Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Ce3Ta(Cl3O2)2 | data_[Ce6Ta2Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.9797]
_cell_length_b [12.9797]
_cell_length_c [3.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ce3Ta(Cl3O2)2]
_chemical_formula_sum '[Ce6 Ta2 Cl12 O8]'
_cell_volume [578.0670]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 6 0.1145 0.7190 0.2500 1
Ta Ta1 2 0.3333 0.6667 0.7500 1
Cl Cl2 6 0.0692 0.4415 0.2500 1
Cl Cl3 6 0.1065 0.2492 0.7500 1
O O4 6 0.2009 0.6925 0.7500 1
O O5 2 0.3333 0.6667 0.2500 1
] | 0.212 | 0.1129 |
MP | BaGa4Se7 | data_[Ba2Ga8Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7708]
_cell_length_b [6.6501]
_cell_length_c [14.9882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaGa4Se7]
_chemical_formula_sum '[Ba2 Ga8 Se14]'
_cell_volume [662.7803]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.4360 0.3531 0.4537 1
Ga Ga1 2 0.5075 0.1585 0.7722 1
Ga Ga2 2 0.7626 0.3633 0.2748 1
Ga Ga3 2 0.9929 0.1661 0.7594 1
Ga Ga4 2 0.9999 0.0082 0.4998 1
Se Se5 2 0.1829 0.0291 0.1958 1
Se Se6 2 0.2161 0.1499 0.9459 1
Se Se7 2 0.4316 0.4957 0.2203 1
Se Se8 2 0.6712 0.0177 0.1910 1
Se Se9 2 0.6712 0.1090 0.9571 1
Se Se10 2 0.9017 0.4905 0.6773 1
Se Se11 2 0.9944 0.3615 0.4607 1
] | 1.496 | 0.3931 |
MP | Fe4O5F3 | data_[Fe8O10F6]
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 [P1]
_cell_length_a [4.7405]
_cell_length_b [6.0719]
_cell_length_c [9.4625]
_cell_angle_alpha [89.7941]
_cell_angle_beta [87.7036]
_cell_angle_gamma [89.7954]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe4O5F3]
_chemical_formula_sum '[Fe8 O10 F6]'
_cell_volume [272.1455]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0071 0.4977 0.0071 1
Fe Fe1 1 0.0392 0.0017 0.9914 1
Fe Fe2 1 0.4905 0.2494 0.7452 1
Fe Fe3 1 0.4943 0.2502 0.2462 1
Fe Fe4 1 0.5179 0.7511 0.2621 1
Fe Fe5 1 0.5445 0.7496 0.7677 1
Fe Fe6 1 0.9412 0.4982 0.4980 1
Fe Fe7 1 0.9750 0.0016 0.4834 1
O O8 1 0.2001 0.2494 0.0927 1
O O9 1 0.3021 0.0018 0.3423 1
O O10 1 0.3171 0.4969 0.8515 1
O O11 1 0.3258 0.0009 0.8439 1
O O12 1 0.6744 0.4960 0.6574 1
O O13 1 0.6883 0.0049 0.6526 1
O O14 1 0.6988 0.5019 0.1547 1
O O15 1 0.7826 0.2526 0.3998 1
O O16 1 0.7884 0.7491 0.4043 1
O O17 1 0.8419 0.7500 0.9114 1
F F18 1 0.1686 0.7448 0.5904 1
F F19 1 0.1770 0.2544 0.5952 1
F F20 1 0.2164 0.7523 0.1056 1
F F21 1 0.2823 0.5005 0.3495 1
F F22 1 0.7136 0.9982 0.1465 1
F F23 1 0.8126 0.2470 0.9012 1
] | 0.019 | 0.0176 |
MP | KV(SO4)2 | data_[K3V3S6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
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 [4.8893]
_cell_length_b [4.8893]
_cell_length_c [24.6202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KV(SO4)2]
_chemical_formula_sum '[K3 V3 S6 O24]'
_cell_volume [509.7079]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
V V1 3 0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.7634 1
O O3 18 0.0293 0.3966 0.8826 1
O O4 6 0.0000 0.0000 0.7041 1
] | 2.139 | 0.4701 |
MP | CeB7IO15 | data_[Ce4B28I4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2146]
_cell_length_b [17.4781]
_cell_length_c [12.7834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeB7IO15]
_chemical_formula_sum '[Ce4 B28 I4 O60]'
_cell_volume [1417.1833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.4340 0.1838 0.2525 1
B B1 4 0.0446 0.2284 0.4959 1
B B2 4 0.0676 0.6955 0.8653 1
B B3 4 0.0809 0.5556 0.2270 1
B B4 4 0.0969 0.0844 0.7849 1
B B5 4 0.1515 0.7013 0.2478 1
B B6 4 0.1953 0.2122 0.8921 1
B B7 4 0.4299 0.7489 0.9763 1
I I8 4 0.3945 0.5601 0.6942 1
O O9 4 0.0137 0.7363 0.7397 1
O O10 4 0.0267 0.5477 0.1026 1
O O11 4 0.0482 0.6143 0.8429 1
O O12 4 0.0845 0.2245 0.6176 1
O O13 4 0.0998 0.6287 0.2730 1
O O14 4 0.1216 0.0062 0.8080 1
O O15 4 0.1373 0.7045 0.1266 1
O O16 4 0.1990 0.1091 0.1580 1
O O17 4 0.2075 0.2381 0.0069 1
O O18 4 0.2215 0.1307 0.8970 1
O O19 4 0.2839 0.7176 0.9840 1
O O20 4 0.3668 0.2478 0.4020 1
O O21 4 0.3761 0.7208 0.3590 1
O O22 4 0.4750 0.0384 0.1840 1
O O23 4 0.4892 0.5828 0.1346 1
] | 0.258 | 0.1301 |
MP | Ba5(SiN3)2 | data_[Ba20Si8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.2260]
_cell_length_b [10.5372]
_cell_length_c [15.5174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba5(SiN3)2]
_chemical_formula_sum '[Ba20 Si8 N24]'
_cell_volume [1018.0092]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0740 0.5261 0.5996 1
Ba Ba1 4 0.0774 0.7931 0.4348 1
Ba Ba2 4 0.0920 0.1342 0.5093 1
Ba Ba3 4 0.1569 0.4628 0.3184 1
Ba Ba4 4 0.1694 0.2412 0.7312 1
Si Si5 4 0.1909 0.8797 0.6471 1
Si Si6 4 0.1920 0.1353 0.3053 1
N N7 4 0.0482 0.5738 0.1507 1
N N8 4 0.0541 0.3193 0.8928 1
N N9 4 0.1455 0.9788 0.7428 1
N N10 4 0.1479 0.0578 0.0636 1
N N11 4 0.1483 0.7905 0.8852 1
N N12 4 0.1564 0.2352 0.2122 1
] | 1.516 | 0.3958 |
MP | Ta2Se17Br12 | data_[Ta4Se34Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.3180]
_cell_length_b [14.1584]
_cell_length_c [14.1734]
_cell_angle_alpha [111.7100]
_cell_angle_beta [97.6004]
_cell_angle_gamma [99.7989]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta2Se17Br12]
_chemical_formula_sum '[Ta4 Se34 Br24]'
_cell_volume [2211.0024]
_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 0.1573 0.2795 0.0092 1
Ta Ta1 2 0.3106 0.7236 0.5207 1
Se Se2 2 0.0547 0.0316 0.4084 1
Se Se3 2 0.0869 0.1087 0.2908 1
Se Se4 2 0.1224 0.3998 0.6715 1
Se Se5 2 0.1250 0.2923 0.3894 1
Se Se6 2 0.1620 0.5836 0.7421 1
Se Se7 2 0.1948 0.6304 0.9235 1
Se Se8 2 0.2439 0.0696 0.5042 1
Se Se9 2 0.2476 0.1908 0.6656 1
Se Se10 2 0.2795 0.8999 0.2276 1
Se Se11 2 0.3046 0.3681 0.6539 1
Se Se12 2 0.3128 0.3314 0.4727 1
Se Se13 2 0.3288 0.9047 0.9749 1
Se Se14 2 0.3403 0.0154 0.1524 1
Se Se15 2 0.3883 0.6628 0.1482 1
Se Se16 2 0.3937 0.6485 0.9628 1
Se Se17 2 0.4487 0.8382 0.2452 1
Se Se18 2 0.4788 0.8266 0.9805 1
Br Br19 2 0.0106 0.1732 0.0604 1
Br Br20 2 0.0197 0.2715 0.8575 1
Br Br21 2 0.1146 0.4485 0.1209 1
Br Br22 2 0.1514 0.5659 0.4884 1
Br Br23 2 0.1865 0.7580 0.3849 1
Br Br24 2 0.2043 0.1130 0.8907 1
Br Br25 2 0.2291 0.8345 0.6650 1
Br Br26 2 0.3064 0.2942 0.1582 1
Br Br27 2 0.3180 0.3850 0.9569 1
Br Br28 2 0.3958 0.6082 0.3768 1
Br Br29 2 0.4321 0.6779 0.6471 1
Br Br30 2 0.4607 0.8821 0.5487 1
] | 1.396 | 0.379 |
MP | LiH(CO2)2 | data_[Li1H1C2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P1]
_cell_length_a [3.4789]
_cell_length_b [6.1936]
_cell_length_c [7.1230]
_cell_angle_alpha [74.2435]
_cell_angle_beta [83.5773]
_cell_angle_gamma [87.7339]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiH(CO2)2]
_chemical_formula_sum '[Li1 H1 C2 O4]'
_cell_volume [146.7745]
_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 0.4990 0.3473 0.5288 1
H H1 1 0.0025 0.3045 0.5315 1
C C2 1 0.1227 0.9032 0.1897 1
C C3 1 0.5305 0.4933 0.9568 1
O O4 1 0.2575 0.8275 0.3379 1
O O5 1 0.4381 0.5517 0.7969 1
O O6 1 0.6201 0.4355 0.1177 1
O O7 1 0.9907 0.9772 0.0397 1
] | 2.936 | 0.5431 |
MP | LiCo2(CO3)3 | data_[Li2Co4C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3999]
_cell_length_b [7.5465]
_cell_length_c [7.5906]
_cell_angle_alpha [110.2091]
_cell_angle_beta [108.1394]
_cell_angle_gamma [108.2146]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCo2(CO3)3]
_chemical_formula_sum '[Li2 Co4 C6 O18]'
_cell_volume [333.4419]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1680 0.4275 0.7254 1
Li Li1 1 0.6394 0.1044 0.3618 1
Co Co2 1 0.4665 0.9638 0.8404 1
Co Co3 1 0.5709 0.5537 0.5750 1
Co Co4 1 0.8416 0.4666 0.9629 1
Co Co5 1 0.9583 0.8298 0.4562 1
C C6 1 0.0771 0.7606 0.8245 1
C C7 1 0.2042 0.6048 0.4192 1
C C8 1 0.3910 0.1938 0.6042 1
C C9 1 0.6181 0.4147 0.2040 1
C C10 1 0.7663 0.8448 0.0833 1
C C11 1 0.8307 0.0662 0.7416 1
O O12 1 0.0397 0.6255 0.3092 1
O O13 1 0.0580 0.6122 0.8757 1
O O14 1 0.2498 0.9436 0.9386 1
O O15 1 0.2548 0.6580 0.6194 1
O O16 1 0.2819 0.0236 0.6128 1
O O17 1 0.3083 0.5375 0.3368 1
O O18 1 0.3158 0.3196 0.5821 1
O O19 1 0.5790 0.3342 0.3185 1
O O20 1 0.5840 0.2357 0.6257 1
O O21 1 0.6076 0.2979 0.0228 1
O O22 1 0.6476 0.9417 0.0814 1
O O23 1 0.6555 0.9103 0.7020 1
O O24 1 0.6664 0.6145 0.2595 1
O O25 1 0.7114 0.6732 0.9160 1
O O26 1 0.8905 0.0530 0.5916 1
O O27 1 0.9222 0.7252 0.6529 1
O O28 1 0.9407 0.2405 0.9169 1
O O29 1 0.9443 0.9301 0.2556 1
] | 0.427 | 0.1846 |
MP | BaCa2(PN2)6 | data_[Ba4Ca8P24N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.0165]
_cell_length_b [10.0165]
_cell_length_c [10.0165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [BaCa2(PN2)6]
_chemical_formula_sum '[Ba4 Ca8 P24 N48]'
_cell_volume [1004.9540]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Ca Ca1 8 0.1249 0.6249 0.8751 1
P P2 24 0.1195 0.1899 0.3467 1
N N3 24 0.0070 0.0885 0.2849 1
N N4 24 0.1211 0.1655 0.7689 1
] | 4.172 | 0.6281 |
MP | Li2SiNiO4 | data_[Li4Si2Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.9313]
_cell_length_b [5.4733]
_cell_length_c [7.9625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2SiNiO4]
_chemical_formula_sum '[Li4 Si2 Ni2 O8]'
_cell_volume [169.5516]
_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 0.2468 0.1762 0.2500 1
Li Li1 2 0.4997 0.3471 0.0033 1
Si Si2 2 0.0093 0.3311 0.5025 1
Ni Ni3 2 0.7514 0.1640 0.7582 1
O O4 2 0.1163 0.1872 0.7197 1
O O5 2 0.3460 0.3232 0.5048 1
O O6 2 0.6863 0.1894 0.2855 1
O O7 2 0.9034 0.3819 0.9998 1
] | 3.416 | 0.5793 |
MP | NaHO | data_[Na4H4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [3.1940]
_cell_length_b [5.9329]
_cell_length_c [6.2812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NaHO]
_chemical_formula_sum '[Na4 H4 O4]'
_cell_volume [119.0258]
_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 0.1378 0.7500 0.0000 1
H H1 4 0.4480 0.0352 0.2500 1
O O2 4 0.2946 0.0557 0.7500 1
] | 3.313 | 0.5719 |
MP | Sc4Ti3O12 | data_[Sc4Ti3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9292]
_cell_length_b [6.0565]
_cell_length_c [6.0797]
_cell_angle_alpha [98.9794]
_cell_angle_beta [99.4920]
_cell_angle_gamma [98.9302]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc4Ti3O12]
_chemical_formula_sum '[Sc4 Ti3 O12]'
_cell_volume [208.9907]
_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
[
Sc Sc0 1 0.3024 0.6154 0.1343 1
Sc Sc1 1 0.3934 0.8607 0.6847 1
Sc Sc2 1 0.6939 0.3877 0.8684 1
Sc Sc3 1 0.8570 0.6803 0.3914 1
Ti Ti4 1 0.0024 0.9959 0.9900 1
Ti Ti5 1 0.1435 0.3250 0.6090 1
Ti Ti6 1 0.6148 0.1429 0.3171 1
O O7 1 0.0476 0.8969 0.6918 1
O O8 1 0.0897 0.3114 0.9221 1
O O9 1 0.1817 0.5614 0.4289 1
O O10 1 0.3229 0.9712 0.1049 1
O O11 1 0.4065 0.1842 0.5654 1
O O12 1 0.4162 0.5755 0.8223 1
O O13 1 0.5770 0.8343 0.4131 1
O O14 1 0.5792 0.4086 0.1880 1
O O15 1 0.6881 0.0493 0.9119 1
O O16 1 0.8190 0.4040 0.5756 1
O O17 1 0.9249 0.6888 0.0607 1
O O18 1 0.9399 0.1066 0.3200 1
] | 2.796 | 0.5316 |
MP | Sm3CuSe6 | data_[Sm12Cu4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2339]
_cell_length_b [17.0351]
_cell_length_c [7.9546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm3CuSe6]
_chemical_formula_sum '[Sm12 Cu4 Se24]'
_cell_volume [980.1918]
_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 0.2556 0.5874 0.4410 1
