Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Rb2NaInF6 | data_[Rb8Na4In4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8606]
_cell_length_b [8.8606]
_cell_length_c [8.8606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaInF6]
_chemical_formula_sum '[Rb8 Na4 In4 F24]'
_cell_volume [695.6482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2383 1
] | 5.247 | 0.0 | 0.6852 | 0.0 |
MP | P4Os | data_[P8Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7241]
_cell_length_b [4.7105]
_cell_length_c [7.1537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4Os]
_chemical_formula_sum '[P8 Os2]'
_cell_volume [156.9448]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2158 0.1903 0.7486 1
P P1 4 0.3774 0.6520 0.0888 1
Os Os2 2 0.0000 0.0000 0.0000 1
] | 0.672 | 0.017 | 0.2479 | 0.0232 |
MP | Ca3(GeAs2)2 | data_[Ca12Ge8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3533]
_cell_length_b [18.1021]
_cell_length_c [7.3278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3(GeAs2)2]
_chemical_formula_sum '[Ca12 Ge8 As16]'
_cell_volume [906.1232]
_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 0.2166 0.6833 0.0134 1
Ca Ca1 4 0.2556 0.5573 0.5120 1
Ca Ca2 4 0.2637 0.0630 0.5017 1
Ge Ge3 4 0.2093 0.1268 0.0306 1
Ge Ge4 4 0.3197 0.2413 0.9204 1
As As5 4 0.0011 0.0588 0.7423 1
As As6 4 0.0271 0.1863 0.2222 1
As As7 4 0.4813 0.6948 0.7671 1
As As8 4 0.4917 0.5657 0.2510 1
] | 0.728 | 0.0 | 0.2605 | 0.0 |
MP | Ni4Mo4O19 | data_[Ni4Mo4O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8296]
_cell_length_b [6.9703]
_cell_length_c [9.4203]
_cell_angle_alpha [76.5223]
_cell_angle_beta [83.4748]
_cell_angle_gamma [74.7289]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ni4Mo4O19]
_chemical_formula_sum '[Ni4 Mo4 O19]'
_cell_volume [420.0485]
_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
[
Ni Ni0 1 0.1668 0.6458 0.6992 1
Ni Ni1 1 0.1922 0.8303 0.9710 1
Ni Ni2 1 0.8081 0.1695 0.0292 1
Ni Ni3 1 0.8340 0.3547 0.3008 1
Mo Mo4 1 0.0009 0.1967 0.6825 1
Mo Mo5 1 0.2463 0.2954 0.0551 1
Mo Mo6 1 0.7538 0.7045 0.9450 1
Mo Mo7 1 0.9987 0.8038 0.3173 1
O O8 1 0.0912 0.7755 0.4913 1
O O9 1 0.1281 0.1305 0.9865 1
O O10 1 0.1431 0.9283 0.7478 1
O O11 1 0.1458 0.3104 0.2346 1
O O12 1 0.1618 0.3644 0.6725 1
O O13 1 0.2014 0.5484 0.9308 1
O O14 1 0.2126 0.7427 0.1936 1
O O15 1 0.4433 0.6006 0.6437 1
O O16 1 0.4908 0.8084 0.9353 1
O O17 1 0.5069 0.0024 0.5341 1
O O18 1 0.5092 0.1918 0.0646 1
O O19 1 0.5574 0.4004 0.3562 1
O O20 1 0.7872 0.2573 0.8062 1
O O21 1 0.7984 0.4517 0.0693 1
O O22 1 0.8382 0.6357 0.3277 1
O O23 1 0.8539 0.6900 0.7652 1
O O24 1 0.8571 0.0717 0.2522 1
O O25 1 0.8719 0.8695 0.0133 1
O O26 1 0.9089 0.2245 0.5088 1
] | 0.205 | 0.214 | 0.1101 | 0.1639 |
MP | Rb6In2Co2Si9O26 | data_[Rb24In8Co8Si36O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [21.1563]
_cell_length_b [12.2600]
_cell_length_c [10.9775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Rb6In2Co2Si9O26]
_chemical_formula_sum '[Rb24 In8 Co8 Si36 O104]'
_cell_volume [2847.3058]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1332 0.1564 0.5613 1
Rb Rb1 8 0.1646 0.0397 0.2480 1
Rb Rb2 4 0.0000 0.0000 0.0113 1
Rb Rb3 4 0.0000 0.0000 0.6736 1
In In4 8 0.0896 0.2932 0.9786 1
Co Co5 8 0.2292 0.3901 0.0517 1
Si Si6 8 0.0134 0.2310 0.2459 1
Si Si7 8 0.1409 0.3529 0.2830 1
Si Si8 8 0.1775 0.0694 0.9269 1
Si Si9 8 0.2230 0.2713 0.7973 1
Si Si10 4 0.0000 0.0000 0.3555 1
O O11 8 0.0125 0.2675 0.1038 1
O O12 8 0.0237 0.0969 0.2587 1
O O13 8 0.0494 0.2269 0.8147 1
O O14 8 0.0600 0.4602 0.9364 1
O O15 8 0.0767 0.2845 0.3170 1
O O16 8 0.1283 0.1337 0.0138 1
O O17 8 0.1381 0.4645 0.3652 1
O O18 8 0.1442 0.3796 0.1383 1
O O19 8 0.1848 0.3375 0.9033 1
O O20 8 0.1998 0.2749 0.3310 1
O O21 8 0.2018 0.1413 0.8049 1
O O22 8 0.2111 0.3203 0.6628 1
O O23 8 0.2399 0.0303 0.0006 1
] | 3.058 | 0.007 | 0.5528 | 0.0115 |
MP | Fe(SiO3)2 | data_[Fe8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [5.2579]
_cell_length_b [9.2677]
_cell_length_c [19.4303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe(SiO3)2]
_chemical_formula_sum '[Fe8 Si16 O48]'
_cell_volume [942.1495]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.2465 0.0833 0.5001 1
Si Si1 8 0.1321 0.4207 0.1448 1
Si Si2 8 0.1465 0.2536 0.6447 1
O O3 8 0.0707 0.4361 0.0597 1
O O4 8 0.0726 0.0513 0.0508 1
O O5 8 0.1004 0.3354 0.3238 1
O O6 8 0.1042 0.1682 0.8347 1
O O7 8 0.1516 0.2603 0.5596 1
O O8 8 0.1567 0.4162 0.6767 1
] | 0.723 | 0.088 | 0.2594 | 0.0842 |
MP | Na5LiV6O18 | data_[Na10Li2V12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0975]
_cell_length_b [10.3468]
_cell_length_c [11.1885]
_cell_angle_alpha [90.3914]
_cell_angle_beta [102.7234]
_cell_angle_gamma [110.4632]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5LiV6O18]
_chemical_formula_sum '[Na10 Li2 V12 O36]'
_cell_volume [853.0745]
_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 0.0548 0.9447 0.1395 1
Na Na1 1 0.1537 0.8464 0.4426 1
Na Na2 1 0.1799 0.8205 0.8909 1
Na Na3 1 0.3879 0.6126 0.4728 1
Na Na4 1 0.4867 0.5136 0.7773 1
Na Na5 1 0.5131 0.4876 0.2230 1
Na Na6 1 0.6119 0.3881 0.5262 1
