0.5008 0.8617 1
O O12 4 0.3091 0.1507 0.5510 1
O O13 4 0.3394 0.5654 0.0613 1
O O14 4 0.3563 0.0746 0.2195 1
O O15 4 0.3597 0.2470 0.7264 1
O O16 4 0.3779 0.6621 0.3560 1
O O17 4 0.4260 0.5955 0.7873 1
O O18 4 0.4299 0.0452 0.8679 1
O O19 4 0.4381 0.7451 0.9903 1
O O20 2 0.0000 0.0000 0.0000 1
O O21 2 0.5000 0.0000 0.0000 1
] | 0.021 | 1.025 | 0.019 | 0.4607 |
MP | Li2V(Si2O5)3 | data_[Li4V2Si12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8710]
_cell_length_b [12.6877]
_cell_length_c [7.4463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2V(Si2O5)3]
_chemical_formula_sum '[Li4 V2 Si12 O30]'
_cell_volume [607.0231]
_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 0.1423 0.1614 0.4586 1
Li Li1 2 0.1683 0.3355 0.1589 1
V V2 2 0.2614 0.7497 0.7570 1
Si Si3 2 0.0074 0.6558 0.0238 1
Si Si4 2 0.0313 0.8329 0.3081 1
Si Si5 2 0.2996 0.9878 0.9164 1
Si Si6 2 0.3093 0.4901 0.7045 1
Si Si7 2 0.4689 0.6572 0.1992 1
Si Si8 2 0.4911 0.8340 0.4773 1
O O9 2 0.0069 0.6920 0.8146 1
O O10 2 0.0379 0.7650 0.4914 1
O O11 2 0.0728 0.2644 0.8943 1
O O12 2 0.0889 0.4463 0.7149 1
O O13 2 0.1561 0.0601 0.0013 1
O O14 2 0.1693 0.8832 0.8194 1
O O15 2 0.2335 0.6165 0.1775 1
O O16 2 0.2660 0.8638 0.3179 1
O O17 2 0.3013 0.6159 0.6708 1
O O18 2 0.3487 0.4295 0.5247 1
O O19 2 0.3613 0.0593 0.7573 1
O O20 2 0.4277 0.2240 0.5971 1
O O21 2 0.4538 0.7239 0.0114 1
O O22 2 0.4849 0.4587 0.9095 1
O O23 2 0.4987 0.8163 0.6948 1
] | 2.091 | 0.063 | 0.465 | 0.0651 |
MP | Sr6Zn(RuO6)2 | data_[Sr12Zn2Ru4O24]
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
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7189]
_cell_length_b [5.5706]
_cell_length_c [6.9844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr6Zn(RuO6)2]
_chemical_formula_sum '[Sr12 Zn2 Ru4 O24]'
_cell_volume [596.5703]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0480 0.5000 0.2854 1
Sr Sr1 4 0.1106 0.0000 0.7055 1
Sr Sr2 4 0.2079 0.0000 0.2953 1
Zn Zn3 2 0.0000 0.0000 0.0000 1
Ru Ru4 4 0.1703 0.5000 0.9985 1
O O5 8 0.0884 0.2606 0.0007 1
O O6 4 0.0556 0.0000 0.3300 1
O O7 4 0.1136 0.5000 0.6788 1
O O8 4 0.2205 0.5000 0.3219 1
O O9 4 0.2500 0.2500 0.0000 1
] | 0.065 | 0.002 | 0.0462 | 0.0042 |
MP | LiPH21S3N7 | data_[Li2P2H42S6N14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2521]
_cell_length_b [7.4159]
_cell_length_c [13.3201]
_cell_angle_alpha [87.7296]
_cell_angle_beta [89.1278]
_cell_angle_gamma [74.1116]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiPH21S3N7]
_chemical_formula_sum '[Li2 P2 H42 S6 N14]'
_cell_volume [688.4500]
_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 0.4353 0.2209 0.0910 1
P P1 2 0.0436 0.8094 0.6975 1
H H2 2 0.0446 0.7058 0.4675 1
H H3 2 0.0634 0.7455 0.3412 1
H H4 2 0.0873 0.2807 0.0562 1
H H5 2 0.1096 0.5218 0.3910 1
H H6 2 0.1584 0.3742 0.9536 1
H H7 2 0.1785 0.1500 0.9611 1
H H8 2 0.1938 0.9306 0.5666 1
H H9 2 0.2293 0.7576 0.9342 1
H H10 2 0.2640 0.8372 0.0441 1
H H11 2 0.2679 0.5533 0.1768 1
H H12 2 0.2686 0.6548 0.4096 1
H H13 2 0.3204 0.3708 0.2541 1
H H14 2 0.3468 0.6135 0.0224 1