Sm Sm1 4 0.2719 0.0904 0.0577 1
Sm Sm2 2 0.2365 0.7500 0.0547 1
Sm Sm3 2 0.2387 0.2500 0.4429 1
Cu Cu4 4 0.1034 0.5287 0.7956 1
Se Se5 4 0.1088 0.5812 0.0900 1
Se Se6 4 0.1161 0.0814 0.4025 1
Se Se7 4 0.4214 0.6748 0.7447 1
Se Se8 4 0.4268 0.0002 0.7472 1
Se Se9 4 0.4312 0.1740 0.7498 1
Se Se10 2 0.1150 0.7500 0.3971 1
Se Se11 2 0.1260 0.2500 0.0964 1
] | 0.701 | 0.2545 |
MP | Ca4HfN4 | data_[Ca8Hf2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1301]
_cell_length_b [6.1346]
_cell_length_c [9.3058]
_cell_angle_alpha [84.6647]
_cell_angle_beta [70.8166]
_cell_angle_gamma [68.4798]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4HfN4]
_chemical_formula_sum '[Ca8 Hf2 N8]'
_cell_volume [307.3280]
_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 0.0495 0.7371 0.4259 1
Ca Ca1 2 0.1879 0.2704 0.1930 1
Ca Ca2 2 0.2365 0.7564 0.0070 1
Ca Ca3 2 0.4602 0.7532 0.5962 1
Hf Hf4 2 0.3937 0.2805 0.7637 1
N N5 2 0.1923 0.1555 0.9534 1
N N6 2 0.1977 0.4851 0.6218 1
N N7 2 0.3153 0.9844 0.3836 1
N N8 2 0.4258 0.5123 0.1983 1
] | 1.216 | 0.3516 |
MP | Sr2LiTaN3F | data_[Sr16Li8Ta8N24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6655]
_cell_length_b [16.0033]
_cell_length_c [10.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sr2LiTaN3F]
_chemical_formula_sum '[Sr16 Li8 Ta8 N24 F8]'
_cell_volume [982.5468]
_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 0.2074 0.5851 0.4500 1
Sr Sr1 8 0.2181 0.7158 0.1295 1
Li Li2 8 0.2121 0.5205 0.1655 1
Ta Ta3 8 0.1653 0.6348 0.8444 1
N N4 8 0.1782 0.1128 0.6797 1
N N5 8 0.1943 0.7481 0.3822 1
N N6 8 0.2480 0.0754 0.9931 1
F F7 8 0.0378 0.0814 0.2549 1
] | 2.934 | 0.543 |
MP | Na3NdV2O8 | data_[Na36Nd12V24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [29.5681]
_cell_length_b [5.6467]
_cell_length_c [14.3886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na3NdV2O8]
_chemical_formula_sum '[Na36 Nd12 V24 O96]'
_cell_volume [2401.6539]
_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
[
Na Na0 4 0.0241 0.0108 0.0031 1
Na Na1 4 0.0610 0.4846 0.6216 1
Na Na2 4 0.1238 0.0497 0.8491 1
Na Na3 4 0.1798 0.4918 0.7673 1
Na Na4 4 0.2321 0.0551 0.1902 1
Na Na5 4 0.2997 0.4844 0.9088 1
Na Na6 4 0.3312 0.0091 0.0312 1
Na Na7 4 0.3997 0.4986 0.0863 1
Na Na8 4 0.4591 0.0190 0.9401 1
Nd Nd9 4 0.0007 0.0430 0.7490 1
Nd Nd10 4 0.1790 0.3966 0.5141 1
Nd Nd11 4 0.3549 0.0348 0.2813 1
V V12 4 0.0667 0.4703 0.3711 1
V V13 4 0.1206 0.0511 0.1168 1
V V14 4 0.2360 0.0464 0.9207 1
V V15 4 0.2893 0.4711 0.6607 1
V V16 4 0.4068 0.4865 0.8664 1
V V17 4 0.4480 0.0068 0.6607 1
O O18 4 0.0377 0.4334 0.9665 1
O O19 4 0.0504 0.3624 0.7745 1
O O20 4 0.0522 0.1684 0.3510 1
O O21 4 0.0642 0.0351 0.1476 1
O O22 4 0.1241 0.0799 0.5080 1
O O23 4 0.1247 0.4912 0.8894 1
O O24 4 0.1368 0.3523 0.1149 1
O O25 4 0.1552 0.1179 0.6890 1
O O26 4 0.2011 0.1359 0.3541 1
O O27 4 0.2203 0.3479 0.9140 1
O O28 4 0.2309 0.0688 0.5327 1
O O29 4 0.2314 0.4821 0.1406 1
O O30 4 0.2925 0.0269 0.8894 1
O O31 4 0.3005 0.1733 0.6882 1
O O32 4 0.3047 0.3581 0.2579 1
O O33 4 0.3201 0.4436 0.0665 1
O O34 4 0.3769 0.2809 0.4148 1
O O35 4 0.3827 0.2227 0.9041 1
O O36 4 0.3909 0.0096 0.6295 1
O O37 4 0.4049 0.4883 0.2475 1
O O38 4 0.4503 0.0368 0.2782 1
O O39 4 0.4640 0.4977 0.8990 1
O O40 4 0.4738 0.2740 0.6283 1
O O41 4 0.4765 0.2269 0.1082 1
] | 3.714 | 0.5996 |
MP | CsAlBP2HO9 | data_[Cs4Al4B4P8H4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3615]
_cell_length_b [8.8167]
_cell_length_c [9.5961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsAlBP2HO9]
_chemical_formula_sum '[Cs4 Al4 B4 P8 H4 O36]'
_cell_volume [766.5847]
_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 0.3046 0.6177 0.4435 1
Al Al1 4 0.3029 0.1535 0.5723 1
B B2 4 0.1563 0.5332 0.7987 1
P P3 4 0.0890 0.2277 0.7826 1
P P4 4 0.4285 0.0739 0.2994 1
H H5 4 0.1058 0.5550 0.9977 1
O O6 4 0.0709 0.1018 0.2321 1
O O7 4 0.0751 0.6724 0.7441 1
O O8 4 0.1630 0.2179 0.9431 1
O O9 4 0.1653 0.1335 0.6885 1
O O10 4 0.1889 0.5253 0.9601 1
O O11 4 0.2993 0.5489 0.7636 1
O O12 4 0.4050 0.1814 0.1696 1
O O13 4 0.4217 0.1557 0.4386 1
O O14 4 0.4262 0.0100 0.6906 1
] | 5.393 | 0.6921 |
MP | K3Bi3(PS4)4 | data_[K24Bi24P32S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [21.0918]
_cell_length_b [21.0918]
_cell_length_c [13.7568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [K3Bi3(PS4)4]
_chemical_formula_sum '[K24 Bi24 P32 S128]'
_cell_volume [6119.8947]
_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 16 0.0076 0.2776 0.4230 1
K K1 4 0.0000 0.0000 0.2500 1
K K2 4 0.0000 0.5000 0.4694 1
Bi Bi3 16 0.1489 0.2560 0.1388 1
Bi Bi4 8 0.1500 0.1500 0.7500 1
P P5 16 0.0020 0.1871 0.1683 1
P P6 16 0.1717 0.3148 0.8706 1
S S7 16 0.0234 0.2843 0.1652 1
S S8 16 0.0239 0.1540 0.8054 1
S S9 16 0.0720 0.1653 0.5803 1
S S10 16 0.0834 0.1435 0.1235 1
S S11 16 0.1247 0.3684 0.9716 1
S S12 16 0.1272 0.3090 0.7391 1
S S13 16 0.1465 0.2384 0.3407 1
S S14 16 0.1848 0.2254 0.9264 1
] | 2.321 | 0.4885 |
MP | PrRe3O16 | data_[Pr4Re12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4443]
_cell_length_b [7.4962]
_cell_length_c [16.1791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrRe3O16]
_chemical_formula_sum '[Pr4 Re12 O64]'
_cell_volume [1385.1124]
_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 0.2058 0.1035 0.6581 1
Re Re1 4 0.0573 0.6194 0.6636 1
Re Re2 4 0.1429 0.6292 0.9217 1
Re Re3 4 0.4367 0.7234 0.0705 1
O O4 4 0.0023 0.1686 0.9341 1
O O5 4 0.0108 0.1063 0.5889 1
O O6 4 0.0563 0.1123 0.7680 1
O O7 4 0.1334 0.0852 0.1620 1
O O8 4 0.1544 0.7055 0.1933 1
O O9 4 0.1770 0.6483 0.4070 1
O O10 4 0.1983 0.5522 0.0216 1
O O11 4 0.1992 0.5045 0.8435 1
O O12 4 0.2590 0.2141 0.0300 1
O O13 4 0.3247 0.0132 0.7989 1
O O14 4 0.3509 0.5859 0.5799 1
O O15 4 0.3859 0.5530 0.1380 1
O O16 4 0.4172 0.2254 0.9010 1
O O17 4 0.4230 0.2071 0.2147 1
O O18 4 0.4265 0.6548 0.9676 1
O O19 4 0.4821 0.7144 0.7802 1
] | 0.539 | 0.2154 |
MP | Pb4SBr6 | data_[Pb8S2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.3203]
_cell_length_b [16.3675]
_cell_length_c [10.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Pb4SBr6]
_chemical_formula_sum '[Pb8 S2 Br12]'
_cell_volume [721.6571]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.2547 0.7786 1
Pb Pb1 2 0.0000 0.0000 0.0511 1
Pb Pb2 2 0.0000 0.5000 0.9776 1
S S3 2 0.0000 0.5000 0.7140 1
Br Br4 4 0.0000 0.1370 0.4582 1
Br Br5 4 0.0000 0.1905 0.0776 1
Br Br6 4 0.0000 0.3799 0.2875 1
] | 2.261 | 0.4826 |
MP | KCrF4 | data_[K24Cr24F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0760]
_cell_length_b [7.5843]
_cell_length_c [18.7105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCrF4]
_chemical_formula_sum '[K24 Cr24 F96]'
_cell_volume [2281.2778]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0393 0.2500 0.9768 1
K K1 4 0.0406 0.2500 0.7853 1
K K2 4 0.0432 0.7500 0.4684 1
K K3 4 0.0698 0.2500 0.3201 1
K K4 4 0.1009 0.7500 0.8343 1
K K5 4 0.2181 0.7500 0.2898 1
Cr Cr6 8 0.1318 0.0007 0.1310 1
Cr Cr7 8 0.1359 0.5020 0.6262 1
Cr Cr8 8 0.2472 0.0010 0.9530 1
F F9 8 0.0194 0.0385 0.1009 1
F F10 8 0.0268 0.5426 0.5906 1
F F11 8 0.0969 0.5410 0.2265 1
F F12 8 0.1010 0.5397 0.7220 1
F F13 8 0.1636 0.0416 0.0300 1
F F14 8 0.1637 0.0579 0.8842 1
F F15 8 0.1680 0.0520 0.5263 1
F F16 8 0.1721 0.0196 0.3802 1
F F17 8 0.2484 0.5488 0.1600 1
F F18 4 0.1062 0.2500 0.6403 1
F F19 4 0.1139 0.7500 0.1064 1
F F20 4 0.1477 0.2500 0.1548 1
F F21 4 0.1665 0.7500 0.6112 1
F F22 4 0.2133 0.7500 0.9475 1
F F23 4 0.2188 0.7500 0.4608 1
] | 2.923 | 0.5421 |
MP | CaReH4ClO6 | data_[Ca4Re4H16Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
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 [Cmcm]
_cell_length_a [6.9738]
_cell_length_b [14.3202]
_cell_length_c [6.8377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaReH4ClO6]
_chemical_formula_sum '[Ca4 Re4 H16 Cl4 O24]'
_cell_volume [682.8567]
_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 0.0000 0.4119 0.7500 1
Re Re1 4 0.0000 0.2479 0.2500 1
H H2 16 0.1929 0.0456 0.5629 1
Cl Cl3 4 0.0000 0.1194 0.7500 1
O O4 8 0.0000 0.3211 0.0444 1
O O5 8 0.2029 0.1764 0.2500 1
O O6 8 0.2182 0.5000 0.0000 1
] | 3.188 | 0.5627 |
MP | La3Nd(GaO3)4 | data_[La6Nd2Ga8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.5001]
_cell_length_b [5.5839]
_cell_length_c [9.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [La3Nd(GaO3)4]
_chemical_formula_sum '[La6 Nd2 Ga8 O24]'
_cell_volume [482.5415]
_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
[
La La0 4 0.2495 0.8750 0.7490 1
La La1 2 0.0000 0.8759 0.0000 1
Nd Nd2 2 0.0000 0.3740 0.5000 1
Ga Ga3 4 0.1248 0.3752 0.8744 1
Ga Ga4 4 0.1250 0.8749 0.3755 1
O O5 4 0.0002 0.5887 0.2871 1
O O6 4 0.0002 0.0900 0.2157 1
O O7 4 0.2481 0.3073 0.7477 1
O O8 4 0.2495 0.6588 0.9660 1
O O9 4 0.2496 0.6589 0.5337 1
O O10 2 0.0000 0.4430 0.0000 1
O O11 2 0.0000 0.9496 0.5000 1
] | 3.454 | 0.582 |
MP | NdMn2O5 | data_[Nd4Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.5987]
_cell_length_b [8.7317]
_cell_length_c [5.8292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [NdMn2O5]
_chemical_formula_sum '[Nd4 Mn8 O20]'
_cell_volume [386.7659]
_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 0.1412 0.1719 0.0000 1
Mn Mn1 4 0.0000 0.5000 0.2566 1
Mn Mn2 4 0.0901 0.8505 0.5000 1
O O3 8 0.0995 0.7068 0.2469 1
O O4 4 0.0000 0.0000 0.2764 1
O O5 4 0.1519 0.4355 0.5000 1
O O6 4 0.1581 0.4472 0.0000 1
] | 1.179 | 0.3457 |
MP | Ca2AsH4F13 | data_[Ca8As4H16F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [7.3121]
_cell_length_b [7.3121]
_cell_length_c [17.7804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [Ca2AsH4F13]
_chemical_formula_sum '[Ca8 As4 H16 F52]'
_cell_volume [950.6588]
_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 8 0.2559 0.2787 0.4647 1
As As1 4 0.0000 0.2168 0.0000 1
H H2 8 0.1133 0.3723 0.6283 1
H H3 8 0.3837 0.4653 0.3106 1
F F4 8 0.0441 0.1674 0.2359 1
F F5 8 0.0546 0.2180 0.9036 1
F F6 8 0.0578 0.3030 0.5715 1
F F7 8 0.1669 0.3862 0.0168 1
F F8 8 0.1714 0.4362 0.6797 1
F F9 8 0.2951 0.4380 0.3518 1
F F10 4 0.4935 0.5000 0.7500 1
] | 4.886 | 0.6674 |
MP | NbTl3S4 | data_[Nb2Tl6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.8199]
_cell_length_b [7.8199]
_cell_length_c [7.8199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [NbTl3S4]
_chemical_formula_sum '[Nb2 Tl6 S8]'
_cell_volume [478.1879]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
Tl Tl1 6 0.0000 0.0000 0.5000 1
S S2 8 0.1696 0.1696 0.8304 1
] | 2.458 | 0.5017 |
MP | Co3C9SO9 | data_[Co12C36S4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
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 [9.7716]
_cell_length_b [13.3249]
_cell_length_c [13.4987]
_cell_angle_alpha [110.3566]
_cell_angle_beta [108.4580]
_cell_angle_gamma [97.1099]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co3C9SO9]
_chemical_formula_sum '[Co12 C36 S4 O36]'
_cell_volume [1508.0306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0673 0.3859 0.7762 1
Co Co1 2 0.2084 0.2397 0.7017 1