Na Na7 1 0.7223 0.2777 0.8077 1
Na Na8 1 0.8200 0.1796 0.1092 1
Na Na9 1 0.8464 0.1525 0.5573 1
Li Li10 1 0.2801 0.7199 0.1898 1
Li Li11 1 0.9469 0.0532 0.8563 1
V V12 1 0.0735 0.5091 0.6921 1
V V13 1 0.1534 0.2642 0.3545 1
V V14 1 0.1800 0.4031 0.9806 1
V V15 1 0.2564 0.1568 0.6436 1
V V16 1 0.4036 0.1749 0.0244 1
V V17 1 0.4896 0.9318 0.6890 1
V V18 1 0.5118 0.0663 0.3116 1
V V19 1 0.5921 0.8250 0.9756 1
V V20 1 0.7373 0.8410 0.3576 1
V V21 1 0.8232 0.5987 0.0216 1
V V22 1 0.8479 0.7391 0.6482 1
V V23 1 0.9286 0.4930 0.3067 1
O O24 1 0.0288 0.7262 0.0502 1
O O25 1 0.0336 0.6729 0.6762 1
O O26 1 0.1164 0.1624 0.7317 1
O O27 1 0.1225 0.1676 0.2261 1
O O28 1 0.1237 0.6313 0.3407 1
O O29 1 0.1358 0.1576 0.4850 1
O O30 1 0.1961 0.5084 0.8498 1
O O31 1 0.2053 0.0400 0.9818 1
O O32 1 0.2103 0.5045 0.1068 1
O O33 1 0.2120 0.4981 0.6055 1
O O34 1 0.3016 0.9958 0.6589 1
O O35 1 0.3131 0.9316 0.2852 1
O O36 1 0.3552 0.3949 0.3787 1
O O37 1 0.3687 0.3404 0.0098 1
O O38 1 0.4506 0.2952 0.6819 1
O O39 1 0.4536 0.8314 0.0649 1
O O40 1 0.4574 0.8356 0.5601 1
O O41 1 0.4676 0.8233 0.8177 1
O O42 1 0.5268 0.1740 0.1823 1
O O43 1 0.5387 0.7064 0.3151 1
O O44 1 0.5411 0.1629 0.4399 1
O O45 1 0.5432 0.1638 0.9389 1
O O46 1 0.6358 0.6633 0.9919 1
O O47 1 0.6468 0.6076 0.6237 1
O O48 1 0.6950 0.0595 0.7171 1
O O49 1 0.7027 0.0061 0.3417 1
O O50 1 0.7868 0.9636 0.0089 1
O O51 1 0.7907 0.5022 0.8928 1
O O52 1 0.7916 0.5045 0.3945 1
O O53 1 0.8015 0.4897 0.1495 1
O O54 1 0.8613 0.8415 0.5158 1
O O55 1 0.8767 0.8304 0.2718 1
O O56 1 0.8792 0.3709 0.6527 1
O O57 1 0.8805 0.8406 0.7748 1
O O58 1 0.9666 0.3289 0.3250 1
O O59 1 0.9817 0.2679 0.9542 1
] | 3.191 | 0.008 | 0.5629 | 0.0128 |
MP | K5Na3Ta5Nb3O24 | data_[K5Na3Ta5Nb3O24]
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
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0386]
_cell_length_b [8.0392]
_cell_length_c [8.0400]
_cell_angle_alpha [89.9988]
_cell_angle_beta [89.9986]
_cell_angle_gamma [89.9985]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K5Na3Ta5Nb3O24]
_chemical_formula_sum '[K5 Na3 Ta5 Nb3 O24]'
_cell_volume [519.5720]
_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 0.2501 0.2501 0.7499 1
K K1 1 0.7500 0.2500 0.7499 1
K K2 1 0.7500 0.2501 0.2501 1
K K3 1 0.7500 0.7500 0.2501 1
K K4 1 0.7500 0.7500 0.7499 1
Na Na5 1 0.2500 0.2500 0.2500 1
Na Na6 1 0.2500 0.7500 0.2500 1
Na Na7 1 0.2500 0.7500 0.7500 1
Ta Ta8 1 0.0007 0.5002 0.0002 1
Ta Ta9 1 0.0007 0.9998 0.0002 1
Ta Ta10 1 0.0007 0.9998 0.4998 1
Ta Ta11 1 0.4993 0.9998 0.0002 1
Ta Ta12 1 0.4993 0.5002 0.0002 1
Nb Nb13 1 0.0007 0.5002 0.4998 1
Nb Nb14 1 0.4993 0.5002 0.4998 1
Nb Nb15 1 0.4993 0.9998 0.4998 1
O O16 1 0.0009 0.5007 0.7512 1
O O17 1 0.0009 0.2489 0.4993 1
O O18 1 0.0009 0.2499 0.0007 1
O O19 1 0.0009 0.9993 0.7502 1
O O20 1 0.0015 0.5001 0.2489 1
O O21 1 0.0015 0.7511 0.4999 1
O O22 1 0.0015 0.7501 0.0001 1
O O23 1 0.0015 0.9999 0.2498 1
O O24 1 0.2490 0.9993 0.4993 1
O O25 1 0.2499 0.9993 0.0007 1
O O26 1 0.2499 0.5007 0.4993 1
O O27 1 0.2500 0.5007 0.0007 1
O O28 1 0.4985 0.7500 0.0001 1
O O29 1 0.4985 0.5001 0.2488 1
O O30 1 0.4985 0.9999 0.2489 1
O O31 1 0.4985 0.7501 0.4999 1
O O32 1 0.4991 0.2500 0.0007 1
O O33 1 0.4991 0.5007 0.7512 1
O O34 1 0.4991 0.9993 0.7512 1
O O35 1 0.4992 0.2499 0.4993 1
O O36 1 0.7500 0.5001 0.0001 1
O O37 1 0.7501 0.5001 0.4999 1
O O38 1 0.7501 0.9999 0.0001 1
O O39 1 0.7511 0.9999 0.4999 1
] | 1.602 | 0.015 | 0.4073 | 0.021 |
MP | K2Ba(SO)12 | data_[K4Ba2S24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.8952]
_cell_length_b [11.1257]
_cell_length_c [9.3852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [K2Ba(SO)12]
_chemical_formula_sum '[K4 Ba2 S24 O24]'
_cell_volume [1150.6151]
_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 0.4482 0.7500 1
K K1 2 0.5000 0.0000 0.0000 1
Ba Ba2 2 0.0000 0.0132 0.7500 1
S S3 4 0.1369 0.2736 0.5444 1
S S4 4 0.2491 0.3020 0.0938 1
S S5 4 0.2516 0.1080 0.0777 1
S S6 4 0.3322 0.2850 0.6674 1
S S7 4 0.3479 0.4163 0.8250 1
S S8 4 0.3975 0.3475 0.0467 1
O O9 4 0.0839 0.2298 0.6533 1
O O10 4 0.0981 0.3965 0.4931 1
O O11 4 0.1310 0.1887 0.4225 1
O O12 4 0.1336 0.0767 0.0864 1
O O13 4 0.2550 0.0783 0.9268 1
O O14 4 0.3587 0.0670 0.2059 1
] | 2.738 | 0.043 | 0.5267 | 0.0483 |
MP | LiTi3MnCr(PO4)6 | data_[Li6Ti18Mn6Cr6P36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [8.6103]
_cell_length_b [8.6103]
_cell_length_c [42.2715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [LiTi3MnCr(PO4)6]
_chemical_formula_sum '[Li6 Ti18 Mn6 Cr6 P36 O144]'
_cell_volume [2713.9984]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.6254 1
Ti Ti1 6 0.0000 0.0000 0.0527 1
Ti Ti2 6 0.0000 0.0000 0.3030 1
Ti Ti3 6 0.0000 0.0000 0.5544 1
Mn Mn4 6 0.0000 0.0000 0.1252 1
Cr Cr5 6 0.0000 0.0000 0.1957 1
P P6 18 0.0009 0.2896 0.7511 1
P P7 9 0.0000 0.7064 0.0000 1
P P8 9 0.0000 0.7091 0.5000 1
O O9 18 0.0012 0.1876 0.7208 1
O O10 18 0.0027 0.8135 0.0297 1
O O11 18 0.0035 0.8139 0.4702 1
O O12 18 0.0100 0.1977 0.7810 1
O O13 18 0.0207 0.1844 0.9151 1
O O14 18 0.0224 0.1887 0.4154 1
O O15 18 0.0231 0.8361 0.6654 1
O O16 18 0.0245 0.8367 0.1636 1