H H15 2 0.3512 0.8011 0.6499 1
H H16 2 0.3657 0.0433 0.7904 1
H H17 2 0.3885 0.4010 0.6305 1
H H18 2 0.4003 0.9727 0.2225 1
H H19 2 0.4479 0.3382 0.5144 1
H H20 2 0.4720 0.1481 0.8681 1
H H21 2 0.4788 0.8139 0.3924 1
H H22 2 0.4930 0.4661 0.2146 1
S S23 2 0.0056 0.9688 0.2098 1
S S24 2 0.1341 0.5581 0.7723 1
S S25 2 0.1832 0.1742 0.3967 1
N N26 2 0.1202 0.6562 0.4027 1
N N27 2 0.1928 0.2593 0.0022 1
N N28 2 0.2245 0.8135 0.6144 1
N N29 2 0.3282 0.7448 0.9904 1
N N30 2 0.3717 0.4317 0.1930 1
N N31 2 0.4916 0.0294 0.8282 1
N N32 2 0.4977 0.3247 0.5865 1
] | 3.27 | 0.0 | 0.5688 | 0.0 |
MP | In2AgSe3Cl | data_[In12Ag6Se18Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2071]
_cell_length_b [8.2071]
_cell_length_c [19.5927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [In2AgSe3Cl]
_chemical_formula_sum '[In12 Ag6 Se18 Cl6]'
_cell_volume [1142.8877]
_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
[
In In0 9 0.0000 0.5000 0.5000 1
In In1 3 0.0000 0.0000 0.0000 1
Ag Ag2 6 0.0000 0.0000 0.3981 1
Se Se3 18 0.0283 0.5142 0.7556 1
Cl Cl4 6 0.0000 0.0000 0.2492 1
] | 0.724 | 0.01 | 0.2596 | 0.0152 |
MP | LiCu(HO)4 | data_[Li4Cu4H16O16]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.2612]
_cell_length_b [6.6542]
_cell_length_c [8.4515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCu(HO)4]
_chemical_formula_sum '[Li4 Cu4 H16 O16]'
_cell_volume [352.1198]
_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 0.0266 0.8443 0.7475 1
Cu Cu1 4 0.2247 0.5087 0.5033 1
H H2 4 0.0062 0.7638 0.4284 1
H H3 4 0.0267 0.1723 0.5628 1
H H4 4 0.1014 0.5280 0.2386 1
H H5 4 0.2481 0.8443 0.2454 1
O O6 4 0.0234 0.7060 0.5332 1
O O7 4 0.0787 0.8040 0.9794 1
O O8 4 0.2385 0.4892 0.7201 1
O O9 4 0.2425 0.5554 0.2857 1
] | 1.392 | 0.081 | 0.3784 | 0.079 |
MP | Sr3UIn2O9 | data_[Sr12U4In8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3931]
_cell_length_b [6.0159]
_cell_length_c [19.5894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr3UIn2O9]
_chemical_formula_sum '[Sr12 U4 In8 O36]'
_cell_volume [894.1799]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0769 0.0351 0.3395 1
Sr Sr1 4 0.2296 0.5492 0.5021 1
Sr Sr2 4 0.3912 0.0455 0.6544 1
U U3 4 0.3342 0.0002 0.8320 1
In In4 4 0.1685 0.5031 0.6673 1
In In5 2 0.0000 0.0000 0.5000 1
In In6 2 0.5000 0.0000 0.5000 1
O O7 4 0.1134 0.2068 0.0712 1
O O8 4 0.1213 0.0253 0.8606 1
O O9 4 0.1375 0.7058 0.1010 1
O O10 4 0.1945 0.2002 0.7375 1
O O11 4 0.2178 0.7130 0.7683 1
O O12 4 0.2319 0.5368 0.9746 1
O O13 4 0.4408 0.2139 0.3963 1
O O14 4 0.4592 0.0278 0.2008 1
O O15 4 0.4782 0.6949 0.4264 1
] | 1.634 | 0.027 | 0.4115 | 0.0335 |
MP | K8Zr(MoO4)6 | data_[K16Zr2Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
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 [10.4539]
_cell_length_b [12.1171]
_cell_length_c [13.3609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K8Zr(MoO4)6]
_chemical_formula_sum '[K16 Zr2 Mo12 O48]'
_cell_volume [1479.3513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1672 0.5563 0.2799 1
K K1 4 0.1924 0.2022 0.2944 1