Co Co2 2 0.2793 0.3415 0.9244 1
Co Co3 2 0.3241 0.0969 0.2250 1
Co Co4 2 0.3864 0.8319 0.7333 1
Co Co5 2 0.4661 0.3105 0.3478 1
C C6 2 0.0139 0.5991 0.3561 1
C C7 2 0.0612 0.5123 0.8785 1
C C8 2 0.0797 0.1183 0.6767 1
C C9 2 0.0842 0.7083 0.2290 1
C C10 2 0.1392 0.1156 0.1998 1
C C11 2 0.1540 0.2341 0.5596 1
C C12 2 0.1646 0.2331 0.9330 1
C C13 2 0.2368 0.7352 0.7288 1
C C14 2 0.2828 0.9616 0.1136 1
C C15 2 0.2957 0.4560 0.0511 1
C C16 2 0.3062 0.3651 0.3264 1
C C17 2 0.3065 0.8479 0.6038 1
C C18 2 0.3556 0.0641 0.3453 1
C C19 2 0.3729 0.1906 0.7161 1
C C20 2 0.3767 0.9585 0.8319 1
C C21 2 0.3898 0.5728 0.6198 1
C C22 2 0.4587 0.3136 0.9686 1
C C23 2 0.4907 0.6907 0.5140 1
S S24 2 0.3015 0.4148 0.8088 1
S S25 2 0.4238 0.2094 0.1703 1
O O26 2 0.0003 0.9620 0.3376 1
O O27 2 0.0180 0.1235 0.1815 1
O O28 2 0.0544 0.5946 0.9421 1
O O29 2 0.0729 0.5893 0.4400 1
O O30 2 0.0873 0.1624 0.9369 1
O O31 2 0.1197 0.2271 0.4665 1
O O32 2 0.1421 0.6751 0.7302 1
O O33 2 0.1819 0.7667 0.2287 1
O O34 2 0.2075 0.4051 0.3089 1
O O35 2 0.2494 0.8744 0.0403 1
O O36 2 0.2528 0.8635 0.5224 1
O O37 2 0.2977 0.4955 0.5972 1
O O38 2 0.3088 0.5273 0.1357 1
O O39 2 0.3627 0.0383 0.8944 1
O O40 2 0.3717 0.0424 0.4236 1
O O41 2 0.4218 0.6964 0.9961 1
O O42 2 0.4595 0.6890 0.4229 1
O O43 2 0.4750 0.1545 0.7185 1
] | 1.06 | 0.3256 |
MP | CrHSe3O8 | data_[Cr4H4Se12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [Pnma]
_cell_length_a [8.9955]
_cell_length_b [11.4380]
_cell_length_c [7.7335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrHSe3O8]
_chemical_formula_sum '[Cr4 H4 Se12 O32]'
_cell_volume [795.7084]
_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
[
Cr Cr0 4 0.0000 0.0000 0.0000 1
H H1 4 0.1334 0.2500 0.5552 1
Se Se2 8 0.2181 0.6067 0.7060 1
Se Se3 4 0.0130 0.7500 0.1956 1
O O4 8 0.0954 0.1343 0.8688 1
O O5 8 0.1199 0.0305 0.2159 1
O O6 8 0.1652 0.6047 0.9180 1
O O7 4 0.0253 0.2500 0.5759 1
O O8 4 0.1883 0.2500 0.2140 1
] | 3.011 | 0.5491 |
MP | Li3Co4WO8 | data_[Li6Co8W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3354]
_cell_length_b [6.1568]
_cell_length_c [6.1749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Co4WO8]
_chemical_formula_sum '[Li6 Co8 W2 O16]'
_cell_volume [315.9190]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.5000 1
Co Co3 2 0.0000 0.0000 0.0000 1
Co Co4 2 0.0000 0.5000 0.5000 1
W W5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0033 0.2623 0.7655 1
O O7 4 0.2353 0.5000 0.2311 1
O O8 4 0.2496 0.0000 0.2724 1
] | 1.329 | 0.3691 |
MP | KMgBi | data_[K2Mg2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.9411]
_cell_length_b [4.9411]
_cell_length_c [8.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KMgBi]
_chemical_formula_sum '[K2 Mg2 Bi2]'
_cell_volume [207.3092]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.3495 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.7941 1
] | 0.385 | 0.1721 |
MP | Ba2NF | data_[Ba8N4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.7408]
_cell_length_b [5.7408]
_cell_length_c [11.6444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Ba2NF]
_chemical_formula_sum '[Ba8 N4 F4]'
_cell_volume [383.7660]
_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 0.0000 0.0000 0.2309 1
N N1 4 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.5000 1
] | 0.134 | 0.0804 |
MP | NiSn(PO4)2 | data_[Ni2Sn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [P2_1/m]
_cell_length_a [4.9378]
_cell_length_b [5.9468]
_cell_length_c [10.0207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiSn(PO4)2]
_chemical_formula_sum '[Ni2 Sn2 P4 O16]'
_cell_volume [294.2453]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.4379 0.7500 0.7756 1
Sn Sn1 2 0.0498 0.7500 0.2754 1
P P2 2 0.0997 0.2500 0.4058 1
P P3 2 0.3879 0.2500 0.9101 1
O O4 4 0.2387 0.0489 0.8340 1
O O5 4 0.2486 0.0455 0.3356 1
O O6 2 0.1785 0.2500 0.5556 1
O O7 2 0.2031 0.7500 0.6133 1
O O8 2 0.3053 0.7500 0.1187 1
O O9 2 0.3402 0.2500 0.0581 1
] | 2.87 | 0.5378 |
MP | KNa2(NiO2)2 | data_[K4Na8Ni8O16]
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 [P2_1/c]
_cell_length_a [5.8212]
_cell_length_b [11.1673]
_cell_length_c [9.0802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNa2(NiO2)2]
_chemical_formula_sum '[K4 Na8 Ni8 O16]'
_cell_volume [537.9878]
_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 0.1678 0.1119 0.9533 1
Na Na1 4 0.1081 0.7027 0.8746 1
Na Na2 4 0.1095 0.0795 0.3912 1
Ni Ni3 4 0.4545 0.5823 0.1963 1
Ni Ni4 4 0.4939 0.6669 0.7405 1
O O5 4 0.2267 0.7209 0.1605 1
O O6 4 0.2377 0.0560 0.6785 1
O O7 4 0.2888 0.5479 0.7509 1
O O8 4 0.2989 0.2146 0.2691 1
] | 1.058 | 0.3252 |
MP | Li2V(CO3)2 | data_[Li4V2C4O12]
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 [4.9041]
_cell_length_b [6.3843]
_cell_length_c [9.4824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2V(CO3)2]
_chemical_formula_sum '[Li4 V2 C4 O12]'
_cell_volume [260.5590]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3092 0.2187 0.8270 1
V V1 2 0.0000 0.0000 0.0000 1
C C2 4 0.3437 0.7331 0.3290 1
O O3 4 0.0885 0.6752 0.3278 1
O O4 4 0.3346 0.6779 0.7038 1
O O5 4 0.3899 0.2019 0.0444 1
] | 2.991 | 0.5475 |
MP | Cs7NbIn3As5 | data_[Cs14Nb2In6As10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9686]
_cell_length_b [9.8706]
_cell_length_c [15.0200]
_cell_angle_alpha [85.5130]
_cell_angle_beta [85.7799]
_cell_angle_gamma [86.5097]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs7NbIn3As5]
_chemical_formula_sum '[Cs14 Nb2 In6 As10]'
_cell_volume [1319.9492]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1822 0.6291 0.3608 1
Cs Cs1 2 0.1893 0.1841 0.8731 1
Cs Cs2 2 0.2432 0.0075 0.4668 1
Cs Cs3 2 0.2560 0.4962 0.0268 1
Cs Cs4 2 0.2690 0.2533 0.2528 1
Cs Cs5 2 0.3051 0.3356 0.6020 1
Cs Cs6 2 0.3072 0.9205 0.1143 1
Nb Nb7 2 0.3537 0.6047 0.7720 1
In In8 2 0.0687 0.8093 0.8667 1
In In9 2 0.0941 0.7225 0.6251 1
In In10 2 0.3664 0.9473 0.7047 1
As As11 2 0.0424 0.9906 0.7021 1
As As12 2 0.0843 0.5482 0.7877 1
As As13 2 0.3836 0.7951 0.8751 1
As As14 2 0.4113 0.7018 0.6114 1
As As15 2 0.4886 0.5985 0.1921 1
] | 1.13 | 0.3376 |
MP | K24Zr18Se91 | data_[K24Zr18Se91]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [17.8623]
_cell_length_b [18.3501]
_cell_length_c [18.9499]
_cell_angle_alpha [68.2590]
_cell_angle_beta [62.1965]
_cell_angle_gamma [78.1708]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K24Zr18Se91]
_chemical_formula_sum '[K24 Zr18 Se91]'
_cell_volume [5099.4852]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0420 0.3455 0.7143 1
K K1 1 0.0643 0.5113 0.2563 1
K K2 1 0.0704 0.1209 0.4221 1
K K3 1 0.0827 0.6272 0.9531 1
K K4 1 0.0998 0.6670 0.6575 1
K K5 1 0.2130 0.8115 0.9289 1
K K6 1 0.2336 0.9630 0.6117 1
K K7 1 0.2780 0.2339 0.4363 1
K K8 1 0.2905 0.5346 0.4126 1
K K9 1 0.3189 0.8238 0.2214 1
K K10 1 0.3320 0.5181 0.0353 1
K K11 1 0.4367 0.7185 0.0245 1
K K12 1 0.4627 0.8573 0.4200 1
K K13 1 0.4769 0.2434 0.5684 1
K K14 1 0.6276 0.7207 0.7606 1
K K15 1 0.6570 0.0660 0.4574 1
K K16 1 0.6608 0.0183 0.8324 1
K K17 1 0.7417 0.2202 0.0928 1
K K18 1 0.7433 0.4649 0.5594 1
K K19 1 0.7634 0.7787 0.4863 1
K K20 1 0.8156 0.3002 0.4139 1
K K21 1 0.9471 0.0845 0.8198 1
K K22 1 0.9673 0.0085 0.2605 1
K K23 1 0.9726 0.3234 0.0644 1
Zr Zr24 1 0.1226 0.7186 0.2166 1
Zr Zr25 1 0.1500 0.3018 0.2089 1
Zr Zr26 1 0.2470 0.4196 0.7528 1
Zr Zr27 1 0.2736 0.1393 0.8057 1
Zr Zr28 1 0.3315 0.0414 0.2712 1
Zr Zr29 1 0.4155 0.9678 0.8864 1
Zr Zr30 1 0.4421 0.1871 0.8291 1
Zr Zr31 1 0.5056 0.1141 0.3020 1
Zr Zr32 1 0.5106 0.9011 0.6562 1
Zr Zr33 1 0.5338 0.0818 0.1027 1
Zr Zr34 1 0.7739 0.3100 0.8092 1
Zr Zr35 1 0.7828 0.9356 0.1833 1
Zr Zr36 1 0.8042 0.5575 0.2196 1
Zr Zr37 1 0.8086 0.6322 0.9799 1
Zr Zr38 1 0.8252 0.9452 0.5690 1
Zr Zr39 1 0.8492 0.7972 0.8313 1
Zr Zr40 1 0.8541 0.7191 0.2470 1
Zr Zr41 1 0.8567 0.5021 0.8347 1
Se Se42 1 0.0088 0.1841 0.6000 1
Se Se43 1 0.0198 0.3167 0.3353 1
Se Se44 1 0.0696 0.3625 0.4526 1
Se Se45 1 0.1003 0.3782 0.8498 1
Se Se46 1 0.1023 0.8684 0.2054 1
Se Se47 1 0.1131 0.1639 0.2145 1
Se Se48 1 0.1223 0.2075 0.8500 1
Se Se49 1 0.1253 0.1342 0.6274 1
Se Se50 1 0.1353 0.0716 0.8484 1
Se Se51 1 0.1512 0.3449 0.0599 1
Se Se52 1 0.1571 0.9206 0.0565 1
Se Se53 1 0.1608 0.7656 0.7414 1
Se Se54 1 0.1644 0.5497 0.7979 1
Se Se55 1 0.1932 0.6617 0.0958 1
Se Se56 1 0.1973 0.6661 0.3087 1
Se Se57 1 0.1984 0.4105 0.3533 1
Se Se58 1 0.2070 0.9670 0.2857 1
Se Se59 1 0.2138 0.9569 0.4117 1
Se Se60 1 0.2304 0.4614 0.9591 1
Se Se61 1 0.2540 0.1752 0.1976 1
Se Se62 1 0.2568 0.3729 0.2161 1
Se Se63 1 0.2600 0.6593 0.7478 1
Se Se64 1 0.2623 0.4005 0.6099 1
Se Se65 1 0.2802 0.5308 0.5961 1
Se Se66 1 0.2853 0.6495 0.8628 1
Se Se67 1 0.2928 0.0621 0.7035 1
Se Se68 1 0.3033 0.8862 0.0346 1
Se Se69 1 0.3091 0.0899 0.9355 1
Se Se70 1 0.3288 0.4124 0.8463 1
Se Se71 1 0.3442 0.2730 0.7465 1
Se Se72 1 0.3502 0.0659 0.3976 1
Se Se73 1 0.3709 0.5663 0.1977 1
Se Se74 1 0.4095 0.8716 0.8151 1
Se Se75 1 0.4166 0.0350 0.0872 1
Se Se76 1 0.4328 0.0255 0.5915 1
Se Se77 1 0.4401 0.1766 0.1829 1
Se Se78 1 0.4401 0.6179 0.4266 1
Se Se79 1 0.4514 0.7359 0.3239 1
Se Se80 1 0.4639 0.9464 0.2325 1
Se Se81 1 0.4700 0.7583 0.6928 1
Se Se82 1 0.4718 0.1542 0.9687 1
Se Se83 1 0.4867 0.1913 0.4086 1
Se Se84 1 0.4873 0.5808 0.2185 1
Se Se85 1 0.4933 0.3246 0.7957 1
Se Se86 1 0.4980 0.5037 0.0788 1
Se Se87 1 0.5030 0.0845 0.7477 1
Se Se88 1 0.5042 0.8986 0.9610 1
Se Se89 1 0.5096 0.7129 0.1819 1
Se Se90 1 0.5523 0.2673 0.2634 1
Se Se91 1 0.5603 0.4010 0.9042 1
Se Se92 1 0.5612 0.9967 0.3966 1
Se Se93 1 0.5613 0.8210 0.5470 1
Se Se94 1 0.5680 0.5241 0.9302 1
Se Se95 1 0.6086 0.2597 0.7056 1
Se Se96 1 0.6259 0.3281 0.5649 1
Se Se97 1 0.6366 0.0521 0.1821 1
Se Se98 1 0.6633 0.4083 0.7673 1
Se Se99 1 0.6662 0.9141 0.6361 1
Se Se100 1 0.6920 0.1298 0.9956 1
Se Se101 1 0.6949 0.7656 0.9601 1
Se Se102 1 0.6993 0.8285 0.8214 1
Se Se103 1 0.7038 0.3352 0.2499 1
Se Se104 1 0.7046 0.9271 0.3460 1
Se Se105 1 0.7081 0.7993 0.2245 1
Se Se106 1 0.7154 0.6194 0.1372 1
Se Se107 1 0.7265 0.5143 0.9911 1
Se Se108 1 0.7342 0.5576 0.7854 1
Se Se109 1 0.7461 0.1642 0.8410 1
Se Se110 1 0.7541 0.5966 0.3532 1
Se Se111 1 0.7639 0.2173 0.3076 1
Se Se112 1 0.7824 0.6061 0.6293 1
Se Se113 1 0.8270 0.4131 0.2274 1
Se Se114 1 0.8414 0.3461 0.8874 1
Se Se115 1 0.8422 0.8221 0.1052 1
Se Se116 1 0.8476 0.0518 0.0358 1
Se Se117 1 0.8519 0.0651 0.4499 1
Se Se118 1 0.8564 0.8418 0.2883 1
Se Se119 1 0.8607 0.1670 0.1986 1
Se Se120 1 0.8704 0.4854 0.9802 1
Se Se121 1 0.8725 0.6680 0.8040 1
Se Se122 1 0.8761 0.3360 0.6609 1
Se Se123 1 0.9030 0.0045 0.6228 1
Se Se124 1 0.9109 0.7383 0.9419 1
Se Se125 1 0.9202 0.9357 0.7507 1
Se Se126 1 0.9236 0.6402 0.5448 1
Se Se127 1 0.9266 0.8670 0.4670 1
Se Se128 1 0.9421 0.9814 0.0981 1
Se Se129 1 0.9427 0.7493 0.5720 1
Se Se130 1 0.9428 0.6248 0.1447 1
Se Se131 1 0.9705 0.6694 0.3084 1
Se Se132 1 0.9879 0.5262 0.7040 1
] | 0.014 | 0.0138 |
MP | FeAgAs(S2N3)2 | data_[Fe2Ag2As2S8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [10.0006]
_cell_length_b [10.0006]