] | 2.152 | 0.0 | 0.4715 | 0.0 |
MP | KAs4ClO6 | data_[K1As4Cl1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.3327]
_cell_length_b [5.3327]
_cell_length_c [9.1684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [KAs4ClO6]
_chemical_formula_sum '[K1 As4 Cl1 O6]'
_cell_volume [225.7995]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
As As1 4 0.3333 0.6667 0.7962 1
Cl Cl2 1 0.0000 0.0000 0.0000 1
O O3 6 0.0000 0.5000 0.3128 1
] | 3.075 | 0.0 | 0.5541 | 0.0 |
MP | Nd2VFeO6 | data_[Nd4V2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5002]
_cell_length_b [5.6997]
_cell_length_c [9.5823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2VFeO6]
_chemical_formula_sum '[Nd4 V2 Fe2 O12]'
_cell_volume [246.6305]
_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
[
Nd Nd0 4 0.2356 0.0556 0.2496 1
V V1 2 0.5000 0.0000 0.0000 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1528 0.2042 0.9505 1
O O4 4 0.2459 0.7027 0.9493 1
O O5 4 0.3426 0.0271 0.7482 1
] | 0.798 | 0.0 | 0.2755 | 0.0 |
MP | Ca65Ga24Sn19 | data_[Ca65Ga24Sn19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [11.4877]
_cell_length_b [11.4877]
_cell_length_c [28.1607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca65Ga24Sn19]
_chemical_formula_sum '[Ca65 Ga24 Sn19]'
_cell_volume [3218.4016]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 12 0.0002 0.3331 0.6669 1
Ca Ca1 6 0.0000 0.3188 0.0000 1
Ca Ca2 6 0.0128 0.5064 0.8777 1
Ca Ca3 6 0.1059 0.2119 0.8948 1
Ca Ca4 6 0.1115 0.5558 0.5557 1
Ca Ca5 6 0.1594 0.3188 0.2092 1
Ca Ca6 6 0.1737 0.3474 0.4565 1
Ca Ca7 6 0.2217 0.4434 0.7791 1
Ca Ca8 2 0.0000 0.0000 0.3695 1
Ca Ca9 2 0.3333 0.6667 0.1652 1
Ca Ca10 2 0.3333 0.6667 0.2969 1
Ca Ca11 2 0.3333 0.6667 0.6675 1
Ca Ca12 2 0.3333 0.6667 0.0369 1
Ca Ca13 1 0.0000 0.0000 0.5000 1
Ga Ga14 6 0.0788 0.1575 0.7300 1
Ga Ga15 6 0.1759 0.5879 0.3970 1
Ga Ga16 6 0.2543 0.5086 0.9365 1
Ga Ga17 2 0.0000 0.0000 0.1908 1
Ga Ga18 2 0.3333 0.6667 0.4760 1
Ga Ga19 2 0.3333 0.6667 0.8578 1
Sn Sn20 6 0.0431 0.5216 0.2402 1
Sn Sn21 6 0.1447 0.2893 0.5720 1
Sn Sn22 6 0.1921 0.3843 0.0971 1
Sn Sn23 1 0.0000 0.0000 0.0000 1
] | 0.143 | 0.0 | 0.0844 | 0.0 |
MP | NaSrGaF6 | data_[Na4Sr4Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4469]
_cell_length_b [9.3770]
_cell_length_c [10.4826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaSrGaF6]
_chemical_formula_sum '[Na4 Sr4 Ga4 F24]'
_cell_volume [535.4080]
_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 0.0438 0.6464 0.0830 1
Sr Sr1 4 0.0055 0.1855 0.8225 1
Ga Ga2 4 0.0368 0.0009 0.1263 1
F F3 4 0.1374 0.4957 0.5321 1
F F4 4 0.1554 0.3398 0.3180 1
F F5 4 0.2085 0.6208 0.2969 1
F F6 4 0.2135 0.1410 0.5866 1
F F7 4 0.2168 0.1577 0.0489 1
F F8 4 0.2177 0.0217 0.2828 1
] | 5.998 | 0.0 | 0.719 | 0.0 |
MP | Ca2MnFeSi4(HO3)5 | data_[Ca4Mn2Fe2Si8H10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
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 [P-1]
_cell_length_a [6.6472]
_cell_length_b [10.0681]
_cell_length_c [10.6153]
_cell_angle_alpha [66.1400]
_cell_angle_beta [74.0971]
_cell_angle_gamma [78.6683]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2MnFeSi4(HO3)5]
_chemical_formula_sum '[Ca4 Mn2 Fe2 Si8 H10 O30]'
_cell_volume [621.8780]
_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 0.3570 0.6181 0.3609 1
Ca Ca1 2 0.4102 0.1965 0.4678 1
Mn Mn2 2 0.2776 0.0089 0.2928 1
Fe Fe3 2 0.1227 0.8763 0.1036 1
Si Si4 2 0.0845 0.7545 0.6077 1
Si Si5 2 0.1385 0.4079 0.6914 1
Si Si6 2 0.2102 0.8970 0.7786 1
Si Si7 2 0.3472 0.1855 0.9233 1
H H8 2 0.1990 0.4590 0.9874 1
H H9 2 0.2142 0.6181 0.9875 1
H H10 2 0.3351 0.4508 0.1809 1
H H11 2 0.4333 0.5742 0.8090 1
H H12 2 0.4909 0.7958 0.9291 1
O O13 2 0.0025 0.9883 0.2315 1
O O14 2 0.0535 0.5804 0.6539 1
O O15 2 0.0629 0.6843 0.2588 1
O O16 2 0.1384 0.1502 0.4050 1
O O17 2 0.1725 0.0816 0.9446 1
O O18 2 0.1809 0.7627 0.7324 1
O O19 2 0.2452 0.8068 0.9419 1
O O20 2 0.2612 0.5124 0.0238 1
O O21 2 0.2685 0.3545 0.8219 1
O O22 2 0.2722 0.7956 0.4649 1
O O23 2 0.3172 0.3927 0.5565 1
O O24 2 0.3580 0.1904 0.0754 1
O O25 2 0.4116 0.8506 0.1570 1
O O26 2 0.4207 0.9711 0.6677 1
O O27 2 0.4253 0.4278 0.2508 1
] | 1.712 | 0.013 | 0.4214 | 0.0188 |
MP | CoO | data_[Co2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.2659]
_cell_length_b [3.2659]
_cell_length_c [5.2890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CoO]
_chemical_formula_sum '[Co2 O2]'
_cell_volume [48.8541]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.3333 0.6667 0.4985 1
O O1 2 0.3333 0.6667 0.8765 1
] | 0.712 | 0.0 | 0.257 | 0.0 |
MP | IO3 | data_[I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3333]
_cell_length_b [6.8515]
_cell_length_c [6.9053]
_cell_angle_alpha [98.0529]
_cell_angle_beta [95.8203]
_cell_angle_gamma [104.6570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [IO3]
_chemical_formula_sum '[I4 O12]'
_cell_volume [239.2279]
_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
[
I I0 2 0.0030 0.1711 0.6713 1
I I1 2 0.1855 0.3370 0.2229 1
O O2 2 0.1522 0.7002 0.8488 1
O O3 2 0.1973 0.0434 0.2000 1
O O4 2 0.2052 0.3647 0.5191 1