K K2 4 0.3594 0.0701 0.6085 1
K K3 4 0.3955 0.7207 0.5769 1
Zr Zr4 2 0.0000 0.0000 0.0000 1
Mo Mo5 4 0.0137 0.6799 0.9933 1
Mo Mo6 4 0.2345 0.6052 0.7949 1
Mo Mo7 4 0.3865 0.1072 0.0984 1
O O8 4 0.0212 0.6683 0.4742 1
O O9 4 0.0720 0.1545 0.4222 1
O O10 4 0.0799 0.5252 0.6777 1
O O11 4 0.0993 0.1188 0.6434 1
O O12 4 0.1769 0.7252 0.8402 1
O O13 4 0.1917 0.6218 0.0684 1
O O14 4 0.2141 0.0250 0.0210 1
O O15 4 0.3292 0.5139 0.9113 1
O O16 4 0.3589 0.6458 0.7476 1
O O17 4 0.3857 0.1803 0.2138 1
O O18 4 0.3980 0.2039 0.0024 1
O O19 4 0.4604 0.5164 0.3476 1
] | 3.883 | 0.0 | 0.6105 | 0.0 |
MP | K3InF6 | data_[K12In4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2325]
_cell_length_b [9.2325]
_cell_length_c [9.2325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3InF6]
_chemical_formula_sum '[K12 In4 F24]'
_cell_volume [786.9747]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2275 1
] | 5.196 | 0.037 | 0.6828 | 0.0429 |
MP | Fe5(OF2)4 | data_[Fe20O16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [F222]
_cell_length_a [5.4168]
_cell_length_b [9.9364]
_cell_length_c [16.3159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [Fe5(OF2)4]
_chemical_formula_sum '[Fe20 O16 F32]'
_cell_volume [878.1824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0000 0.0000 0.3409 1
Fe Fe1 8 0.2500 0.2500 0.0874 1
Fe Fe2 4 0.2500 0.2500 0.7500 1
O O3 16 0.0110 0.1995 0.6696 1
F F4 16 0.2373 0.0489 0.0840 1
F F5 8 0.0000 0.2491 0.0000 1
F F6 8 0.2500 0.0233 0.7500 1
] | 0.338 | 0.129 | 0.1573 | 0.1127 |
MP | Ba2As2Se5 | data_[Ba8As8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.5955]
_cell_length_b [12.6279]
_cell_length_c [10.2720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2As2Se5]
_chemical_formula_sum '[Ba8 As8 Se20]'
_cell_volume [1107.1564]
_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 2 0.0762 0.2268 0.1408 1
Ba Ba1 2 0.1763 0.5688 0.3461 1
Ba Ba2 2 0.3296 0.0655 0.6439 1
Ba Ba3 2 0.4164 0.7193 0.8399 1
As As4 2 0.0359 0.8015 0.5125 1
As As5 2 0.2191 0.4893 0.0080 1
As As6 2 0.2344 0.3764 0.7516 1
As As7 2 0.3972 0.9184 0.2628 1
Se Se8 2 0.0413 0.9801 0.0134 1
Se Se9 2 0.0486 0.6199 0.6054 1
Se Se10 2 0.1153 0.8957 0.7392 1
Se Se11 2 0.2160 0.2091 0.8596 1
Se Se12 2 0.2649 0.8154 0.4768 1
Se Se13 2 0.2985 0.6684 0.1006 1
Se Se14 2 0.3385 0.3348 0.5715 1
Se Se15 2 0.3718 0.3956 0.2369 1
Se Se16 2 0.4359 0.0935 0.3675 1
Se Se17 2 0.4938 0.9469 0.0750 1
] | 1.155 | 0.0 | 0.3417 | 0.0 |
MP | Rb2U(N2O7)2 | data_[Rb4U2N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6335]
_cell_length_b [8.1160]
_cell_length_c [13.1452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2U(N2O7)2]
_chemical_formula_sum '[Rb4 U2 N8 O28]'
_cell_volume [679.2349]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3211 0.0139 0.6580 1
U U1 2 0.0000 0.0000 0.0000 1
N N2 4 0.1765 0.2395 0.8717 1
N N3 4 0.2642 0.7272 0.8904 1
O O4 4 0.0804 0.7271 0.3998 1
O O5 4 0.0840 0.2118 0.4408 1
O O6 4 0.1791 0.0825 0.8596 1
O O7 4 0.2541 0.1648 0.3211 1
O O8 4 0.2583 0.5059 0.5922 1