_cell_length_c [6.5918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [FeAgAs(S2N3)2]
_chemical_formula_sum '[Fe2 Ag2 As2 S8 N12]'
_cell_volume [659.2586]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.5000 0.7500 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
As As2 2 0.0000 0.0000 0.0000 1
S S3 8 0.0899 0.1444 0.7874 1
N N4 8 0.0487 0.6535 0.8746 1
N N5 4 0.1542 0.6542 0.7500 1
] | 0.085 | 0.0569 |
MP | LiLaNb4O12 | data_[Li6La6Nb24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.9020]
_cell_length_b [7.9648]
_cell_length_c [11.3045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiLaNb4O12]
_chemical_formula_sum '[Li6 La6 Nb24 O72]'
_cell_volume [1526.0974]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1664 0.0000 0.3327 1
Li Li1 2 0.1669 0.5000 0.8337 1
Li Li2 2 0.3330 0.5000 0.6665 1
La La3 2 0.1663 0.5000 0.3322 1
La La4 2 0.3339 0.0000 0.6669 1
La La5 2 0.4998 0.5000 0.0010 1
Nb Nb6 4 0.0015 0.2501 0.7488 1
Nb Nb7 4 0.1643 0.2491 0.5842 1
Nb Nb8 4 0.1679 0.2502 0.0817 1
Nb Nb9 4 0.3324 0.2476 0.9206 1
Nb Nb10 4 0.3364 0.2501 0.4138 1
Nb Nb11 4 0.4973 0.2485 0.2508 1
O O12 4 0.0779 0.2437 0.9221 1
O O13 4 0.0843 0.2478 0.1677 1
O O14 4 0.0868 0.2614 0.6739 1
O O15 4 0.0909 0.2554 0.4091 1
O O16 4 0.2427 0.2555 0.2582 1
O O17 4 0.2465 0.2613 0.9928 1
O O18 4 0.2500 0.2506 0.5010 1
O O19 4 0.2565 0.2484 0.7433 1
O O20 4 0.4090 0.2440 0.5904 1
O O21 4 0.4157 0.2528 0.8314 1
O O22 4 0.4168 0.2500 0.3332 1
O O23 4 0.4231 0.2607 0.0769 1
O O24 2 0.0063 0.0000 0.2385 1
O O25 2 0.0101 0.5000 0.2504 1
O O26 2 0.1580 0.0000 0.0862 1
O O27 2 0.1639 0.5000 0.0935 1
O O28 2 0.1721 0.5000 0.5751 1
O O29 2 0.1757 0.0000 0.5809 1
O O30 2 0.3236 0.5000 0.4208 1
O O31 2 0.3271 0.0000 0.4288 1
O O32 2 0.3356 0.0000 0.9034 1
O O33 2 0.3407 0.5000 0.9111 1
O O34 2 0.4920 0.0000 0.7508 1
O O35 2 0.4950 0.5000 0.7605 1
] | 1.323 | 0.3682 |
MP | CdNCl3 | data_[Cd4N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.0136]
_cell_length_b [10.2172]
_cell_length_c [7.4024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CdNCl3]
_chemical_formula_sum '[Cd4 N4 Cl12]'
_cell_volume [832.9800]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.4817 0.2500 1
Cl Cl2 8 0.1578 0.0212 0.7500 1
Cl Cl3 4 0.0000 0.3238 0.2500 1
] | 2.026 | 0.458 |
MP | Ag2HgI4 | data_[Ag4Hg2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.6243]
_cell_length_b [6.6243]
_cell_length_c [13.1555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ag2HgI4]
_chemical_formula_sum '[Ag4 Hg2 I8]'
_cell_volume [577.2761]
_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
[
Ag Ag0 4 0.0000 0.5000 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.5000 1
I I2 8 0.2488 0.2488 0.8752 1
] | 1.276 | 0.361 |
MP | YO3 | data_[Y2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.4975]
_cell_length_b [6.4975]
_cell_length_c [3.4238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [YO3]
_chemical_formula_sum '[Y2 O6]'
_cell_volume [125.1792]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.3333 0.6667 0.7500 1
O O1 6 0.0571 0.4218 0.2500 1
] | 0.195 | 0.1062 |
MP | Ba4PtO6 | data_[Ba24Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.3964]
_cell_length_b [10.3964]
_cell_length_c [12.8548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba4PtO6]
_chemical_formula_sum '[Ba24 Pt6 O36]'
_cell_volume [1203.2578]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 18 0.0000 0.3700 0.7500 1
Ba Ba1 6 0.0000 0.0000 0.2500 1
Pt Pt2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0219 0.1772 0.9054 1
] | 1.81 | 0.4333 |
MP | MgZn2Pd | data_[Mg2Zn4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.5915]
_cell_length_b [11.1877]
_cell_length_c [15.7997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgZn2Pd]
_chemical_formula_sum '[Mg2 Zn4 Pd2]'
_cell_volume [1872.1738]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.2287 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.664 | 0.246 |
MP | La4Mn(NiO4)3 | data_[La4Mn1Ni3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4548]
_cell_length_b [5.4569]
_cell_length_c [9.5702]
_cell_angle_alpha [91.2696]
_cell_angle_beta [105.8810]
_cell_angle_gamma [118.7232]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La4Mn(NiO4)3]
_chemical_formula_sum '[La4 Mn1 Ni3 O12]'
_cell_volume [236.2593]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.2471 0.1240 0.3713 1
La La1 2 0.2520 0.6271 0.8791 1
Mn Mn2 1 0.0000 0.5000 0.5000 1
Ni Ni3 2 0.4976 0.2484 0.7488 1
Ni Ni4 1 0.0000 0.0000 0.0000 1
O O5 2 0.1758 0.3090 0.6191 1
O O6 2 0.1826 0.8134 0.1215 1
O O7 2 0.2392 0.8302 0.6556 1
O O8 2 0.2433 0.3375 0.1534 1
O O9 2 0.3061 0.1511 0.9083 1
O O10 2 0.3119 0.6521 0.4125 1
] | 0.165 | 0.0939 |
MP | Ba8(MnN3)3 | data_[Ba32Mn12N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0702]
_cell_length_b [11.2832]
_cell_length_c [19.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba8(MnN3)3]
_chemical_formula_sum '[Ba32 Mn12 N36]'
_cell_volume [1750.9644]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0026 0.1248 0.6470 1
Ba Ba1 4 0.0626 0.6271 0.6442 1
Ba Ba2 4 0.1853 0.1303 0.0496 1
Ba Ba3 4 0.2066 0.6254 0.0575 1
Ba Ba4 4 0.2607 0.6148 0.2693 1
Ba Ba5 4 0.2812 0.1382 0.2787 1
Ba Ba6 4 0.4812 0.1258 0.9225 1
Ba Ba7 4 0.4857 0.6263 0.9140 1
Mn Mn8 4 0.2014 0.1264 0.4356 1
Mn Mn9 4 0.2069 0.6234 0.4325 1
Mn Mn10 4 0.4457 0.6393 0.7449 1
N N11 4 0.0303 0.6206 0.3598 1
N N12 4 0.0363 0.1276 0.3580 1
N N13 4 0.1532 0.1266 0.5148 1
N N14 4 0.1673 0.6218 0.5145 1
N N15 4 0.2676 0.6133 0.7785 1
N N16 4 0.3455 0.1234 0.7055 1
N N17 4 0.3964 0.7413 0.6776 1
N N18 4 0.4093 0.1217 0.4312 1
N N19 4 0.4151 0.6239 0.4257 1
] | 0.001 | 0.0017 |
MP | MgTiNb2(PbO3)4 | data_[Mg1Ti1Nb2Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.7790]
_cell_length_b [8.0381]
_cell_length_c [5.8767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [MgTiNb2(PbO3)4]
_chemical_formula_sum '[Mg1 Ti1 Nb2 Pb4 O12]'
_cell_volume [272.9841]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.5084 1
Ti Ti1 1 0.5000 0.5000 0.9848 1
Nb Nb2 1 0.0000 0.5000 0.4862 1
Nb Nb3 1 0.5000 0.0000 0.0134 1
Pb Pb4 2 0.0000 0.2420 0.9584 1
Pb Pb5 2 0.5000 0.2320 0.4674 1
O O6 2 0.0000 0.2594 0.5555 1
O O7 2 0.2483 0.0000 0.7899 1
O O8 2 0.2518 0.5000 0.7906 1
O O9 2 0.2544 0.5000 0.2826 1
O O10 2 0.2684 0.0000 0.2814 1
O O11 2 0.5000 0.2545 0.0369 1
] | 2.484 | 0.5041 |
MP | Na4CaTa4TiO15 | data_[Na16Ca4Ta16Ti4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5045]
_cell_length_b [5.5775]
_cell_length_c [39.0711]
_cell_angle_alpha [90.1311]
_cell_angle_beta [90.0496]
_cell_angle_gamma [90.2026]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4CaTa4TiO15]
_chemical_formula_sum '[Na16 Ca4 Ta16 Ti4 O60]'
_cell_volume [1199.5237]
_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 1 0.0091 0.9788 0.6466 1
Na Na1 1 0.0097 0.9767 0.2474 1
Na Na2 1 0.0117 0.9750 0.0464 1
Na Na3 1 0.4826 0.4834 0.6468 1
Na Na4 1 0.4909 0.4822 0.2469 1
Na Na5 1 0.4912 0.4801 0.0462 1
Na Na6 1 0.4937 0.4708 0.8504 1
Na Na7 1 0.4941 0.4749 0.4494 1
Na Na8 1 0.5073 0.5188 0.5548 1
Na Na9 1 0.5081 0.5232 0.7477 1
Na Na10 1 0.5099 0.5275 0.1520 1
Na Na11 1 0.5142 0.5164 0.9547 1
Na Na12 1 0.9896 0.0236 0.7476 1
Na Na13 1 0.9908 0.0244 0.5546 1
Na Na14 1 0.9914 0.0319 0.3510 1
Na Na15 1 0.9960 0.0202 0.9550 1
Ca Ca16 1 0.0088 0.9569 0.8505 1
Ca Ca17 1 0.0110 0.9530 0.4488 1
Ca Ca18 1 0.5099 0.5384 0.3513 1
Ca Ca19 1 0.9908 0.0455 0.1521 1
Ta Ta20 1 0.0008 0.4942 0.7991 1
Ta Ta21 1 0.0027 0.4930 0.5011 1
Ta Ta22 1 0.0044 0.4944 0.9022 1
Ta Ta23 1 0.4916 0.0062 0.6008 1
Ta Ta24 1 0.4971 0.0082 0.1999 1
Ta Ta25 1 0.4982 0.0046 0.2993 1
Ta Ta26 1 0.4982 0.0026 0.0993 1
Ta Ta27 1 0.4987 0.0014 0.6994 1
Ta Ta28 1 0.5014 0.9979 0.7991 1
Ta Ta29 1 0.5022 0.9971 0.5010 1
Ta Ta30 1 0.5041 0.9980 0.9008 1
Ta Ta31 1 0.5059 0.0047 0.3999 1
Ta Ta32 1 0.5108 0.9949 1.0000 1
Ta Ta33 1 0.9945 0.5017 0.6978 1
Ta Ta34 1 0.9989 0.5062 0.0994 1
Ta Ta35 1 0.9990 0.5015 0.2988 1
Ti Ti36 1 0.0045 0.5179 0.1993 1
Ti Ti37 1 0.0086 0.4942 0.4005 1
Ti Ti38 1 0.0114 0.4914 0.0017 1
Ti Ti39 1 0.9879 0.5101 0.5995 1
O O40 1 0.0741 0.4820 0.1505 1
O O41 1 0.0748 0.4896 0.5488 1
O O42 1 0.0760 0.4912 0.9497 1
O O43 1 0.0767 0.4892 0.7507 1
O O44 1 0.0814 0.4850 0.3503 1
O O45 1 0.2104 0.2160 0.4081 1
O O46 1 0.2137 0.2170 0.8092 1
O O47 1 0.2153 0.2170 0.4901 1
O O48 1 0.2165 0.2149 0.2926 1
O O49 1 0.2167 0.2139 0.0941 1
O O50 1 0.2170 0.2198 0.8905 1
O O51 1 0.2224 0.2194 0.2062 1
O O52 1 0.2254 0.2245 0.6930 1
O O53 1 0.2286 0.2371 0.0072 1
O O54 1 0.2349 0.2322 0.6067 1
O O55 1 0.2619 0.7349 0.0071 1
O O56 1 0.2682 0.7296 0.6066 1
O O57 1 0.2723 0.7252 0.6929 1
O O58 1 0.2726 0.7227 0.4071 1
O O59 1 0.2741 0.7205 0.2072 1
O O60 1 0.2742 0.7291 0.4902 1
O O61 1 0.2749 0.7282 0.8091 1
O O62 1 0.2753 0.7300 0.8907 1
O O63 1 0.2828 0.7145 0.2935 1
O O64 1 0.2843 0.7152 0.0927 1
O O65 1 0.4168 0.9822 0.1499 1
O O66 1 0.4220 0.9817 0.3498 1
O O67 1 0.4220 0.9870 0.7507 1
O O68 1 0.4252 0.9915 0.9493 1
O O69 1 0.4272 0.9873 0.5491 1
O O70 1 0.5739 0.0114 0.0509 1
O O71 1 0.5773 0.0076 0.2506 1
O O72 1 0.5777 0.0064 0.6506 1
O O73 1 0.5841 0.0158 0.4496 1
O O74 1 0.5847 0.0170 0.8498 1
O O75 1 0.7118 0.2868 0.3912 1
O O76 1 0.7132 0.2809 0.3093 1
O O77 1 0.7148 0.2849 0.7925 1
O O78 1 0.7155 0.2851 0.5067 1
O O79 1 0.7176 0.2860 0.9072 1
O O80 1 0.7258 0.2711 0.1096 1
O O81 1 0.7273 0.2691 0.7085 1
O O82 1 0.7309 0.2653 0.1920 1
O O83 1 0.7320 0.2691 0.9934 1
O O84 1 0.7381 0.2640 0.5927 1
O O85 1 0.7655 0.7664 0.9933 1
O O86 1 0.7700 0.7689 0.7084 1
O O87 1 0.7718 0.7617 0.5926 1
O O88 1 0.7720 0.7710 0.3093 1
O O89 1 0.7739 0.7776 0.3925 1
O O90 1 0.7818 0.7737 0.1917 1
O O91 1 0.7840 0.7868 0.7936 1
O O92 1 0.7843 0.7859 0.5055 1
O O93 1 0.7858 0.7826 0.1096 1
O O94 1 0.7863 0.7885 0.9061 1
O O95 1 0.9246 0.5201 0.8499 1
O O96 1 0.9248 0.5092 0.0510 1
O O97 1 0.9250 0.5078 0.6499 1
O O98 1 0.9276 0.5107 0.2505 1
O O99 1 0.9282 0.5183 0.4488 1
] | 2.09 | 0.4649 |
MP | Cr3TeO8 | data_[Cr6Te2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9801]
_cell_length_b [5.9801]
_cell_length_c [9.1802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Cr3TeO8]
_chemical_formula_sum '[Cr6 Te2 O16]'
_cell_volume [284.3186]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 6 0.1707 0.3414 0.2129 1
Te Te1 2 0.3333 0.6667 0.4906 1
O O2 6 0.0440 0.5220 0.3452 1
O O3 6 0.1720 0.3441 0.5969 1
O O4 2 0.0000 0.0000 0.2933 1
O O5 2 0.3333 0.6667 0.1088 1
] | 0.431 | 0.1858 |
MP | PrMg(BO2)5 | data_[Pr4Mg4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7720]
_cell_length_b [7.6954]
_cell_length_c [12.6648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.1429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrMg(BO2)5]
_chemical_formula_sum '[Pr4 Mg4 B20 O40]'
_cell_volume [643.8202]
_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 0.0514 0.1830 0.2352 1
Mg Mg1 4 0.4815 0.5903 0.8758 1
B B2 4 0.0919 0.6739 0.6067 1
B B3 4 0.1576 0.5979 0.0022 1
B B4 4 0.2748 0.0338 0.0559 1
B B5 4 0.3481 0.5792 0.2615 1