O O5 2 0.2122 0.9810 0.5829 1
O O6 2 0.2428 0.6850 0.2954 1
O O7 2 0.2505 0.2884 0.8906 1
] | 1.918 | 0.053 | 0.4459 | 0.0569 |
MP | CoSeO5 | data_[Co4Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7781]
_cell_length_b [8.4775]
_cell_length_c [9.0587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoSeO5]
_chemical_formula_sum '[Co4 Se4 O20]'
_cell_volume [398.8219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1839 0.6531 0.5272 1
Se Se1 4 0.2251 0.1285 0.8184 1
O O2 4 0.0769 0.1860 0.2422 1
O O3 4 0.1535 0.0746 0.9686 1
O O4 4 0.1728 0.6625 0.0858 1
O O5 4 0.3917 0.5964 0.7624 1
O O6 4 0.4604 0.6830 0.5013 1
] | 0.435 | 0.428 | 0.1869 | 0.2667 |
MP | BaSnHg2 | data_[Ba2Sn2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.6522]
_cell_length_b [13.6646]
_cell_length_c [19.2905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSnHg2]
_chemical_formula_sum '[Ba2 Sn2 Hg4]'
_cell_volume [3335.0973]
_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 0.5000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.2285 0.0000 0.0000 1
] | 0.2 | 1.252 | 0.1082 | 0.5154 |
MP | Rb3As7 | data_[Rb48As112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.5378]
_cell_length_b [26.5943]
_cell_length_c [16.2843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb3As7]
_chemical_formula_sum '[Rb48 As112]'
_cell_volume [5862.7795]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0349 0.1758 0.0434 1
Rb Rb1 8 0.0499 0.5587 0.6447 1
Rb Rb2 8 0.1167 0.5756 0.0875 1
Rb Rb3 8 0.1232 0.1295 0.6060 1
Rb Rb4 8 0.1280 0.0829 0.2471 1
Rb Rb5 8 0.2296 0.7185 0.8357 1
As As6 8 0.0004 0.7243 0.7064 1
As As7 8 0.0508 0.2001 0.3826 1
As As8 8 0.0575 0.7020 0.0025 1
As As9 8 0.0653 0.6872 0.2404 1
As As10 8 0.1279 0.5449 0.8644 1
As As11 8 0.1306 0.6856 0.6303 1
As As12 8 0.1345 0.5348 0.3079 1
As As13 8 0.1368 0.0424 0.0064 1
As As14 8 0.1379 0.0299 0.4454 1
As As15 8 0.1832 0.5414 0.4527 1
As As16 8 0.2049 0.7403 0.0650 1
As As17 8 0.2145 0.0427 0.7746 1
As As18 8 0.2171 0.0939 0.9075 1
As As19 8 0.2282 0.6862 0.1844 1
] | 1.582 | 0.0 | 0.4047 | 0.0 |
MP | Ca2AlCrO5 | data_[Ca8Al4Cr4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [14.2635]
_cell_length_b [5.6957]
_cell_length_c [5.4188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ca2AlCrO5]
_chemical_formula_sum '[Ca8 Al4 Cr4 O20]'
_cell_volume [440.2200]
_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 0.1086 0.0316 0.9935 1
Al Al1 4 0.2500 0.5780 0.9590 1
Cr Cr2 4 0.0000 0.0000 0.5049 1
O O3 8 0.0155 0.7468 0.7520 1
O O4 8 0.1449 0.0710 0.5245 1
O O5 4 0.2500 0.6490 0.6305 1
] | 2.418 | 0.021 | 0.4979 | 0.0275 |
MP | ZrSnCl6 | data_[Zr6Sn6Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [11.9774]
_cell_length_b [6.6852]
_cell_length_c [18.8335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [ZrSnCl6]
_chemical_formula_sum '[Zr6 Sn6 Cl36]'
_cell_volume [1507.1496]
_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
[
Zr Zr0 2 0.5070 0.4809 0.9980 1
Zr Zr1 2 0.6694 0.0070 0.3365 1
Zr Zr2 2 0.9950 0.0099 0.0002 1
Sn Sn3 2 0.1662 0.4900 0.8249 1
Sn Sn4 2 0.3221 0.0107 0.1702 1
Sn Sn5 2 0.8431 0.4917 0.1603 1
Cl Cl6 2 0.0073 0.3444 0.2429 1
Cl Cl7 2 0.1302 0.1490 0.4263 1
Cl Cl8 2 0.1442 0.1565 0.0782 1
Cl Cl9 2 0.1680 0.1546 0.7474 1
Cl Cl10 2 0.3213 0.3429 0.2426 1
Cl Cl11 2 0.3629 0.3459 0.5587 1
Cl Cl12 2 0.3726 0.3449 0.9104 1
Cl Cl13 2 0.5107 0.1954 0.0755 1
Cl Cl14 2 0.5165 0.1355 0.7651 1
Cl Cl15 2 0.5295 0.1980 0.4124 1
Cl Cl16 2 0.6599 0.2964 0.9214 1
Cl Cl17 2 0.6624 0.3536 0.5635 1
Cl Cl18 2 0.6809 0.3083 0.2654 1
Cl Cl19 2 0.8126 0.1600 0.7716 1
Cl Cl20 2 0.8278 0.1409 0.4245 1
Cl Cl21 2 0.8473 0.1462 0.0830 1
Cl Cl22 2 0.9839 0.3069 0.9279 1
Cl Cl23 2 0.9910 0.3085 0.5749 1
] | 2.255 | 0.023 | 0.482 | 0.0295 |
MP | Li3CuF6 | data_[Li18Cu6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5082]
_cell_length_b [8.5082]
_cell_length_c [10.0829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3CuF6]
_chemical_formula_sum '[Li18 Cu6 F36]'
_cell_volume [632.0999]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0428 0.2664 0.7082 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
Cu Cu2 3 0.0000 0.0000 0.5000 1
F F3 18 0.0224 0.1871 0.3820 1
F F4 18 0.0276 0.2026 0.8976 1
] | 0.862 | 0.008 | 0.2886 | 0.0128 |
MP | SrTb2Fe2O7 | data_[Sr4Tb8Fe8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tb 1.1000 1.7500 0.9815
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.5922]
_cell_length_b [5.5922]
_cell_length_c [19.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [SrTb2Fe2O7]
_chemical_formula_sum '[Sr4 Tb8 Fe8 O28]'
_cell_volume [613.2004]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2407 0.7593 0.5000 1
Tb Tb1 8 0.2228 0.7772 0.3166 1
Fe Fe2 8 0.2417 0.7583 0.1009 1
O O3 8 0.0000 0.5000 0.1125 1
O O4 8 0.1856 0.1856 0.2896 1
O O5 4 0.0000 0.0000 0.1311 1
O O6 4 0.0000 0.0000 0.4098 1
O O7 4 0.2049 0.7951 0.0000 1
] | 1.17 | 0.014 | 0.3442 | 0.0199 |
MP | Na5Li3(TiS4)2 | data_[Na20Li12Ti8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.7069]
_cell_length_b [9.7097]