O O9 4 0.2909 0.7312 0.8001 1
O O10 4 0.4014 0.6783 0.9703 1
] | 1.792 | 0.007 | 0.4312 | 0.0115 |
MP | SrSm2O4 | data_[Sr8Sm16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.0769]
_cell_length_b [10.0769]
_cell_length_c [10.0769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrSm2O4]
_chemical_formula_sum '[Sr8 Sm16 O32]'
_cell_volume [1023.2332]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.0000 1
Sm Sm1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1096 0.1096 0.3904 1
] | 3.808 | 0.02 | 0.6057 | 0.0264 |
MP | Na2VPO6 | data_[Na8V4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2834]
_cell_length_b [12.5770]
_cell_length_c [8.2754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2VPO6]
_chemical_formula_sum '[Na8 V4 P4 O24]'
_cell_volume [573.2540]
_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 0.1135 0.1419 0.4251 1
Na Na1 4 0.2623 0.0735 0.0685 1
V V2 4 0.4075 0.7178 0.6228 1
P P3 4 0.2109 0.6133 0.8038 1
O O4 4 0.0761 0.5086 0.7447 1
O O5 4 0.0973 0.6982 0.6451 1
O O6 4 0.2224 0.6558 0.9846 1
O O7 4 0.3219 0.2228 0.2627 1
O O8 4 0.4093 0.6406 0.4605 1
O O9 4 0.4734 0.6088 0.8215 1
] | 3.294 | 0.0 | 0.5706 | 0.0 |
MP | Na2AsPCO7 | data_[Na4As2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4103]
_cell_length_b [6.6624]
_cell_length_c [9.2439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2AsPCO7]
_chemical_formula_sum '[Na4 As2 P2 C2 O14]'
_cell_volume [331.3565]
_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 0.2493 0.5098 0.2291 1
As As1 2 0.1737 0.7500 0.6363 1
P P2 2 0.2597 0.2500 0.6012 1
C C3 2 0.2932 0.7500 0.9170 1
O O4 4 0.1366 0.0641 0.6661 1
O O5 2 0.0736 0.7500 0.8251 1
O O6 2 0.1767 0.2500 0.4271 1
O O7 2 0.2753 0.7500 0.0508 1
O O8 2 0.4593 0.7500 0.3780 1
O O9 2 0.4900 0.7500 0.8508 1
] | 4.265 | 0.01 | 0.6336 | 0.0152 |
MP | Rb2HgO2 | data_[Rb4Hg2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2398]
_cell_length_b [4.2398]
_cell_length_c [14.4204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2HgO2]
_chemical_formula_sum '[Rb4 Hg2 O4]'
_cell_volume [259.2164]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3334 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1390 1
] | 2.03 | 0.0 | 0.4584 | 0.0 |
MP | Cs7Np3(Cl2O)6 | data_[Cs28Np12Cl48O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Np 1.3600 1.7500 1.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [15.3770]
_cell_length_b [15.3770]
_cell_length_c [15.3770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Cs7Np3(Cl2O)6]
_chemical_formula_sum '[Cs28 Np12 Cl48 O24]'
_cell_volume [3635.9357]
_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 16 0.1020 0.3980 0.6020 1
Cs Cs1 12 0.0000 0.2500 0.8750 1
Np Np2 12 0.0000 0.2500 0.3750 1
Cl Cl3 48 0.0592 0.0843 0.3699 1
O O4 24 0.0000 0.2500 0.2572 1
] | 0.371 | 0.115 | 0.1678 | 0.1033 |
MP | CaB3H7O9 | data_[Ca2B6H14O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
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 [6.5221]
_cell_length_b [6.6731]
_cell_length_c [8.4328]