B B6 4 0.4828 0.1846 0.9131 1
O O7 4 0.0304 0.7250 0.9862 1
O O8 4 0.0892 0.1082 0.9191 1
O O9 4 0.1245 0.5464 0.8867 1
O O10 4 0.2049 0.7142 0.2340 1
O O11 4 0.2340 0.5269 0.6478 1
O O12 4 0.3162 0.5335 0.1331 1
O O13 4 0.3195 0.0836 0.8082 1
O O14 4 0.3234 0.6225 0.5101 1
O O15 4 0.4338 0.1541 0.4307 1
O O16 4 0.4473 0.1526 0.1330 1
] | 5.946 | 0.7168 |
MP | KAgSnSe3 | data_[K8Ag8Sn8Se24]
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
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4cc]
_cell_length_a [8.4429]
_cell_length_b [8.4429]
_cell_length_c [20.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [103]
_chemical_formula_structural [KAgSnSe3]
_chemical_formula_sum '[K8 Ag8 Sn8 Se24]'
_cell_volume [1460.6675]
_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 2 0.0000 0.0000 0.0955 1
K K1 2 0.0000 0.0000 0.4050 1
K K2 2 0.5000 0.5000 0.2464 1
K K3 2 0.5000 0.5000 0.4481 1
Ag Ag4 8 0.0012 0.3151 0.7496 1
Sn Sn5 4 0.0000 0.5000 0.0884 1
Sn Sn6 4 0.0000 0.5000 0.4129 1
Se Se7 8 0.1543 0.3313 0.5000 1
Se Se8 8 0.1868 0.3244 0.1548 1
Se Se9 8 0.1880 0.3259 0.8455 1
] | 1.289 | 0.363 |
MP | Mg3SiO5F | data_[Mg12Si4O20F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.4504]
_cell_length_b [4.7713]
_cell_length_c [8.9126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Mg3SiO5F]
_chemical_formula_sum '[Mg12 Si4 O20 F4]'
_cell_volume [444.4016]
_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 0.0955 0.0025 0.7490 1
Mg Mg1 4 0.1323 0.5241 0.0706 1
Mg Mg2 4 0.1344 0.5221 0.4332 1
Si Si3 4 0.2149 0.0856 0.2497 1
O O4 4 0.0390 0.2767 0.9158 1
O O5 4 0.0708 0.2310 0.2487 1
O O6 4 0.2111 0.7374 0.6062 1
O O7 4 0.2129 0.7339 0.8959 1
O O8 4 0.2157 0.7449 0.2484 1
F F9 4 0.0365 0.2623 0.5824 1
] | 0.787 | 0.2732 |
MP | SnO2 | data_[Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3052]
_cell_length_b [3.5715]
_cell_length_c [7.3103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnO2]
_chemical_formula_sum '[Sn4 O8]'
_cell_volume [138.5125]
_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 0.2336 0.7500 0.5831 1
O O1 4 0.0296 0.2500 0.6327 1
O O2 4 0.1161 0.7500 0.8857 1
] | 0.438 | 0.1878 |
MP | Ca2LaF7 | data_[Ca4La2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.8797]
_cell_length_b [4.0862]
_cell_length_c [9.8875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2LaF7]
_chemical_formula_sum '[Ca4 La2 F14]'
_cell_volume [277.9140]
_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 0.1544 0.5000 0.3345 1
Ca Ca1 2 0.3428 0.0000 0.6484 1
La La2 2 0.0336 0.0000 0.9999 1
F F3 2 0.0113 0.0000 0.2582 1
F F4 2 0.0149 0.0000 0.7358 1
F F5 2 0.1739 0.5000 0.5718 1
F F6 2 0.1980 0.5000 0.0136 1
F F7 2 0.3351 0.0000 0.4172 1
F F8 2 0.3586 0.0000 0.8764 1
F F9 2 0.3688 0.0000 0.1275 1
] | 5.79 | 0.7101 |
MP | K2UH4C4SNO10 | data_[K8U4H16C16S4N4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
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 [8.1167]
_cell_length_b [15.1208]
_cell_length_c [12.9664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2UH4C4SNO10]
_chemical_formula_sum '[K8 U4 H16 C16 S4 N4 O40]'
_cell_volume [1374.0243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2892 0.1916 0.2431 1
K K1 4 0.3113 0.6241 0.3876 1
U U2 4 0.1225 0.5813 0.8185 1
H H3 4 0.2769 0.7438 0.6750 1
H H4 4 0.2892 0.6585 0.1365 1
H H5 4 0.3800 0.1002 0.8513 1
H H6 4 0.4427 0.6104 0.6655 1
C C7 4 0.0192 0.6112 0.5414 1
C C8 4 0.0947 0.5162 0.0532 1
C C9 4 0.1727 0.0765 0.9728 1
C C10 4 0.4027 0.1664 0.5375 1
S S11 4 0.1833 0.1948 0.4800 1
N N12 4 0.4337 0.6462 0.9208 1
O O13 4 0.0233 0.6887 0.8204 1
O O14 4 0.0353 0.6248 0.4528 1
O O15 4 0.1264 0.0018 0.6568 1
O O16 4 0.1524 0.6238 0.6521 1
O O17 4 0.1599 0.0542 0.8721 1
O O18 4 0.2038 0.5597 0.0276 1
O O19 4 0.2183 0.0263 0.3157 1
O O20 4 0.3189 0.0725 0.0727 1
O O21 4 0.3359 0.6983 0.2055 1
O O22 4 0.4777 0.1421 0.8591 1
] | 1.663 | 0.4152 |
MP | Sr2UMnO6 | data_[Sr4U2Mn2O12]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8860]
_cell_length_b [5.9748]
_cell_length_c [10.2075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2UMnO6]
_chemical_formula_sum '[Sr4 U2 Mn2 O12]'
_cell_volume [293.7856]
_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 0.2592 0.0404 0.2512 1
U U1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1596 0.0272 0.7435 1
O O4 4 0.2442 0.7145 0.5459 1
O O5 4 0.3284 0.1993 0.5415 1
] | 0.67 | 0.2474 |
MP | Ho2Te3 | data_[Ho2Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.5910]
_cell_length_b [9.5910]
_cell_length_c [35.7924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ho2Te3]
_chemical_formula_sum '[Ho2 Te3]'
_cell_volume [3292.4762]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.5000 0.5000 0.2845 1
Te Te1 2 0.5000 0.5000 0.3577 1
Te Te2 1 0.5000 0.5000 0.0000 1
] | 0.092 | 0.0604 |
MP | Si6BiH54C18N4Cl | data_[Si48Bi8H432C144N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
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 [C2/c]
_cell_length_a [17.7626]
_cell_length_b [9.4107]
_cell_length_c [47.7411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si6BiH54C18N4Cl]
_chemical_formula_sum '[Si48 Bi8 H432 C144 N32 Cl8]'
_cell_volume [7980.1480]
_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
[
Si Si0 8 0.0030 0.0624 0.9224 1
Si Si1 8 0.0917 0.2985 0.5457 1
Si Si2 8 0.0995 0.0585 0.1895 1
Si Si3 8 0.1428 0.2603 0.7013 1
Si Si4 8 0.1982 0.4848 0.3308 1
Si Si5 8 0.2123 0.0336 0.0656 1
Bi Bi6 8 0.1626 0.1968 0.6235 1
H H7 8 0.0015 0.2900 0.6971 1
H H8 8 0.0033 0.1806 0.0568 1
H H9 8 0.0044 0.0573 0.7827 1
H H10 8 0.0052 0.4469 0.9294 1
H H11 8 0.0064 0.0919 0.6302 1
H H12 8 0.0217 0.2964 0.9869 1
H H13 8 0.0305 0.1097 0.2967 1
H H14 8 0.0306 0.0422 0.8187 1
H H15 8 0.0407 0.2388 0.8856 1
H H16 8 0.0470 0.1780 0.4113 1
H H17 8 0.0483 0.4506 0.7062 1
H H18 8 0.0486 0.1760 0.5013 1
H H19 8 0.0494 0.3895 0.6710 1
H H20 8 0.0513 0.2586 0.1617 1
H H21 8 0.0529 0.1757 0.0893 1
H H22 8 0.0555 0.4475 0.0499 1
H H23 8 0.0607 0.3616 0.4969 1
H H24 8 0.0727 0.0692 0.9684 1
H H25 8 0.0747 0.4787 0.3526 1
H H26 8 0.0839 0.1245 0.1388 1
H H27 8 0.0875 0.0727 0.8815 1
H H28 8 0.0876 0.4861 0.5826 1
H H29 8 0.0929 0.2252 0.9487 1
H H30 8 0.0970 0.1501 0.7463 1
H H31 8 0.1072 0.2627 0.2223 1
H H32 8 0.1106 0.4757 0.2902 1
H H33 8 0.1176 0.1460 0.0336 1
H H34 8 0.1225 0.3165 0.3603 1
H H35 8 0.1265 0.1020 0.2404 1
H H36 8 0.1330 0.0599 0.9390 1
H H37 8 0.1334 0.3233 0.7516 1
H H38 8 0.1372 0.2824 0.8233 1
H H39 8 0.1438 0.4740 0.3793 1
H H40 8 0.1494 0.2391 0.1556 1
H H41 8 0.1496 0.3047 0.2964 1
H H42 8 0.1498 0.4595 0.9420 1
H H43 8 0.1675 0.0078 0.0163 1
H H44 8 0.1739 0.3798 0.4246 1
H H45 8 0.1763 0.2538 0.0920 1
H H46 8 0.1903 0.3973 0.4611 1
H H47 8 0.1932 0.4374 0.5254 1
H H48 8 0.1959 0.1777 0.7474 1
H H49 8 0.1971 0.1821 0.2195 1
H H50 8 0.2037 0.4372 0.2791 1
H H51 8 0.2039 0.4920 0.7037 1
H H52 8 0.2098 0.2639 0.8487 1
H H53 8 0.2114 0.1749 0.0220 1
H H54 8 0.2164 0.2544 0.5231 1
H H55 8 0.2258 0.1415 0.2981 1
H H56 8 0.2261 0.4125 0.6711 1
H H57 8 0.2282 0.3468 0.5555 1
H H58 8 0.2284 0.2413 0.9189 1
H H59 8 0.2320 0.2715 0.8125 1
H H60 8 0.2460 0.1564 0.1106 1
C C61 8 0.0004 0.0104 0.3014 1
C C62 8 0.0031 0.1364 0.0781 1
C C63 8 0.0332 0.1229 0.8865 1
C C64 8 0.0392 0.2798 0.5113 1
C C65 8 0.0516 0.3548 0.6930 1
C C66 8 0.0536 0.4601 0.5640 1
C C67 8 0.0818 0.1106 0.9471 1
C C68 8 0.0966 0.1805 0.1584 1
C C69 8 0.1293 0.4322 0.3585 1
C C70 8 0.1366 0.1600 0.2208 1
C C71 8 0.1423 0.2231 0.7402 1
C C72 8 0.1626 0.4187 0.2958 1
C C73 8 0.1730 0.0961 0.0312 1
C C74 8 0.1917 0.4546 0.4411 1
C C75 8 0.1923 0.3358 0.5368 1
C C76 8 0.1949 0.3150 0.8287 1
C C77 8 0.2193 0.3912 0.6935 1
C C78 8 0.2275 0.1896 0.0896 1
N N79 8 0.0836 0.1439 0.5675 1
N N80 8 0.1490 0.0854 0.5818 1
N N81 8 0.1534 0.0978 0.6820 1
N N82 8 0.2129 0.0885 0.6612 1
Cl Cl83 8 0.2297 0.1296 0.3878 1
] | 2.344 | 0.4908 |
MP | HoInGe2O7 | data_[Ho4In4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.8884]
_cell_length_b [9.0890]
_cell_length_c [9.9821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [HoInGe2O7]
_chemical_formula_sum '[Ho4 In4 Ge8 O28]'
_cell_volume [611.4402]
_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
[
Ho Ho0 4 0.0012 0.6982 0.7455 1
In In1 4 0.0004 0.3127 0.7529 1
Ge Ge2 4 0.2272 0.9950 0.4540 1
Ge Ge3 4 0.2326 0.0048 0.9537 1
O O4 4 0.0950 0.5059 0.8876 1
O O5 4 0.1003 0.5043 0.3885 1
O O6 4 0.2204 0.1590 0.3563 1
O O7 4 0.2376 0.1684 0.8574 1
O O8 4 0.2431 0.8448 0.8522 1
O O9 4 0.2469 0.3385 0.6471 1
O O10 2 0.0000 0.9425 0.5000 1
O O11 2 0.0000 0.9946 0.0000 1
] | 2.652 | 0.5192 |
MP | SrMg30NbO32 | data_[Sr1Mg30Nb1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6338]
_cell_length_b [8.6338]
_cell_length_c [8.6246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30NbO32]
_chemical_formula_sum '[Sr1 Mg30 Nb1 O32]'
_cell_volume [642.9047]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2550 0.2550 1
Mg Mg2 8 0.2485 0.5000 0.2521 1
Mg Mg3 4 0.2503 0.2503 0.5000 1
Mg Mg4 4 0.2531 0.2531 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Nb Nb9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2500 0.2500 0.2496 1
O O11 4 0.0000 0.2534 0.5000 1
O O12 4 0.0000 0.2691 0.0000 1
O O13 4 0.0000 0.5000 0.2552 1
O O14 4 0.2404 0.5000 0.0000 1
O O15 4 0.2494 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2702 1
O O17 2 0.5000 0.5000 0.2622 1
] | 0.268 | 0.1336 |
MP | SrNd3AlCuO8 | data_[Sr2Nd6Al2Cu2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0176]
_cell_length_b [8.9445]
_cell_length_c [9.1251]
_cell_angle_alpha [108.5297]
_cell_angle_beta [103.7346]
_cell_angle_gamma [92.7222]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrNd3AlCuO8]
_chemical_formula_sum '[Sr2 Nd6 Al2 Cu2 O16]'
_cell_volume [448.3248]
_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 1 0.0748 0.9156 0.2087 1
Sr Sr1 1 0.4508 0.8122 0.5474 1
Nd Nd2 1 0.0896 0.1906 0.6698 1
Nd Nd3 1 0.4141 0.5422 0.0800 1
Nd Nd4 1 0.4797 0.2738 0.4655 1
Nd Nd5 1 0.7106 0.1614 0.8939 1
Nd Nd6 1 0.8006 0.5800 0.8570 1
Nd Nd7 1 0.9590 0.4730 0.2888 1
Al Al8 1 0.2104 0.5451 0.6484 1
Al Al9 1 0.3182 0.2051 0.1006 1
Cu Cu10 1 0.0528 0.8833 0.7716 1
Cu Cu11 1 0.5564 0.8861 0.9912 1
O O12 1 0.0392 0.2242 0.1332 1
O O13 1 0.0520 0.6682 0.5612 1
O O14 1 0.1112 0.3496 0.4994 1
O O15 1 0.1769 0.5360 0.8332 1
O O16 1 0.2104 0.6635 0.2558 1
O O17 1 0.2844 0.0554 0.4908 1
O O18 1 0.3253 0.2554 0.9276 1
O O19 1 0.3854 0.9437 0.8198 1
O O20 1 0.4197 0.0427 0.1562 1
O O21 1 0.5011 0.5583 0.6377 1
O O22 1 0.5239 0.3752 0.2543 1
O O23 1 0.6773 0.7479 0.0984 1
O O24 1 0.7407 0.2993 0.6985 1
O O25 1 0.7616 0.4411 0.0269 1
O O26 1 0.8306 0.9983 0.6723 1
O O27 1 0.8435 0.8725 0.9119 1
] | 0.229 | 0.1194 |
MP | La5AgSe8 | data_[La10Ag2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.0391]
_cell_length_b [9.0391]
_cell_length_c [9.1609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [La5AgSe8]
_chemical_formula_sum '[La10 Ag2 Se16]'
_cell_volume [748.5006]
_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