_cell_length_c [12.1768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na5Li3(TiS4)2]
_chemical_formula_sum '[Na20 Li12 Ti8 S32]'
_cell_volume [1521.1921]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0997 0.4865 0.2345 1
Na Na1 8 0.1464 0.2459 0.0160 1
Na Na2 4 0.0000 0.0081 0.2500 1
Li Li3 8 0.1927 0.0012 0.2582 1
Li Li4 4 0.2500 0.2500 0.5000 1
Ti Ti5 8 0.0837 0.7648 0.0323 1
S S6 8 0.0858 0.2039 0.1767 1
S S7 8 0.1143 0.2193 0.7478 1
S S8 8 0.1291 0.5544 0.0081 1
S S9 8 0.1787 0.9369 0.0497 1
] | 2.28 | 0.0 | 0.4845 | 0.0 |
MP | MnNb8(FeO8)3 | data_[Mn1Nb8Fe3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.1326]
_cell_length_b [5.8802]
_cell_length_c [14.5305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [MnNb8(FeO8)3]
_chemical_formula_sum '[Mn1 Nb8 Fe3 O24]'
_cell_volume [438.5425]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.5000 0.8275 0.5000 1
Nb Nb1 2 0.0016 0.1811 0.1603 1
Nb Nb2 2 0.0042 0.6815 0.3377 1
Nb Nb3 2 0.4973 0.8194 0.8393 1
Nb Nb4 2 0.4975 0.3185 0.6618 1
Fe Fe5 1 0.0000 0.1700 0.5000 1
Fe Fe6 1 0.0000 0.6658 0.0000 1
Fe Fe7 1 0.5000 0.3365 0.0000 1
O O8 2 0.1502 0.8838 0.4192 1
O O9 2 0.1587 0.3811 0.0800 1
O O10 2 0.1668 0.3720 0.7459 1
O O11 2 0.1676 0.8734 0.7559 1
O O12 2 0.1788 0.8938 0.0971 1
O O13 2 0.1831 0.3981 0.4028 1
O O14 2 0.3162 0.6014 0.5990 1
O O15 2 0.3211 0.1029 0.9026 1
O O16 2 0.3308 0.1268 0.2441 1
O O17 2 0.3327 0.6271 0.2553 1
O O18 2 0.3447 0.1205 0.5807 1
O O19 2 0.3461 0.6189 0.9194 1
] | 2.397 | 0.001 | 0.4959 | 0.0024 |
MP | Mn2Be3Tl2F12 | data_[Mn8Be12Tl8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.4133]
_cell_length_b [10.4133]
_cell_length_c [10.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Mn2Be3Tl2F12]
_chemical_formula_sum '[Mn8 Be12 Tl8 F48]'
_cell_volume [1129.2001]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0982 0.9018 0.4018 1
Mn Mn1 4 0.1653 0.6653 0.8347 1
Be Be2 12 0.0189 0.2155 0.3758 1
Tl Tl3 4 0.0490 0.0490 0.0490 1
Tl Tl4 4 0.1833 0.3167 0.6833 1
F F5 12 0.0019 0.5608 0.7661 1
F F6 12 0.0113 0.0730 0.3287 1
F F7 12 0.0442 0.8051 0.2277 1
F F8 12 0.0974 0.8399 0.7548 1
] | 4.119 | 0.0 | 0.625 | 0.0 |
MP | ThO2 | data_[Th4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6193]
_cell_length_b [5.6193]
_cell_length_c [5.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ThO2]
_chemical_formula_sum '[Th4 O8]'
_cell_volume [177.4354]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
] | 4.419 | 0.0 | 0.6423 | 0.0 |
MP | Dy2Si2O7 | data_[Dy8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6605]
_cell_length_b [6.6943]
_cell_length_c [12.1542]
_cell_angle_alpha [94.3221]
_cell_angle_beta [91.3195]
_cell_angle_gamma [91.9728]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Dy2Si2O7]
_chemical_formula_sum '[Dy8 Si8 O28]'
_cell_volume [539.8902]
_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
[
Dy Dy0 2 0.0510 0.3275 0.1149 1
Dy Dy1 2 0.1180 0.0901 0.3565 1
Dy Dy2 2 0.3265 0.8269 0.1092 1
Dy Dy3 2 0.3677 0.2171 0.6339 1
Si Si4 2 0.1449 0.6258 0.3787 1
Si Si5 2 0.1548 0.1484 0.8850 1
Si Si6 2 0.3769 0.7249 0.5940 1
Si Si7 2 0.4872 0.6656 0.8246 1
O O8 2 0.0001 0.6668 0.0815 1
O O9 2 0.0005 0.9859 0.8150 1
O O10 2 0.0373 0.2282 0.5803 1
O O11 2 0.0762 0.4158 0.3104 1
O O12 2 0.2263 0.9037 0.6229 1
O O13 2 0.2305 0.0841 0.0050 1
O O14 2 0.2839 0.5744 0.4889 1
O O15 2 0.2898 0.7819 0.3123 1
O O16 2 0.2995 0.7060 0.9053 1
O O17 2 0.3484 0.2094 0.8147 1
O O18 2 0.3553 0.4887 0.1263 1
O O19 2 0.3824 0.1374 0.2115 1
O O20 2 0.4003 0.5680 0.6941 1
O O21 2 0.4139 0.1741 0.4475 1
] | 4.949 | 0.007 | 0.6706 | 0.0115 |
MP | Na3P | data_[Na6P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9712]
_cell_length_b [4.9712]
_cell_length_c [8.8532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Na3P]
_chemical_formula_sum '[Na6 P2]'
_cell_volume [189.4750]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3333 0.6667 0.5796 1
Na Na1 2 0.0000 0.0000 0.2500 1
P P2 2 0.3333 0.6667 0.2500 1
] | 0.403 | 0.0 | 0.1775 | 0.0 |
MP | K2AlSn(PO4)3 | data_[K8Al4Sn4P12O48]
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
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_13]
_cell_length_a [9.9427]
_cell_length_b [9.9427]
_cell_length_c [9.9427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2AlSn(PO4)3]
_chemical_formula_sum '[K8 Al4 Sn4 P12 O48]'
_cell_volume [982.9068]
_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 0.0444 0.5444 0.9556 1
K K1 4 0.1841 0.8159 0.3159 1
Al Al2 4 0.1048 0.3952 0.6048 1
Sn Sn3 4 0.1631 0.1631 0.1631 1
P P4 12 0.0191 0.7050 0.6318 1
O O5 12 0.0016 0.5637 0.2619 1
O O6 12 0.0146 0.5550 0.6674 1
O O7 12 0.0444 0.2906 0.7571 1
O O8 12 0.0953 0.3354 0.2509 1
] | 3.679 | 0.009 | 0.5973 | 0.014 |
MP | SrZrO3 | data_[Sr8Zr8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.3967]
_cell_length_b [8.3967]
_cell_length_c [8.3967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SrZrO3]
_chemical_formula_sum '[Sr8 Zr8 O24]'
_cell_volume [592.0000]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2310 0.7690 0.2690 1
Sr Sr1 4 0.2453 0.2453 0.2453 1
Zr Zr2 4 0.0034 0.0034 0.0034 1