_cell_angle_alpha [86.7714]
_cell_angle_beta [89.3111]
_cell_angle_gamma [78.2179]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaB3H7O9]
_chemical_formula_sum '[Ca2 B6 H14 O18]'
_cell_volume [358.7147]
_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 0.2446 0.9886 0.6237 1
B B1 2 0.1658 0.7122 0.3680 1
B B2 2 0.3007 0.0398 0.2646 1
B B3 2 0.4852 0.6838 0.2011 1
H H4 2 0.0528 0.3732 0.7794 1
H H5 2 0.0615 0.8343 0.8962 1
H H6 2 0.1492 0.5428 0.5792 1
H H7 2 0.2271 0.9496 0.9704 1
H H8 2 0.2696 0.2529 0.0647 1
H H9 2 0.3491 0.5692 0.8996 1
H H10 2 0.3562 0.3176 0.3494 1
O O11 2 0.0430 0.3335 0.6707 1
O O12 2 0.1487 0.9380 0.3476 1
O O13 2 0.1989 0.1524 0.1209 1
O O14 2 0.2046 0.6624 0.5375 1
O O15 2 0.2122 0.8471 0.8928 1
O O16 2 0.3278 0.5961 0.2643 1
O O17 2 0.3543 0.4212 0.8903 1
O O18 2 0.3808 0.1698 0.3790 1
O O19 2 0.4921 0.8860 0.2223 1
] | 5.411 | 0.005 | 0.693 | 0.0088 |
MP | Cs3Au2Br11 | data_[Cs12Au8Br44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8890]
_cell_length_b [16.9187]
_cell_length_c [19.2244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3Au2Br11]
_chemical_formula_sum '[Cs12 Au8 Br44]'
_cell_volume [2560.1114]
_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 0.2348 0.0244 0.9009 1
Cs Cs1 4 0.2534 0.1316 0.4238 1
Cs Cs2 4 0.2577 0.7239 0.8262 1
Au Au3 4 0.2435 0.5022 0.1691 1
Au Au4 4 0.2636 0.6885 0.5651 1
Br Br5 4 0.0196 0.5578 0.2386 1
Br Br6 4 0.0227 0.0630 0.5908 1
Br Br7 4 0.0327 0.7043 0.6454 1
Br Br8 4 0.0711 0.1678 0.0745 1
Br Br9 4 0.2301 0.2313 0.1824 1
Br Br10 4 0.2603 0.6673 0.0408 1
Br Br11 4 0.2623 0.5442 0.5880 1
Br Br12 4 0.3856 0.2023 0.7897 1
Br Br13 4 0.4623 0.5679 0.2476 1
Br Br14 4 0.4680 0.0521 0.5978 1
Br Br15 4 0.4969 0.6712 0.4858 1
] | 1.151 | 0.0 | 0.3411 | 0.0 |
MP | KAg5S3 | data_[K6Ag30S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [13.5289]
_cell_length_b [13.5289]
_cell_length_c [8.0548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [KAg5S3]
_chemical_formula_sum '[K6 Ag30 S18]'
_cell_volume [1276.7725]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3333 0.6667 0.5015 1
K K1 2 0.0000 0.0000 0.0000 1
Ag Ag2 12 0.1496 0.3337 0.5013 1
Ag Ag3 6 0.0000 0.5352 0.0000 1
Ag Ag4 6 0.0025 0.3681 0.2500 1
Ag Ag5 6 0.0049 0.7070 0.2500 1
S S6 6 0.0846 0.2192 0.7500 1
S S7 6 0.1140 0.5813 0.7500 1
S S8 6 0.2212 0.7760 0.2500 1
] | 0.697 | 0.0 | 0.2536 | 0.0 |
MP | TbH2ClO2 | data_[Tb2H4Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1821]
_cell_length_b [3.7156]
_cell_length_c [6.7306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TbH2ClO2]
_chemical_formula_sum '[Tb2 H4 Cl2 O4]'
_cell_volume [145.2531]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.2977 0.7500 0.1215 1
H H1 2 0.1176 0.2500 0.7759 1
H H2 2 0.3193 0.7500 0.6975 1
Cl Cl3 2 0.2424 0.2500 0.4325 1
O O4 2 0.1020 0.2500 0.9150 1
O O5 2 0.4372 0.7500 0.8380 1
] | 4.799 | 0.0 | 0.6629 | 0.0 |
MP | Ga4H12C15O31 | data_[Ga8H24C30O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [11.7290]
_cell_length_b [11.7290]