[
La La0 8 0.1317 0.2487 0.8808 1
La La1 2 0.0000 0.0000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.2500 1
Se Se3 8 0.0686 0.1813 0.2041 1
Se Se4 8 0.0773 0.3185 0.5639 1
] | 1.186 | 0.3468 |
MP | Li3Fe2(P2O7)2 | data_[Li12Fe8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7909]
_cell_length_b [9.8334]
_cell_length_c [11.1698]
_cell_angle_alpha [77.7323]
_cell_angle_beta [89.6706]
_cell_angle_gamma [89.4958]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe2(P2O7)2]
_chemical_formula_sum '[Li12 Fe8 P16 O56]'
_cell_volume [1050.8030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0838 0.6657 0.4565 1
Li Li1 1 0.1075 0.6551 0.9648 1
Li Li2 1 0.2836 0.8870 0.4534 1
Li Li3 1 0.3903 0.1434 0.9584 1
Li Li4 1 0.3998 0.5925 0.9670 1
Li Li5 1 0.4268 0.1712 0.4567 1
Li Li6 1 0.5788 0.8347 0.5412 1
Li Li7 1 0.6129 0.4129 0.0284 1
Li Li8 1 0.7806 0.6140 0.5445 1
Li Li9 1 0.9077 0.9190 0.0255 1
Li Li10 1 0.9122 0.3448 0.0425 1
Li Li11 1 0.9188 0.3229 0.5507 1
Fe Fe12 1 0.0705 0.8052 0.6762 1
Fe Fe13 1 0.2099 0.2471 0.1768 1
Fe Fe14 1 0.2818 0.7520 0.1753 1
Fe Fe15 1 0.4223 0.3007 0.6725 1
Fe Fe16 1 0.5759 0.7001 0.3154 1
Fe Fe17 1 0.7194 0.2372 0.8268 1
Fe Fe18 1 0.7780 0.7484 0.8302 1
Fe Fe19 1 0.9230 0.1973 0.3317 1
P P20 1 0.0481 0.5150 0.2507 1
P P21 1 0.0745 0.9283 0.2439 1
P P22 1 0.1488 0.1242 0.5783 1
P P23 1 0.2055 0.3861 0.8853 1
P P24 1 0.2878 0.8841 0.8849 1
P P25 1 0.3510 0.6243 0.5820 1
P P26 1 0.4295 0.4366 0.2405 1
P P27 1 0.4521 0.0216 0.2428 1
P P28 1 0.5421 0.9822 0.7449 1
P P29 1 0.5743 0.5634 0.7549 1
P P30 1 0.6481 0.3780 0.4234 1
P P31 1 0.7122 0.1151 0.1200 1
P P32 1 0.7985 0.6196 0.1153 1
P P33 1 0.8519 0.8747 0.4204 1
P P34 1 0.9242 0.0688 0.7535 1
P P35 1 0.9508 0.4806 0.7568 1
O O36 1 0.0259 0.3633 0.2282 1
O O37 1 0.0556 0.2077 0.4788 1
O O38 1 0.0765 0.1236 0.7074 1
O O39 1 0.0795 0.0783 0.2688 1
O O40 1 0.0833 0.9136 0.1134 1
O O41 1 0.0837 0.5176 0.3801 1
O O42 1 0.0985 0.4066 0.7722 1
O O43 1 0.1392 0.2938 0.9991 1
O O44 1 0.1412 0.5934 0.1485 1
O O45 1 0.1627 0.9700 0.5669 1
O O46 1 0.1642 0.8198 0.8282 1
O O47 1 0.1803 0.8293 0.3223 1
O O48 1 0.2088 0.6918 0.5908 1
O O49 1 0.2359 0.5298 0.9052 1
O O50 1 0.2650 0.0236 0.9122 1
O O51 1 0.2902 0.1872 0.5879 1
O O52 1 0.3247 0.3295 0.3020 1
O O53 1 0.3281 0.3139 0.8346 1
O O54 1 0.3348 0.7699 0.9960 1
O O55 1 0.3422 0.4728 0.5727 1
O O56 1 0.3629 0.1044 0.1407 1
O O57 1 0.4021 0.8945 0.7790 1
O O58 1 0.4063 0.0259 0.3719 1
O O59 1 0.4163 0.5830 0.2744 1
O O60 1 0.4254 0.6265 0.7096 1
O O61 1 0.4350 0.7195 0.4811 1
O O62 1 0.4400 0.4447 0.1043 1
O O63 1 0.4681 0.8672 0.2281 1
O O64 1 0.5216 0.1314 0.7750 1
O O65 1 0.5550 0.2940 0.5220 1
O O66 1 0.5596 0.9884 0.6101 1
O O67 1 0.5780 0.3771 0.2940 1
O O68 1 0.5803 0.5705 0.8888 1
O O69 1 0.5815 0.4134 0.7311 1
O O70 1 0.5992 0.0945 0.2297 1
O O71 1 0.6498 0.2186 0.0073 1
O O72 1 0.6500 0.9055 0.8318 1
O O73 1 0.6587 0.5324 0.4330 1
O O74 1 0.6719 0.6797 0.1695 1
O O75 1 0.6787 0.6637 0.6800 1
O O76 1 0.7115 0.8056 0.4135 1
O O77 1 0.7486 0.9759 0.0975 1
O O78 1 0.7763 0.4814 0.0808 1
O O79 1 0.7909 0.3156 0.4136 1
O O80 1 0.8244 0.1773 0.6808 1
O O81 1 0.8273 0.1925 0.1743 1
O O82 1 0.8411 0.0262 0.4296 1
O O83 1 0.8589 0.3979 0.8565 1
O O84 1 0.8655 0.7246 0.0079 1
O O85 1 0.9012 0.5937 0.2302 1
O O86 1 0.9105 0.0694 0.8872 1
O O87 1 0.9117 0.4809 0.6257 1
O O88 1 0.9165 0.9209 0.7223 1
O O89 1 0.9265 0.8675 0.2941 1
O O90 1 0.9380 0.7813 0.5222 1
O O91 1 0.9665 0.6338 0.7782 1
] | 0.394 | 0.1748 |
MP | B3H7N | data_[B12H28N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7147]
_cell_length_b [5.0934]
_cell_length_c [10.1629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B3H7N]
_chemical_formula_sum '[B12 H28 N4]'
_cell_volume [488.4765]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1247 0.6981 0.2013 1
B B1 4 0.2929 0.0495 0.7651 1
B B2 4 0.3166 0.6943 0.3912 1
H H3 4 0.0340 0.5963 0.2199 1
H H4 4 0.0979 0.6330 0.6080 1
H H5 4 0.1746 0.5247 0.1413 1
H H6 4 0.2030 0.6478 0.8164 1
H H7 4 0.3426 0.1914 0.7082 1
H H8 4 0.3699 0.6786 0.2921 1
H H9 4 0.3967 0.6522 0.9814 1
N N10 4 0.2782 0.0810 0.9028 1
] | 1.466 | 0.3889 |
MP | La2WO6 | data_[La16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.8075]
_cell_length_b [16.7881]
_cell_length_c [11.2172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [La2WO6]
_chemical_formula_sum '[La16 W8 O48]'
_cell_volume [1093.6298]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0634 0.2333 0.1393 1
La La1 8 0.1003 0.0621 0.3617 1
W W2 8 0.1077 0.1204 0.8734 1
O O3 8 0.0801 0.0236 0.7885 1
O O4 8 0.0902 0.6085 0.4987 1
O O5 8 0.1303 0.5777 0.9531 1
O O6 8 0.1516 0.6655 0.7344 1
O O7 8 0.1699 0.2299 0.9279 1
O O8 8 0.1711 0.6481 0.2348 1
] | 3.226 | 0.5655 |
MP | Ba2ZnSe3 | data_[Ba8Zn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2512]
_cell_length_b [4.4719]
_cell_length_c [17.9152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2ZnSe3]
_chemical_formula_sum '[Ba8 Zn4 Se12]'
_cell_volume [741.1557]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0810 0.7500 0.2128 1
Ba Ba1 4 0.2495 0.7500 0.9569 1
Zn Zn2 4 0.1362 0.7500 0.6354 1
Se Se3 4 0.0046 0.2500 0.6012 1
Se Se4 4 0.1252 0.2500 0.0712 1
Se Se5 4 0.1823 0.7500 0.7729 1
] | 1.621 | 0.4098 |
MP | Na2ZrP2O11 | data_[Na4Zr2P4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3569]
_cell_length_b [8.9021]
_cell_length_c [10.9601]
_cell_angle_alpha [71.1457]
_cell_angle_beta [88.1289]
_cell_angle_gamma [88.8701]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2ZrP2O11]
_chemical_formula_sum '[Na4 Zr2 P4 O22]'
_cell_volume [494.3286]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5146 0.3359 0.8281 1
Na Na1 1 0.5252 0.6835 0.4102 1
Na Na2 1 0.9520 0.0519 0.6796 1
Na Na3 1 0.9871 0.9316 0.3412 1
Zr Zr4 1 0.0209 0.9995 0.0033 1
Zr Zr5 1 0.4758 0.4890 0.0847 1
P P6 1 0.5065 0.0617 0.1971 1
P P7 1 0.5239 0.8871 0.8555 1
P P8 1 0.9626 0.6171 0.2246 1
P P9 1 0.9954 0.4167 0.8902 1
O O10 1 0.0201 0.2169 0.2526 1
O O11 1 0.0858 0.2403 0.9079 1
O O12 1 0.1151 0.9178 0.5466 1
O O13 1 0.1627 0.7886 0.6487 1
O O14 1 0.2014 0.5187 0.2163 1
O O15 1 0.2197 0.4895 0.9375 1
O O16 1 0.2551 0.9625 0.8498 1
O O17 1 0.3032 0.9973 0.1287 1
O O18 1 0.3257 0.3863 0.5410 1
O O19 1 0.3820 0.7288 0.6496 1
O O20 1 0.4390 0.2387 0.1813 1
O O21 1 0.4879 0.2823 0.5840 1
O O22 1 0.5252 0.9550 0.3358 1
O O23 1 0.5260 0.7281 0.9669 1
O O24 1 0.6140 0.8793 0.7233 1
O O25 1 0.7098 0.0098 0.8800 1
O O26 1 0.7239 0.5240 0.2165 1
O O27 1 0.7592 0.4134 0.9787 1
O O28 1 0.7621 0.0616 0.1246 1
O O29 1 0.9258 0.4889 0.7503 1
O O30 1 0.9508 0.6643 0.3470 1
O O31 1 0.9724 0.7661 0.1007 1
] | 0.247 | 0.1261 |
MP | Mn4Zn3(NiO6)2 | data_[Mn16Zn12Ni8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4678]
_cell_length_b [8.5217]
_cell_length_c [13.2452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn4Zn3(NiO6)2]
_chemical_formula_sum '[Mn16 Zn12 Ni8 O48]'
_cell_volume [909.6266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1642 0.0038 0.8339 1
Mn Mn1 4 0.0000 0.5000 0.0000 1
Mn Mn2 4 0.2500 0.2500 0.5000 1
Zn Zn3 8 0.1617 0.1390 0.0839 1
Zn Zn4 4 0.0000 0.3656 0.2500 1
Ni Ni5 8 0.0845 0.2515 0.6677 1
O O6 8 0.0220 0.2732 0.5041 1
O O7 8 0.0739 0.0023 0.6773 1
O O8 8 0.1023 0.4980 0.6627 1
O O9 8 0.1556 0.2291 0.8284 1
O O10 8 0.1764 0.2282 0.3431 1
O O11 8 0.2409 0.0043 0.9875 1
] | 0.317 | 0.1505 |
MP | MnC4ClO4 | data_[Mn8C32Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7162]
_cell_length_b [11.9737]
_cell_length_c [13.0708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnC4ClO4]
_chemical_formula_sum '[Mn8 C32 Cl8 O32]'
_cell_volume [1432.6641]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1893 0.6264 0.2228 1
Mn Mn1 4 0.4056 0.1204 0.1750 1
C C2 4 0.0466 0.5391 0.2441 1
C C3 4 0.0515 0.7168 0.1297 1
C C4 4 0.1935 0.5350 0.1070 1
C C5 4 0.1947 0.7184 0.3419 1
C C6 4 0.2627 0.2073 0.1957 1
C C7 4 0.2680 0.0268 0.0852 1
C C8 4 0.4048 0.2091 0.0551 1
C C9 4 0.4129 0.0330 0.2970 1
Cl Cl10 4 0.3884 0.5142 0.3421 1
Cl Cl11 4 0.3948 0.7342 0.2069 1
O O12 4 0.0372 0.2275 0.9298 1
O O13 4 0.0449 0.5153 0.7430 1
O O14 4 0.1704 0.2390 0.7085 1
O O15 4 0.1799 0.5315 0.5291 1
O O16 4 0.1933 0.0221 0.5357 1
O O17 4 0.1964 0.7247 0.9135 1
O O18 4 0.4007 0.2363 0.4815 1
O O19 4 0.4150 0.5190 0.8717 1
] | 2.744 | 0.5272 |
MP | MgMn2O4 | data_[Mg4Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.2135]
_cell_length_b [8.9605]
_cell_length_c [10.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgMn2O4]
_chemical_formula_sum '[Mg4 Mn8 O16]'
_cell_volume [310.5378]
_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 0.0440 0.2149 0.6556 1
Mn Mn1 4 0.1697 0.0539 0.8892 1
Mn Mn2 4 0.4858 0.5826 0.1167 1
O O3 4 0.0604 0.5240 0.2216 1
O O4 4 0.2239 0.0950 0.0666 1
O O5 4 0.4866 0.1243 0.5581 1
O O6 4 0.4970 0.2146 0.8211 1
] | 0.844 | 0.285 |
MP | Cs2NiF6 | data_[Cs8Ni4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0501]
_cell_length_b [9.0501]
_cell_length_c [9.0501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NiF6]
_chemical_formula_sum '[Cs8 Ni4 F24]'
_cell_volume [741.2451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.1998 1
] | 2.436 | 0.4996 |
MP | Mg3Si2H4O9 | data_[Mg6Si4H8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [5.3714]
_cell_length_b [5.3714]
_cell_length_c [14.8071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Mg3Si2H4O9]
_chemical_formula_sum '[Mg6 Si4 H8 O18]'
_cell_volume [369.9776]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.3313 0.2224 1
Si Si1 4 0.3333 0.6667 0.0322 1
H H2 6 0.0000 0.3512 0.8539 1
H H3 2 0.0000 0.0000 0.0825 1
O O4 6 0.0000 0.3361 0.7885 1
O O5 6 0.0000 0.4882 0.9908 1
O O6 4 0.3333 0.6667 0.1409 1
O O7 2 0.0000 0.0000 0.1478 1
] | 4.25 | 0.6327 |
MP | Na6HfHS5O21 | data_[Na12Hf2H2S10O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
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]
_cell_length_a [8.7889]
_cell_length_b [11.0688]
_cell_length_c [10.8233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na6HfHS5O21]
_chemical_formula_sum '[Na12 Hf2 H2 S10 O42]'
_cell_volume [1045.9971]
_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 0.0383 0.4508 0.2424 1
Na Na1 2 0.0582 0.6743 0.4922 1
Na Na2 2 0.1376 0.5576 0.9271 1
Na Na3 2 0.3268 0.1602 0.7127 1
Na Na4 2 0.4103 0.4968 0.4684 1
Na Na5 2 0.4761 0.3215 0.9486 1
Hf Hf6 2 0.2282 0.9856 0.2691 1
H H7 2 0.4716 0.4403 0.7140 1
S S8 2 0.1606 0.4199 0.6899 1
S S9 2 0.2126 0.9301 0.5863 1
S S10 2 0.2471 0.0501 0.0068 1
S S11 2 0.2595 0.6817 0.2181 1
S S12 2 0.2999 0.2248 0.3739 1
O O13 2 0.0257 0.4747 0.7456 1
O O14 2 0.1121 0.0320 0.6161 1
O O15 2 0.1246 0.2966 0.6458 1
O O16 2 0.1310 0.0798 0.0985 1
O O17 2 0.1554 0.1485 0.3706 1
O O18 2 0.1609 0.8182 0.6433 1
O O19 2 0.1671 0.6016 0.1285 1
O O20 2 0.1766 0.9725 0.9073 1
O O21 2 0.1882 0.8072 0.2050 1
O O22 2 0.1960 0.9108 0.4469 1
O O23 2 0.2003 0.4997 0.5893 1
O O24 2 0.2515 0.6374 0.3457 1
O O25 2 0.2641 0.3472 0.3265 1
O O26 2 0.2890 0.4182 0.7949 1