Zr Zr3 4 0.0063 0.5063 0.9937 1
O O4 12 0.0094 0.0208 0.7559 1
O O5 12 0.0107 0.2562 0.0125 1
] | 3.542 | 0.055 | 0.5881 | 0.0585 |
MP | ZrO2 | data_[Zr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.3494]
_cell_length_b [5.1320]
_cell_length_c [5.1592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr4 O8]'
_cell_volume [141.6352]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0304 0.7337 0.7485 1
O O1 4 0.1360 0.9331 0.1059 1
O O2 4 0.2290 0.4636 0.5016 1
] | 3.691 | 0.017 | 0.5981 | 0.0232 |
MP | Li4Mn3F10 | data_[Li16Mn12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.4115]
_cell_length_b [5.4159]
_cell_length_c [27.0965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li4Mn3F10]
_chemical_formula_sum '[Li16 Mn12 F40]'
_cell_volume [794.1545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0144 0.5104 0.5745 1
Li Li1 8 0.0368 0.5340 0.2798 1
Mn Mn2 8 0.0036 0.5042 0.1485 1
Mn Mn3 4 0.0000 0.0000 0.5000 1
F F4 8 0.1263 0.5983 0.7786 1
F F5 8 0.1398 0.6070 0.0743 1
F F6 8 0.1566 0.6595 0.6729 1
F F7 8 0.1598 0.6674 0.3739 1
F F8 8 0.1612 0.6654 0.4772 1
] | 3.323 | 0.041 | 0.5727 | 0.0465 |
MP | Rb2Be3Co2F12 | data_[Rb8Be12Co8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.2184]
_cell_length_b [10.2184]
_cell_length_c [10.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Be3Co2F12]
_chemical_formula_sum '[Rb8 Be12 Co8 F48]'
_cell_volume [1066.9579]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0492 0.0492 0.0492 1
Rb Rb1 4 0.1850 0.3150 0.6850 1
Be Be2 12 0.0203 0.2141 0.3757 1
Co Co3 4 0.0996 0.9004 0.4004 1
Co Co4 4 0.1646 0.6646 0.8354 1
F F5 12 0.0035 0.5631 0.7661 1
F F6 12 0.0138 0.0680 0.3300 1
F F7 12 0.0460 0.8046 0.2301 1
F F8 12 0.0974 0.8360 0.7565 1
] | 0.0 | 0.108 | 0.0 | 0.0985 |
MP | Li2MnFe(BO3)2 | data_[Li8Mn4Fe4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.2434]
_cell_length_b [9.0476]
_cell_length_c [10.4492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2MnFe(BO3)2]
_chemical_formula_sum '[Li8 Mn4 Fe4 B8 O24]'
_cell_volume [495.5159]
_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 0.1648 0.4872 0.6681 1
Li Li1 4 0.3423 0.0051 0.9158 1
Mn Mn2 4 0.3391 0.3328 0.3840 1
Fe Fe3 4 0.1607 0.1568 0.6322 1
B B4 4 0.1684 0.1708 0.1265 1
B B5 4 0.3354 0.3308 0.8754 1
O O6 4 0.0881 0.1581 0.4194 1
O O7 4 0.1857 0.4559 0.8606 1
O O8 4 0.2314 0.1923 0.8441 1
O O9 4 0.2814 0.3031 0.1661 1
O O10 4 0.3172 0.0450 0.1118 1
O O11 4 0.4066 0.3360 0.5978 1
] | 3.145 | 0.003 | 0.5595 | 0.0058 |
MP | Tl2V(SO5)2 | data_[Tl4V2S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [P2_1]
_cell_length_a [4.7557]
_cell_length_b [11.8126]
_cell_length_c [9.3405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Tl2V(SO5)2]
_chemical_formula_sum '[Tl4 V2 S4 O20]'
_cell_volume [516.0205]
_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
[
Tl Tl0 2 0.0880 0.5871 0.6052 1
Tl Tl1 2 0.2574 0.4407 0.1658 1
V V2 2 0.1178 0.2512 0.8028 1
S S3 2 0.3277 0.6948 0.9539 1
S S4 2 0.4811 0.8214 0.4293 1
O O5 2 0.0535 0.8776 0.1211 1
O O6 2 0.1614 0.6759 0.0757 1
O O7 2 0.1699 0.7629 0.8353 1
O O8 2 0.1906 0.1186 0.7605 1
O O9 2 0.2302 0.7470 0.3670 1
O O10 2 0.3358 0.3387 0.6927 1
O O11 2 0.3459 0.2612 0.4496 1
O O12 2 0.3940 0.9345 0.4643 1
O O13 2 0.4070 0.2650 0.9805 1
O O14 2 0.4149 0.5840 0.9089 1
] | 0.617 | 0.123 | 0.2349 | 0.1087 |
MP | SrCd2H16(Br3O4)2 | data_[Sr2Cd4H32Br12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [4.1857]
_cell_length_b [26.1025]
_cell_length_c [8.7334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [SrCd2H16(Br3O4)2]
_chemical_formula_sum '[Sr2 Cd4 H32 Br12 O16]'
_cell_volume [954.1851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.3300 1
Cd Cd1 4 0.0353 0.1931 0.1367 1
H H2 4 0.0017 0.5299 0.9689 1
H H3 4 0.0304 0.9049 0.7130 1
H H4 4 0.0334 0.9329 0.8733 1
H H5 4 0.0903 0.9745 0.3888 1
H H6 4 0.0942 0.4062 0.6000 1
H H7 4 0.1189 0.8221 0.6541 1
H H8 4 0.2004 0.1729 0.5658 1
H H9 4 0.2253 0.5914 0.5130 1
Br Br10 4 0.0055 0.9127 0.1614 1
Br Br11 4 0.0226 0.2898 0.6583 1
Br Br12 4 0.0434 0.3069 0.0840 1
O O13 4 0.0049 0.5787 0.5090 1
O O14 4 0.0296 0.1524 0.6126 1
O O15 4 0.0340 0.9394 0.7621 1
O O16 2 0.0000 0.0000 0.4598 1
O O17 2 0.0000 0.5000 0.0370 1
] | 3.092 | 0.045 | 0.5554 | 0.0501 |
MP | KMg14AlO16 | data_[K1Mg14Al1O16]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5755]
_cell_length_b [8.5755]
_cell_length_c [4.3803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KMg14AlO16]
_chemical_formula_sum '[K1 Mg14 Al1 O16]'
_cell_volume [322.1241]
_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 0.5000 0.5000 0.0000 1
Mg Mg1 4 0.0000 0.2513 0.5000 1
Mg Mg2 4 0.2508 0.5000 0.5000 1
Mg Mg3 4 0.2517 0.2517 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Al Al5 1 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.2257 0.0000 1
O O7 4 0.2231 0.5000 0.0000 1
O O8 4 0.2489 0.2489 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 1.864 | 0.15 | 0.4397 | 0.1261 |
MP | CuPHO4 | data_[Cu18P18H18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [R-3]
_cell_length_a [16.3165]
_cell_length_b [16.3165]