_cell_length_c [11.7290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Ga4H12C15O31]
_chemical_formula_sum '[Ga8 H24 C30 O62]'
_cell_volume [1613.5338]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.2500 0.2500 0.2500 1
H H1 24 0.0000 0.2164 0.3241 1
C C2 24 0.0000 0.2631 0.2425 1
C C3 6 0.0000 0.0000 0.5000 1
O O4 48 0.0942 0.2898 0.1960 1
O O5 12 0.0000 0.1003 0.5000 1
O O6 2 0.0000 0.0000 0.0000 1
] | 0.754 | 0.174 | 0.2662 | 0.1408 |
MP | ZnFe4CoO8 | data_[Zn4Fe16Co4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.5436]
_cell_length_b [8.5436]
_cell_length_c [8.5436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnFe4CoO8]
_chemical_formula_sum '[Zn4 Fe16 Co4 O32]'
_cell_volume [623.6309]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Fe Fe1 16 0.1250 0.1250 0.3750 1
Co Co2 4 0.2500 0.2500 0.7500 1
O O3 16 0.1148 0.1148 0.6148 1
O O4 16 0.1352 0.1352 0.1352 1
] | 1.523 | 0.007 | 0.3968 | 0.0115 |
MP | Na4Al3Si3NO13 | data_[Na8Al6Si6N2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.2547]
_cell_length_b [9.2973]
_cell_length_c [9.2986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na4Al3Si3NO13]
_chemical_formula_sum '[Na8 Al6 Si6 N2 O26]'
_cell_volume [800.0885]
_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 0.2155 0.2194 0.7852 1
Na Na1 2 0.2936 0.2900 0.2843 1
Na Na2 2 0.7157 0.2807 0.7147 1
Na Na3 2 0.7936 0.2098 0.2159 1
Al Al4 2 0.5003 0.2499 0.0003 1
Al Al5 1 0.0020 0.5000 0.2502 1
Al Al6 1 0.2498 0.0000 0.5017 1
Al Al7 1 0.7500 0.0000 0.4978 1
Al Al8 1 0.9973 0.5000 0.7498 1
Si Si9 2 0.0003 0.2502 0.5003 1
Si Si10 1 0.2498 0.5000 0.0033 1
Si Si11 1 0.4958 0.0000 0.7502 1
Si Si12 1 0.5037 0.0000 0.2499 1
Si Si13 1 0.7500 0.5000 0.9959 1
N N14 1 0.0142 0.0000 0.9979 1
N N15 1 0.5143 0.5000 0.5021 1
O O16 2 0.0017 0.3431 0.3524 1
O O17 2 0.1500 0.1586 0.5038 1
O O18 2 0.3417 0.3507 0.9987 1
O O19 2 0.4995 0.1492 0.8420 1
O O20 2 0.5006 0.1483 0.1571 1
O O21 2 0.6587 0.3504 0.9972 1
O O22 2 0.8505 0.1582 0.5002 1
O O23 2 0.9985 0.3421 0.6500 1
O O24 1 0.1477 0.5000 0.8608 1
O O25 1 0.1663 0.5000 0.1577 1
O O26 1 0.3395 0.0000 0.6680 1
O O27 1 0.3624 0.0000 0.3529 1
O O28 1 0.4674 0.5000 0.3727 1
O O29 1 0.6381 0.0000 0.6481 1
O O30 1 0.6589 0.0000 0.3337 1
O O31 1 0.8316 0.5000 0.8392 1
O O32 1 0.8531 0.5000 0.1365 1
O O33 1 0.9676 0.0000 0.1274 1
] | 0.834 | 0.116 | 0.283 | 0.104 |
MP | Ho2WO6 | data_[Ho16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3237]
_cell_length_b [11.0763]
_cell_length_c [5.3875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho2WO6]
_chemical_formula_sum '[Ho16 W8 O48]'
_cell_volume [930.2608]
_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
[
Ho Ho0 8 0.1703 0.1144 0.3826 1
Ho Ho1 4 0.0000 0.1051 0.7500 1
Ho Ho2 4 0.0000 0.3658 0.2500 1
W W3 8 0.1532 0.3523 0.9336 1
O O4 8 0.0760 0.2354 0.0788 1
O O5 8 0.0774 0.4672 0.9799 1
O O6 8 0.0913 0.0163 0.5783 1
O O7 8 0.1018 0.2775 0.6135 1
O O8 8 0.2332 0.2934 0.2399 1
O O9 8 0.2342 0.4504 0.8511 1
] | 2.921 | 0.039 | 0.5419 | 0.0447 |