O O27 2 0.3114 0.1609 0.9601 1
O O28 2 0.3649 0.9810 0.0932 1
O O29 2 0.3733 0.9606 0.6310 1
O O30 2 0.3854 0.1554 0.2816 1
O O31 2 0.3870 0.2253 0.4970 1
O O32 2 0.4189 0.6899 0.1868 1
O O33 2 0.4463 0.9394 0.3409 1
] | 0.009 | 0.0097 |
MP | Bi2Te2W3O16 | data_[Bi8Te8W12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
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 [21.7892]
_cell_length_b [5.6172]
_cell_length_c [13.0863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi2Te2W3O16]
_chemical_formula_sum '[Bi8 Te8 W12 O64]'
_cell_volume [1325.2356]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.2228 0.3322 0.3433 1
Te Te1 8 0.0955 0.1953 0.6561 1
W W2 8 0.1260 0.3639 0.9624 1
W W3 4 0.0000 0.1291 0.2500 1
O O4 8 0.0416 0.1527 0.8765 1
O O5 8 0.0480 0.3479 0.3758 1
O O6 8 0.0861 0.0863 0.2402 1
O O7 8 0.1210 0.3880 0.7953 1
O O8 8 0.1258 0.5567 0.5999 1
O O9 8 0.1941 0.1280 0.0297 1
O O10 8 0.1943 0.1015 0.7219 1
O O11 8 0.1966 0.3860 0.4923 1
] | 3.074 | 0.554 |
MP | SnTe | data_[Sn4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2223]
_cell_length_b [7.2223]
_cell_length_c [7.2223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SnTe]
_chemical_formula_sum '[Sn4 Te4]'
_cell_volume [376.7256]
_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 0.0000 0.0000 1
Te Te1 4 0.2500 0.2500 0.2500 1
] | 0.077 | 0.0527 |
MP | Li4Ti3Mn3(CuO8)2 | data_[Li8Ti6Mn6Cu4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2299]
_cell_length_b [5.8267]
_cell_length_c [9.7063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Mn3(CuO8)2]
_chemical_formula_sum '[Li8 Ti6 Mn6 Cu4 O32]'
_cell_volume [578.5629]
_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 0.0007 0.0000 0.4983 1
Li Li1 2 0.1760 0.5000 0.8906 1
Li Li2 2 0.3303 0.0000 0.3938 1
Li Li3 2 0.4876 0.5000 0.9960 1
Ti Ti4 4 0.0735 0.2548 0.2132 1
Ti Ti5 2 0.1790 0.0000 0.7131 1
Mn Mn6 4 0.4254 0.2463 0.7147 1
Mn Mn7 2 0.3223 0.5000 0.2166 1
Cu Cu8 2 0.1687 0.5000 0.4912 1
Cu Cu9 2 0.3319 0.0000 0.9901 1
O O10 4 0.0879 0.2393 0.6038 1
O O11 4 0.2334 0.2806 0.3364 1
O O12 4 0.2700 0.2202 0.8348 1
O O13 4 0.4100 0.2621 0.1048 1
O O14 2 0.0044 0.5000 0.3203 1
O O15 2 0.0080 0.0000 0.8123 1
O O16 2 0.1472 0.0000 0.1089 1
O O17 2 0.1634 0.5000 0.1056 1
O O18 2 0.3433 0.0000 0.6069 1
O O19 2 0.3506 0.5000 0.6137 1
O O20 2 0.4862 0.5000 0.3148 1
O O21 2 0.4967 0.0000 0.8229 1
] | 0.105 | 0.0668 |
MP | Mg3Fe2(Si2O7)2 | data_[Mg12Fe8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8550]
_cell_length_b [7.6536]
_cell_length_c [10.0045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Fe2(Si2O7)2]
_chemical_formula_sum '[Mg12 Fe8 Si16 O56]'
_cell_volume [1071.6956]
_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 8 0.1686 0.0997 0.3895 1
Mg Mg1 4 0.0000 0.3945 0.2500 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.0000 0.2014 0.7500 1
Si Si4 8 0.1171 0.3650 0.1005 1
Si Si5 8 0.1842 0.7290 0.2062 1
O O6 8 0.0467 0.4106 0.9106 1
O O7 8 0.0678 0.2374 0.1705 1
O O8 8 0.0774 0.0341 0.9194 1
O O9 8 0.1063 0.8669 0.1962 1
O O10 8 0.1520 0.4668 0.7253 1
O O11 8 0.2013 0.2808 0.5615 1
O O12 8 0.2147 0.7190 0.6268 1
] | 2.059 | 0.4616 |
MP | Bi3O4F | data_[Bi12O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4700]
_cell_length_b [3.5401]
_cell_length_c [10.0309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi3O4F]
_chemical_formula_sum '[Bi12 O16 F4]'
_cell_volume [567.5752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0859 0.0000 0.9416 1
Bi Bi1 4 0.1470 0.0000 0.4143 1
Bi Bi2 4 0.1977 0.5000 0.7573 1
O O3 4 0.1156 0.0000 0.7543 1
O O4 4 0.1173 0.5000 0.5237 1
O O5 4 0.1705 0.5000 0.0040 1
O O6 4 0.2435 0.5000 0.3769 1
F F7 4 0.0250 0.5000 0.1794 1
] | 2.173 | 0.4736 |
MP | In2Ge2O7 | data_[In16Ge16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.8904]
_cell_length_b [9.8904]
_cell_length_c [9.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [In2Ge2O7]
_chemical_formula_sum '[In16 Ge16 O56]'
_cell_volume [967.4650]
_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
[
In In0 16 0.1250 0.1250 0.6250 1
Ge Ge1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2038 1
O O3 8 0.0000 0.0000 0.5000 1
] | 1.049 | 0.3236 |
MP | Er(BiO2)3 | data_[Er6Bi18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1441]
_cell_length_b [10.1441]
_cell_length_c [11.4567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er(BiO2)3]
_chemical_formula_sum '[Er6 Bi18 O36]'
_cell_volume [1020.9764]
_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
[
Er Er0 3 0.0000 0.0000 0.0000 1
Er Er1 3 0.0000 0.0000 0.5000 1
Bi Bi2 18 0.0406 0.2624 0.7090 1
O O3 18 0.0283 0.1824 0.3732 1
O O4 18 0.0295 0.2041 0.8965 1
] | 2.136 | 0.4698 |
MP | Ba4GeN4 | data_[Ba8Ge2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0387]
_cell_length_b [7.0526]
_cell_length_c [9.2174]
_cell_angle_alpha [83.3642]
_cell_angle_beta [73.9951]
_cell_angle_gamma [63.0729]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba4GeN4]
_chemical_formula_sum '[Ba8 Ge2 N8]'
_cell_volume [392.1222]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0255 0.7268 0.0561 1
Ba Ba1 2 0.1119 0.8278 0.6335 1
Ba Ba2 2 0.2676 0.2928 0.5441 1
Ba Ba3 2 0.4251 0.2325 0.1294 1
Ge Ge4 2 0.3635 0.7653 0.2461 1
N N5 2 0.1512 0.6589 0.3485 1
N N6 2 0.2288 0.9624 0.0910 1
N N7 2 0.3403 0.4471 0.8370 1
N N8 2 0.3424 0.9695 0.3827 1
] | 1.022 | 0.3188 |
MP | Nd2ZnSb3 | data_[Nd2Zn1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.6298]
_cell_length_b [9.6298]
_cell_length_c [41.0548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd2ZnSb3]
_chemical_formula_sum '[Nd2 Zn1 Sb3]'
_cell_volume [3807.1412]
_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
[
Nd Nd0 2 0.5000 0.5000 0.2430 1
Zn Zn1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3088 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.088 | 0.0584 |
MP | Li3GaF6 | data_[Li36Ga12F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6112]
_cell_length_b [8.7167]
_cell_length_c [10.1859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3GaF6]
_chemical_formula_sum '[Li36 Ga12 F72]'
_cell_volume [1292.5574]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0227 0.3484 0.5383 1
Li Li1 8 0.1399 0.1473 0.7702 1
Li Li2 8 0.1682 0.2910 0.0524 1
Li Li3 8 0.2029 0.1415 0.4312 1
Li Li4 4 0.0000 0.1882 0.2500 1
Ga Ga5 8 0.1622 0.4969 0.2963 1
Ga Ga6 4 0.0000 0.0000 0.0000 1
F F7 8 0.0709 0.0053 0.1647 1
F F8 8 0.0733 0.1634 0.4344 1
F F9 8 0.0760 0.1629 0.9381 1
F F10 8 0.0785 0.4927 0.9320 1
F F11 8 0.0947 0.3402 0.1981 1
F F12 8 0.1019 0.3425 0.6945 1
F F13 8 0.2299 0.3409 0.8898 1
F F14 8 0.2376 0.3467 0.3939 1
F F15 8 0.2478 0.0215 0.8352 1
] | 6.364 | 0.734 |
MP | LiCdBO3 | data_[Li3Cd3B3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.4339]
_cell_length_b [8.4339]
_cell_length_c [3.3159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [LiCdBO3]
_chemical_formula_sum '[Li3 Cd3 B3 O9]'
_cell_volume [204.2658]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.2910 0.0081 0.5000 1
Cd Cd1 3 0.0049 0.6355 0.0000 1
B B2 1 0.0000 0.0000 0.0000 1
B B3 1 0.3333 0.6667 0.5000 1
B B4 1 0.6667 0.3333 0.5000 1
O O5 3 0.1877 0.0632 0.0000 1
O O6 3 0.2268 0.7504 0.5000 1
O O7 3 0.5613 0.1434 0.5000 1
] | 2.116 | 0.4677 |
MP | Cs6Bi4O9 | data_[Cs12Bi8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3521]
_cell_length_b [10.1976]
_cell_length_c [12.4882]
_cell_angle_alpha [104.0430]
_cell_angle_beta [93.6897]
_cell_angle_gamma [92.2421]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs6Bi4O9]
_chemical_formula_sum '[Cs12 Bi8 O18]'
_cell_volume [1028.0591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0653 0.7506 0.2502 1
Cs Cs1 2 0.1177 0.9609 0.8632 1
Cs Cs2 2 0.1474 0.1488 0.4468 1
Cs Cs3 2 0.3777 0.6363 0.9428 1
Cs Cs4 2 0.3809 0.4495 0.3613 1
Cs Cs5 2 0.4409 0.2373 0.7409 1
Bi Bi6 2 0.1140 0.5440 0.6296 1
Bi Bi7 2 0.1402 0.3563 0.0719 1
Bi Bi8 2 0.3357 0.8355 0.5874 1
Bi Bi9 2 0.3856 0.0682 0.1478 1
O O10 2 0.1034 0.6213 0.4856 1
O O11 2 0.1870 0.9926 0.6308 1
O O12 2 0.2092 0.2192 0.1769 1
O O13 2 0.2315 0.8993 0.1033 1
O O14 2 0.2561 0.2773 0.9314 1
O O15 2 0.2883 0.4055 0.6000 1
O O16 2 0.2912 0.5250 0.1440 1
O O17 2 0.2917 0.7272 0.7087 1
O O18 2 0.4396 0.0638 0.3164 1
] | 2.375 | 0.4938 |
MP | Li2AlNiO4 | data_[Li8Al4Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.4623]
_cell_length_b [7.5081]
_cell_length_c [6.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2AlNiO4]
_chemical_formula_sum '[Li8 Al4 Ni4 O16]'
_cell_volume [357.3522]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1827 0.2500 1
Li Li1 4 0.1864 0.5000 0.5000 1
Al Al2 4 0.1765 0.5000 0.0000 1
Ni Ni3 4 0.0000 0.1765 0.7500 1
O O4 8 0.0223 0.3177 0.9857 1
O O5 8 0.1892 0.0130 0.7286 1
] | 1.876 | 0.4411 |
MP | CuH3NCl | data_[Cu8H24N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [8.3560]
_cell_length_b [8.3560]
_cell_length_c [8.3560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [CuH3NCl]
_chemical_formula_sum '[Cu8 H24 N8 Cl8]'
_cell_volume [583.4379]
_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
[
Cu Cu0 8 0.1187 0.3813 0.6187 1
H H1 24 0.0541 0.4101 0.0822 1
N N2 8 0.0131 0.0131 0.0131 1
Cl Cl3 8 0.2348 0.2348 0.2348 1
] | 2.126 | 0.4687 |
MP | Si7PbN10 | data_[Si14Pb2N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.9193]
_cell_length_b [6.7751]
_cell_length_c [9.7315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Si7PbN10]
_chemical_formula_sum '[Si14 Pb2 N20]'
_cell_volume [438.9566]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.1094 0.3980 0.0789 1
Si Si1 2 0.2970 0.3811 0.3874 1
Si Si2 2 0.3589 0.0254 0.0198 1
Si Si3 2 0.4847 0.3710 0.6914 1
Si Si4 2 0.5386 0.0249 0.3294 1
Si Si5 2 0.6650 0.3708 0.9946 1
Si Si6 2 0.8508 0.3746 0.3110 1
Pb Pb7 2 0.9323 0.0571 0.5996 1
N N8 2 0.0784 0.4215 0.4412 1
N N9 2 0.1618 0.1662 0.0298 1
N N10 2 0.2864 0.4989 0.2280 1
N N11 2 0.3277 0.1318 0.3717 1
N N12 2 0.4507 0.1166 0.6749 1
N N13 2 0.4940 0.4654 0.5281 1
N N14 2 0.5690 0.1352 0.9777 1
N N15 2 0.7004 0.4229 0.8273 1
N N16 2 0.7521 0.1551 0.3444 1
N N17 2 0.8853 0.3818 0.1342 1
] | 2.781 | 0.5303 |
MP | K2LiCrF6 | data_[K8Li4Cr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1164]
_cell_length_b [8.1164]
_cell_length_c [8.1164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiCrF6]
_chemical_formula_sum '[K8 Li4 Cr4 F24]'
_cell_volume [534.6811]
_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
Li Li1 4 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2409 1
] | 4.164 | 0.6276 |
MP | K2Cr3O10 | data_[K8Cr12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6558]
_cell_length_b [18.2481]
_cell_length_c [9.8386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Cr3O10]
_chemical_formula_sum '[K8 Cr12 O40]'
_cell_volume [1054.0983]
_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 0.0901 0.1963 0.5639 1
K K1 4 0.4948 0.0907 0.1284 1
Cr Cr2 4 0.0811 0.5035 0.8431 1
Cr Cr3 4 0.2547 0.5908 0.6684 1
Cr Cr4 4 0.4192 0.7205 0.9624 1
O O5 4 0.0088 0.5793 0.1710 1