_cell_length_c [6.7981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CuPHO4]
_chemical_formula_sum '[Cu18 P18 H18 O72]'
_cell_volume [1567.3731]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 18 0.0099 0.2633 0.1824 1
P P1 18 0.0640 0.4993 0.2498 1
H H2 18 0.0199 0.8554 0.2963 1
O O3 18 0.0088 0.6052 0.7140 1
O O4 18 0.0233 0.5647 0.3050 1
O O5 18 0.0497 0.1802 0.7238 1
O O6 18 0.0848 0.2367 0.3664 1
] | 0.722 | 0.0 | 0.2592 | 0.0 |
MP | SiO2 | data_[Si48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [19.6078]
_cell_length_b [19.6078]
_cell_length_c [7.4965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [2882.1176]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.0798 0.3076 0.2494 1
Si Si1 16 0.0809 0.1919 0.9608 1
Si Si2 16 0.1433 0.2444 0.5933 1
O O3 16 0.0920 0.2810 0.4527 1
O O4 16 0.0989 0.2207 0.7636 1
O O5 16 0.1028 0.2484 0.1096 1
O O6 8 0.0000 0.1762 0.9725 1
O O7 8 0.0000 0.3266 0.2224 1
O O8 8 0.1215 0.1215 0.0000 1
O O9 8 0.1243 0.3757 0.2111 1
O O10 8 0.1779 0.1779 0.5000 1
O O11 8 0.2024 0.7024 0.6575 1
] | 5.797 | 0.015 | 0.7104 | 0.021 |
MP | CdPdAu2 | data_[Cd2Pd2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.4112]
_cell_length_b [11.4103]
_cell_length_c [16.1358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CdPdAu2]
_chemical_formula_sum '[Cd2 Pd2 Au4]'
_cell_volume [1916.8467]
_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
[
Cd Cd0 2 0.0000 0.5000 0.5000 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2488 0.5000 0.5000 1
] | 0.545 | 1.474 | 0.2169 | 0.5626 |
MP | TlCuHCO4 | data_[Tl6Cu6H6C6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
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 [P6_3/m]
_cell_length_a [11.1524]
_cell_length_b [11.1524]
_cell_length_c [6.1008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [TlCuHCO4]
_chemical_formula_sum '[Tl6 Cu6 H6 C6 O24]'
_cell_volume [657.1352]
_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
[
Tl Tl0 6 0.1352 0.2830 0.7500 1
Cu Cu1 6 0.0000 0.5000 0.0000 1
H H2 6 0.1952 0.5867 0.7500 1
C C3 6 0.1938 0.7627 0.2500 1
O O4 12 0.1469 0.6976 0.0631 1
O O5 6 0.1069 0.5005 0.7500 1
O O6 6 0.1084 0.3922 0.2500 1
] | 0.516 | 0.031 | 0.2093 | 0.0374 |
MP | K2PtSe2 | data_[K4Pt2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8123]
_cell_length_b [7.4453]
_cell_length_c [9.9053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2PtSe2]
_chemical_formula_sum '[K4 Pt2 Se4]'
_cell_volume [281.1511]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2006 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.0000 0.2803 0.5000 1
] | 0.935 | 0.0 | 0.3028 | 0.0 |
MP | NaCa4(BO3)3 | data_[Na4Ca16B12O36]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.7774]
_cell_length_b [11.3741]
_cell_length_c [6.5395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [NaCa4(BO3)3]
_chemical_formula_sum '[Na4 Ca16 B12 O36]'
_cell_volume [801.6340]
_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 0.2500 0.4251 0.0387 1
Ca Ca1 8 0.0279 0.2141 0.6086 1
Ca Ca2 4 0.0000 0.0000 0.9673 1
Ca Ca3 4 0.2500 0.1496 0.2419 1
B B4 4 0.0000 0.0000 0.3923 1
B B5 4 0.2500 0.1722 0.8160 1
B B6 4 0.2500 0.3782 0.4537 1
O O7 8 0.0287 0.1028 0.2873 1
O O8 8 0.1389 0.1904 0.9217 1
O O9 8 0.1390 0.3383 0.3622 1
O O10 4 0.0000 0.0000 0.6030 1
O O11 4 0.2500 0.1414 0.6123 1
O O12 4 0.2500 0.4558 0.6131 1
] | 4.087 | 0.009 | 0.623 | 0.014 |
MP | Ga3Fe | data_[Ga12Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.2672]
_cell_length_b [6.2672]
_cell_length_c [6.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ga3Fe]
_chemical_formula_sum '[Ga12 Fe4]'
_cell_volume [258.4863]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.1558 0.8442 0.2370 1
Ga Ga1 4 0.0000 0.5000 0.0000 1
Fe Fe2 4 0.1563 0.1563 0.0000 1
] | 0.222 | 0.0 | 0.1167 | 0.0 |
MP | LaCO4 | data_[La4C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0820]
_cell_length_b [7.5841]
_cell_length_c [8.7838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LaCO4]
_chemical_formula_sum '[La4 C4 O16]'
_cell_volume [338.5448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0130 0.1126 0.8326 1
C C1 4 0.0045 0.0476 0.1721 1
O O2 4 0.0068 0.7999 0.8826 1
O O3 4 0.0135 0.4498 0.2084 1
O O4 4 0.2034 0.6018 0.3996 1
O O5 4 0.2372 0.0877 0.1185 1
] | 0.359 | 0.13 | 0.164 | 0.1133 |
MP | Cd(NiO2)2 | data_[Cd4Ni8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.8337]
_cell_length_b [5.8337]
_cell_length_c [9.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cd(NiO2)2]
_chemical_formula_sum '[Cd4 Ni8 O16]'
_cell_volume [319.8650]
_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
Ni Ni1 8 0.0000 0.2500 0.6250 1
O O2 16 0.0000 0.2143 0.3962 1
] | 0.125 | 0.004 | 0.0763 | 0.0073 |
MP | CrHg5S2O5 | data_[Cr2Hg10S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2006]
_cell_length_b [8.4627]
_cell_length_c [9.6759]
_cell_angle_alpha [83.2710]
_cell_angle_beta [80.4653]
_cell_angle_gamma [69.1062]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrHg5S2O5]
_chemical_formula_sum '[Cr2 Hg10 S4 O10]'
_cell_volume [542.1555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.4075 0.6230 0.7010 1