MP | Na5Dy4Si4O16F | data_[Na10Dy8Si8O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.6823]
_cell_length_b [11.6823]
_cell_length_c [5.4366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5Dy4Si4O16F]
_chemical_formula_sum '[Na10 Dy8 Si8 O32 F2]'
_cell_volume [741.9617]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0893 0.6048 0.0069 1
Na Na1 2 0.0000 0.0000 0.5000 1
Dy Dy2 8 0.1156 0.1828 0.0225 1
Si Si3 8 0.1034 0.7532 0.5107 1
O O4 8 0.0340 0.7944 0.7583 1
O O5 8 0.0484 0.8128 0.2645 1
O O6 8 0.1089 0.6127 0.4869 1
O O7 8 0.2031 0.2357 0.4353 1
F F8 2 0.0000 0.0000 0.0000 1
] | 4.751 | 0.0 | 0.6604 | 0.0 |
MP | KCa2Mg2V3O12 | data_[K8Ca16Mg16V24O96]
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
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.6127]
_cell_length_b [12.6127]
_cell_length_c [12.9886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [KCa2Mg2V3O12]
_chemical_formula_sum '[K8 Ca16 Mg16 V24 O96]'
_cell_volume [2066.2365]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.0000 0.2500 1
Ca Ca1 16 0.1227 0.2500 0.3750 1
Mg Mg2 16 0.0000 0.2500 0.1250 1
V V3 16 0.1260 0.2500 0.8750 1
V V4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0385 0.2070 0.7807 1
O O6 32 0.0551 0.0975 0.0800 1
O O7 32 0.1547 0.2161 0.5771 1
] | 3.343 | 0.0 | 0.5741 | 0.0 |
MP | Cr14MoO24 | data_[Cr14Mo1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [5.1257]
_cell_length_b [5.4505]
_cell_length_c [16.9673]
_cell_angle_alpha [83.7850]
_cell_angle_beta [81.3638]
_cell_angle_gamma [62.2256]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr14MoO24]
_chemical_formula_sum '[Cr14 Mo1 O24]'
_cell_volume [414.2535]
_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
[
Cr Cr0 2 0.0598 0.6627 0.7130 1
Cr Cr1 2 0.0898 0.4201 0.9097 1
Cr Cr2 2 0.1876 0.5879 0.5376 1
Cr Cr3 2 0.1891 0.7869 0.3381 1
Cr Cr4 2 0.2992 0.7159 0.1684 1
Cr Cr5 2 0.4266 0.8420 0.7907 1
Cr Cr6 2 0.4374 0.0368 0.5882 1
Mo Mo7 1 0.5000 0.5000 0.0000 1
O O8 2 0.0131 0.3119 0.5626 1
O O9 2 0.0887 0.6911 0.9847 1
O O10 2 0.1043 0.1233 0.8536 1
O O11 2 0.1374 0.1366 0.3879 1
O O12 2 0.2211 0.5050 0.2648 1
O O13 2 0.2348 0.9388 0.6890 1
O O14 2 0.2625 0.5583 0.8124 1
O O15 2 0.2911 0.9907 0.2374 1
O O16 2 0.3511 0.3814 0.1084 1
O O17 2 0.3863 0.3876 0.6381 1
O O18 2 0.4632 0.7621 0.5127 1
O O19 2 0.4938 0.7840 0.0630 1
] | 0.422 | 0.066 | 0.1831 | 0.0675 |
MP | SClO2F | data_[S8Cl8O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.1938]
_cell_length_b [7.9795]
_cell_length_c [9.3463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [SClO2F]
_chemical_formula_sum '[S8 Cl8 O16 F8]'
_cell_volume [834.8177]
_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
[
S S0 4 0.0538 0.9942 0.1918 1
S S1 4 0.1956 0.5159 0.0999 1
Cl Cl2 4 0.0760 0.4871 0.9426 1
Cl Cl3 4 0.1775 0.0049 0.3462 1
O O4 4 0.0077 0.1619 0.6986 1
O O5 4 0.1022 0.0602 0.0624 1
O O6 4 0.1444 0.4622 0.2319 1
O O7 4 0.2444 0.6722 0.5835 1
F F8 4 0.0350 0.8677 0.7527 1
F F9 4 0.2126 0.3744 0.5531 1
] | 4.649 | 0.0 | 0.655 | 0.0 |
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