O O6 4 0.0254 0.6375 0.5321 1
O O7 4 0.1255 0.0630 0.7471 1
O O8 4 0.1872 0.7356 0.3101 1
O O9 4 0.1925 0.5103 0.7239 1
O O10 4 0.2866 0.5247 0.0481 1
O O11 4 0.3594 0.2261 0.9451 1
O O12 4 0.3642 0.5688 0.5786 1
O O13 4 0.4036 0.6901 0.1103 1
O O14 4 0.4485 0.6452 0.8553 1
] | 2.01 | 0.4563 |
MP | LiTaN2 | data_[Li8Ta8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.1873]
_cell_length_b [18.6361]
_cell_length_c [4.2030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiTaN2]
_chemical_formula_sum '[Li8 Ta8 N16]'
_cell_volume [327.9784]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0022 0.6871 0.2462 1
Li Li1 4 0.4991 0.0627 0.2515 1
Ta Ta2 4 0.0097 0.5624 0.7590 1
Ta Ta3 4 0.4935 0.1875 0.7701 1
N N4 4 0.0001 0.6757 0.7500 1
N N5 4 0.0003 0.0507 0.2532 1
N N6 4 0.4989 0.1993 0.2498 1
N N7 4 0.4991 0.5743 0.7454 1
] | 0.389 | 0.1733 |
MP | LiVFeP2(HO5)2 | data_[Li3V3Fe3P6H6O30]
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
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2102]
_cell_length_b [7.3637]
_cell_length_c [14.5061]
_cell_angle_alpha [91.9234]
_cell_angle_beta [94.1459]
_cell_angle_gamma [105.4538]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVFeP2(HO5)2]
_chemical_formula_sum '[Li3 V3 Fe3 P6 H6 O30]'
_cell_volume [534.2121]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2587 0.0367 0.1874 1
Li Li1 1 0.4076 0.6305 0.4785 1
Li Li2 1 0.7406 0.9645 0.8129 1
V V3 1 0.0035 0.0061 0.4992 1
V V4 1 0.3374 0.3384 0.8337 1
V V5 1 0.6619 0.6600 0.1665 1
Fe Fe6 1 0.3331 0.3332 0.3333 1
Fe Fe7 1 0.6659 0.6625 0.6664 1
Fe Fe8 1 0.9992 0.9995 0.9998 1
P P9 1 0.0735 0.3990 0.6239 1
P P10 1 0.2572 0.9385 0.7085 1
P P11 1 0.4053 0.7328 0.9574 1
P P12 1 0.5935 0.2660 0.0427 1
P P13 1 0.7437 0.0666 0.2918 1
P P14 1 0.9222 0.5999 0.3745 1
H H15 1 0.0973 0.7447 0.0961 1
H H16 1 0.2171 0.5643 0.2314 1
H H17 1 0.4488 0.1024 0.4353 1
H H18 1 0.5680 0.9204 0.5696 1
H H19 1 0.7813 0.4271 0.7703 1
H H20 1 0.9009 0.2552 0.9038 1
O O21 1 0.0179 0.1734 0.8895 1
O O22 1 0.0331 0.1445 0.2654 1
O O23 1 0.0663 0.7784 0.4382 1
O O24 1 0.0828 0.3500 0.7280 1
O O25 1 0.0964 0.4629 0.3918 1
O O26 1 0.2328 0.8688 0.9420 1
O O27 1 0.2597 0.9842 0.6037 1
O O28 1 0.2700 0.5464 0.8984 1
O O29 1 0.2975 0.1595 0.4354 1
O O30 1 0.3118 0.1815 0.0733 1
O O31 1 0.3541 0.4848 0.5926 1
O O32 1 0.3682 0.5070 0.2309 1
O O33 1 0.4063 0.1158 0.7715 1
O O34 1 0.4129 0.6861 0.0622 1
O O35 1 0.4281 0.7991 0.7255 1
O O36 1 0.5705 0.2042 0.2749 1
O O37 1 0.5856 0.3125 0.9382 1
O O38 1 0.5995 0.8883 0.2284 1
O O39 1 0.6333 0.5218 0.4013 1
O O40 1 0.6339 0.4879 0.7726 1
O O41 1 0.6863 0.8393 0.5556 1
O O42 1 0.6872 0.8176 0.9269 1
O O43 1 0.7290 0.4532 0.1016 1
O O44 1 0.7419 0.0153 0.3957 1
O O45 1 0.7672 0.1310 0.0582 1
O O46 1 0.9028 0.5365 0.6096 1
O O47 1 0.9239 0.6513 0.2708 1
O O48 1 0.9364 0.2130 0.5646 1
O O49 1 0.9689 0.8641 0.7346 1
O O50 1 0.9795 0.8257 0.1105 1
] | 1.538 | 0.3988 |
MP | K2SbF5 | data_[K44Sb22F110]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [17.4721]
_cell_length_b [6.6187]
_cell_length_c [29.0532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2SbF5]
_chemical_formula_sum '[K44 Sb22 F110]'
_cell_volume [3299.0992]
_cell_formula_units_Z [22]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0103 0.2705 0.4666 1
K K1 2 0.0449 0.2452 0.8859 1
K K2 2 0.0471 0.7727 0.3868 1
K K3 2 0.0791 0.7510 0.8081 1
K K4 2 0.1027 0.2500 0.7376 1
K K5 2 0.1350 0.2723 0.1587 1
K K6 2 0.1358 0.7457 0.6587 1
K K7 2 0.1712 0.7682 0.0787 1
K K8 2 0.1917 0.2688 0.0116 1
K K9 2 0.2256 0.2461 0.4308 1
K K10 2 0.2298 0.7696 0.9326 1
K K11 2 0.2616 0.7547 0.3530 1
K K12 2 0.2834 0.2529 0.2838 1
K K13 2 0.3176 0.2694 0.7041 1
K K14 2 0.3178 0.7501 0.2043 1
K K15 2 0.3526 0.7623 0.6242 1
K K16 2 0.3737 0.2639 0.5566 1
K K17 2 0.4067 0.2506 0.9766 1
K K18 2 0.4121 0.7608 0.4779 1
K K19 2 0.4437 0.7591 0.8983 1
K K20 2 0.4656 0.2567 0.8292 1
K K21 2 0.4996 0.2603 0.2505 1
Sb Sb22 2 0.0161 0.7421 0.9579 1
Sb Sb23 2 0.0740 0.2618 0.3150 1
Sb Sb24 2 0.1073 0.7630 0.2296 1
Sb Sb25 2 0.1657 0.2431 0.5875 1
Sb Sb26 2 0.1980 0.7430 0.5031 1
Sb Sb27 2 0.2558 0.2601 0.8610 1
Sb Sb28 2 0.2888 0.7593 0.7746 1
Sb Sb29 2 0.3479 0.2467 0.1332 1
Sb Sb30 2 0.3804 0.7474 0.0486 1
Sb Sb31 2 0.4374 0.2542 0.4063 1
Sb Sb32 2 0.4702 0.7529 0.3212 1
F F33 2 0.0144 0.5360 0.6946 1
F F34 2 0.0157 0.9759 0.6885 1
F F35 2 0.0232 0.5409 0.2018 1
F F36 2 0.0278 0.9759 0.1941 1
F F37 2 0.0343 0.8058 0.8938 1
F F38 2 0.0540 0.2338 0.3800 1
F F39 2 0.0572 0.0244 0.0803 1
F F40 2 0.0740 0.0391 0.5881 1
F F41 2 0.0775 0.4507 0.0658 1
F F42 2 0.0781 0.4719 0.5733 1
F F43 2 0.1062 0.9639 0.9735 1
F F44 2 0.1062 0.5351 0.9560 1
F F45 2 0.1075 0.9585 0.4793 1
F F46 2 0.1223 0.5297 0.4651 1
F F47 2 0.1291 0.7306 0.1652 1
F F48 2 0.1474 0.3012 0.6518 1
F F49 2 0.1520 0.4819 0.3486 1
F F50 2 0.1610 0.0473 0.3437 1
F F51 2 0.1636 0.4691 0.8550 1
F F52 2 0.1694 0.0302 0.8524 1
F F53 2 0.1951 0.9828 0.2326 1
F F54 2 0.1977 0.5434 0.2413 1
F F55 2 0.2051 0.9654 0.7398 1
F F56 2 0.2093 0.5298 0.7455 1
F F57 2 0.2166 0.8013 0.4389 1
F F58 2 0.2344 0.2398 0.9258 1
F F59 2 0.2378 0.0202 0.6247 1
F F60 2 0.2543 0.0442 0.1306 1
F F61 2 0.2606 0.4458 0.6122 1
F F62 2 0.2630 0.4818 0.1221 1
F F63 2 0.2862 0.5294 0.5014 1
F F64 2 0.2903 0.9585 0.5185 1
F F65 2 0.2948 0.9708 0.0226 1
F F66 2 0.3004 0.5373 0.0123 1
F F67 2 0.3112 0.7394 0.7097 1
F F68 2 0.3287 0.2869 0.1980 1
F F69 2 0.3323 0.4851 0.8942 1
F F70 2 0.3426 0.0491 0.8911 1
F F71 2 0.3438 0.4620 0.3969 1
F F72 2 0.3523 0.0243 0.4020 1
F F73 2 0.3743 0.9872 0.7783 1
F F74 2 0.3807 0.9535 0.2899 1
F F75 2 0.3813 0.5459 0.7852 1
F F76 2 0.3956 0.5198 0.2897 1
F F77 2 0.3999 0.7871 0.9839 1
F F78 2 0.4166 0.2600 0.4714 1
F F79 2 0.4196 0.0168 0.1682 1
F F80 2 0.4359 0.0466 0.6716 1
F F81 2 0.4421 0.4452 0.1606 1
F F82 2 0.4456 0.4872 0.6720 1
F F83 2 0.4665 0.5252 0.0486 1
F F84 2 0.4740 0.9581 0.0619 1
F F85 2 0.4779 0.5454 0.5606 1
F F86 2 0.4833 0.9822 0.5636 1
F F87 2 0.4912 0.7610 0.2562 1
] | 4.737 | 0.6596 |
MP | Li17V16O32 | data_[Li34V32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.0299]
_cell_length_b [12.0466]
_cell_length_c [10.3993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li17V16O32]
_chemical_formula_sum '[Li34 V32 O64]'
_cell_volume [1233.2020]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0063 0.2459 0.0047 1
Li Li1 4 0.2450 0.3710 0.2462 1
Li Li2 4 0.2476 0.2542 0.0062 1
Li Li3 4 0.2488 0.1266 0.2432 1
Li Li4 4 0.2499 0.3811 0.7483 1
Li Li5 4 0.2654 0.1569 0.7857 1
Li Li6 2 0.0051 0.5000 0.5004 1
Li Li7 2 0.1867 0.0000 0.6249 1
Li Li8 2 0.2476 0.5000 0.5041 1
Li Li9 2 0.2660 0.0000 0.4644 1
Li Li10 2 0.4499 0.5000 0.4676 1
V V11 4 0.0005 0.2484 0.5015 1
V V12 4 0.0013 0.3751 0.2523 1
V V13 4 0.2474 0.2479 0.4983 1
V V14 4 0.4983 0.1243 0.7497 1
V V15 4 0.4994 0.3739 0.7531 1
V V16 4 0.4996 0.3753 0.2491 1
V V17 2 0.2494 0.5000 0.9991 1
V V18 2 0.2511 0.0000 0.9996 1
V V19 2 0.4970 0.5000 0.9937 1
V V20 2 0.4983 0.0000 0.0001 1
O O21 4 0.1139 0.2509 0.7470 1
O O22 4 0.1188 0.3658 0.4937 1
O O23 4 0.1196 0.1319 0.4947 1
O O24 4 0.1199 0.3851 0.9963 1
O O25 4 0.1228 0.2490 0.2583 1
O O26 4 0.1257 0.1189 0.9913 1
O O27 4 0.3731 0.3792 0.0067 1
O O28 4 0.3739 0.2462 0.7396 1
O O29 4 0.3758 0.3663 0.5067 1
O O30 4 0.3805 0.1329 0.5082 1
O O31 4 0.3817 0.1189 0.0084 1
O O32 4 0.3858 0.2501 0.2545 1
O O33 2 0.1129 0.0000 0.2443 1
O O34 2 0.1132 0.5000 0.2480 1
O O35 2 0.1199 0.5000 0.7554 1
O O36 2 0.1275 0.0000 0.7602 1
O O37 2 0.3750 0.5000 0.2415 1
O O38 2 0.3759 0.0000 0.2412 1
O O39 2 0.3818 0.5000 0.7454 1
O O40 2 0.3831 0.0000 0.7527 1
] | 0.647 | 0.2421 |
MP | Dy6Al43Mo4 | data_[Dy12Al86Mo8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [11.0620]
_cell_length_b [11.0620]
_cell_length_c [17.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Dy6Al43Mo4]
_chemical_formula_sum '[Dy12 Al86 Mo8]'
_cell_volume [1865.3352]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 12 0.0000 0.4690 0.0952 1
Al Al1 24 0.1582 0.3945 0.6636 1
Al Al2 12 0.0000 0.1590 0.1149 1
Al Al3 12 0.0000 0.2540 0.5306 1
Al Al4 12 0.1474 0.5514 0.2500 1
Al Al5 12 0.2471 0.4943 0.0000 1
Al Al6 8 0.3333 0.6667 0.3738 1
Al Al7 6 0.0000 0.1471 0.7500 1
Mo Mo8 6 0.0000 0.2706 0.2500 1
Mo Mo9 2 0.0000 0.0000 0.0000 1
] | 0.038 | 0.0304 |
MP | SnI2 | data_[Sn2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.6307]
_cell_length_b [7.6307]
_cell_length_c [4.6958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [SnI2]
_chemical_formula_sum '[Sn2 I4]'
_cell_volume [273.4232]
_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
I I1 4 0.2015 0.7985 0.5000 1
] | 1.2 | 0.3491 |
MP | BSbO3 | data_[B2Sb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8460]
_cell_length_b [6.0472]
_cell_length_c [6.2209]
_cell_angle_alpha [80.9747]
_cell_angle_beta [68.5626]
_cell_angle_gamma [66.6067]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BSbO3]
_chemical_formula_sum '[B2 Sb2 O6]'
_cell_volume [155.7273]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.2706 0.9364 0.7077 1
Sb Sb1 2 0.4506 0.7447 0.2341 1
O O2 2 0.0025 0.8588 0.2321 1
O O3 2 0.3165 0.7488 0.5824 1
O O4 2 0.4804 0.0748 0.2215 1
] | 3.762 | 0.6027 |
MP | Mn2CrO4 | data_[Mn8Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0511]
_cell_length_b [6.0782]
_cell_length_c [10.5104]
_cell_angle_alpha [75.5454]
_cell_angle_beta [74.5910]
_cell_angle_gamma [61.3820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2CrO4]
_chemical_formula_sum '[Mn8 Cr4 O16]'
_cell_volume [323.7058]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0701 0.0560 0.3119 1
Mn Mn1 2 0.2386 0.2615 0.7497 1
Mn Mn2 2 0.4353 0.4380 0.1882 1
Mn Mn3 1 0.5000 0.0000 0.0000 1
Mn Mn4 1 0.5000 0.0000 0.5000 1
Cr Cr5 1 0.0000 0.0000 0.0000 1
Cr Cr6 1 0.0000 0.5000 0.0000 1
Cr Cr7 1 0.0000 0.5000 0.5000 1
Cr Cr8 1 0.5000 0.5000 0.5000 1
O O9 2 0.0924 0.6554 0.1160 1
O O10 2 0.1205 0.1666 0.6261 1
O O11 2 0.1343 0.1418 0.1037 1
O O12 2 0.1453 0.6126 0.6091 1
O O13 2 0.3411 0.3730 0.8737 1
O O14 2 0.3583 0.8959 0.8911 1
O O15 2 0.3657 0.3578 0.3964 1
O O16 2 0.4171 0.8468 0.3831 1
] | 0.348 | 0.1605 |
MP | KAlN4 | data_[K4Al4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.4465]
_cell_length_b [9.7465]
_cell_length_c [9.6924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [KAlN4]
_chemical_formula_sum '[K4 Al4 N16]'
_cell_volume [514.5140]
_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 0.2198 0.7500 1
Al Al1 4 0.0450 0.5000 0.0000 1
N N2 8 0.1566 0.3401 0.4762 1
N N3 8 0.2458 0.4792 0.8385 1
] | 0.09 | 0.0594 |
MP | BaSrHg2 | data_[Ba2Sr2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.2019]
_cell_length_b [14.5810]
_cell_length_c [17.6278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSrHg2]
_chemical_formula_sum '[Ba2 Sr2 Hg4]'
_cell_volume [3393.3071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0000 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.2452 0.0000 1
] | 0.014 | 0.0138 |
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