Hg Hg1 2 0.1503 0.5651 0.0816 1
Hg Hg2 2 0.1940 0.8196 0.3483 1
Hg Hg3 2 0.3315 0.1222 0.6613 1
Hg Hg4 2 0.3865 0.2815 0.9733 1
Hg Hg5 1 0.0000 0.0000 0.0000 1
Hg Hg6 1 0.0000 0.5000 0.5000 1
S S7 2 0.1023 0.1988 0.4890 1
S S8 2 0.4104 0.9497 0.1893 1
O O9 2 0.0229 0.1840 0.8491 1
O O10 2 0.2613 0.5111 0.6960 1
O O11 2 0.3428 0.7194 0.8523 1
O O12 2 0.3500 0.5109 0.3049 1
O O13 2 0.3854 0.7694 0.5665 1
] | 1.724 | 0.295 | 0.4229 | 0.2063 |
MP | KAg3S2 | data_[K16Ag48S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [13.3454]
_cell_length_b [13.3454]
_cell_length_c [13.3454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [KAg3S2]
_chemical_formula_sum '[K16 Ag48 S32]'
_cell_volume [2376.8321]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.1250 0.1250 0.1250 1
Ag Ag1 48 0.0000 0.0000 0.3397 1
S S2 32 0.1212 0.3788 0.6212 1
] | 1.337 | 0.009 | 0.3703 | 0.014 |
MP | BaGe2 | data_[Ba8Ge16]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2699]
_cell_length_b [6.8770]
_cell_length_c [11.7292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaGe2]
_chemical_formula_sum '[Ba8 Ge16]'
_cell_volume [747.7312]
_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
[
Ba Ba0 4 0.0143 0.2500 0.6906 1
Ba Ba1 4 0.1525 0.7500 0.9067 1
Ge Ge2 8 0.1920 0.0625 0.1497 1
Ge Ge3 4 0.0769 0.7500 0.5928 1
Ge Ge4 4 0.1951 0.2500 0.9593 1
] | 0.526 | 0.0 | 0.212 | 0.0 |
MP | Li2CN2 | data_[Li4C2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7187]
_cell_length_b [3.7187]
_cell_length_c [8.7524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2CN2]
_chemical_formula_sum '[Li4 C2 N4]'
_cell_volume [121.0371]
_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 0.0000 0.5000 0.2500 1
C C1 2 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.1414 1
] | 3.74 | 0.0 | 0.6013 | 0.0 |
MP | LiSnP2O7 | data_[Li2Sn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1201]
_cell_length_b [6.6648]
_cell_length_c [9.6781]
_cell_angle_alpha [109.6793]
_cell_angle_beta [91.5270]
_cell_angle_gamma [109.3306]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiSnP2O7]
_chemical_formula_sum '[Li2 Sn2 P4 O14]'
_cell_volume [289.8729]
_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 0.0597 0.3293 0.0409 1
Sn Sn1 2 0.1475 0.1212 0.3363 1
P P2 2 0.2894 0.6716 0.3787 1
P P3 2 0.4974 0.1636 0.8594 1
O O4 2 0.0843 0.8046 0.4057 1
O O5 2 0.1467 0.4171 0.2753 1
O O6 2 0.1876 0.0971 0.8824 1
O O7 2 0.2911 0.6264 0.0242 1
O O8 2 0.4090 0.0442 0.1778 1
O O9 2 0.4399 0.6999 0.5254 1
O O10 2 0.4747 0.2107 0.7042 1
] | 0.059 | 0.099 | 0.0429 | 0.0922 |
MP | ZrC8(NCl3)2 | data_[Zr4C32N8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [Fm-3m]
_cell_length_a [11.1090]
_cell_length_b [11.1090]
_cell_length_c [11.1090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrC8(NCl3)2]
_chemical_formula_sum '[Zr4 C32 N8 Cl24]'
_cell_volume [1370.9707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
C C1 32 0.1749 0.1749 0.6749 1
N N2 8 0.2500 0.2500 0.2500 1
Cl Cl3 24 0.0000 0.0000 0.2241 1
] | 0.12 | 2.42 | 0.074 | 0.7184 |
MP | Na3GdBr6 | data_[Na9Gd3Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.4909]
_cell_length_b [7.4909]
_cell_length_c [20.0992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na3GdBr6]
_chemical_formula_sum '[Na9 Gd3 Br18]'
_cell_volume [976.7358]
_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
[
Na Na0 3 0.0000 0.0000 0.1928 1
Na Na1 3 0.0000 0.0000 0.4920 1
Na Na2 3 0.0000 0.0000 0.6902 1
Gd Gd3 3 0.0000 0.0000 0.9961 1
Br Br4 9 0.0063 0.3689 0.2560 1
Br Br5 9 0.0121 0.7091 0.0852 1
] | 2.323 | 0.003 | 0.4887 | 0.0058 |
MP | PHN2 | data_[P4H4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6723]
_cell_length_b [4.7137]
_cell_length_c [7.1084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PHN2]
_chemical_formula_sum '[P4 H4 N8]'
_cell_volume [156.5535]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0151 0.2625 0.1151 1
H H1 4 0.1429 0.9428 0.8067 1
N N2 4 0.1507 0.0210 0.2635 1
N N3 4 0.2218 0.5973 0.5049 1
] | 4.737 | 0.0 | 0.6596 | 0.0 |
MP | Sm3Ga5O12 | data_[Sm24Ga40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.5666]
_cell_length_b [12.5666]
_cell_length_c [12.5666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sm3Ga5O12]
_chemical_formula_sum '[Sm24 Ga40 O96]'
_cell_volume [1984.5085]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Ga Ga2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0286 0.0537 0.6495 1
] | 3.36 | 0.0 | 0.5753 | 0.0 |
MP | Ce2Dy2O7 | data_[Ce4Dy4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.7904]
_cell_length_b [3.7603]
_cell_length_c [10.9033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ce2Dy2O7]
_chemical_formula_sum '[Ce4 Dy4 O14]'
_cell_volume [319.4061]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.5000 0.0000 1
Ce Ce1 2 0.2500 0.0000 0.7458 1
Dy Dy2 2 0.0000 0.5000 0.5000 1
Dy Dy3 2 0.2500 0.0000 0.2318 1
O O4 4 0.0108 0.0000 0.8775 1
O O5 4 0.0424 0.0000 0.3747 1
O O6 2 0.2500 0.5000 0.1289 1
O O7 2 0.2500 0.5000 0.6082 1
O O8 2 0.2500 0.5000 0.8669 1
] | 1.69 | 0.067 | 0.4186 | 0.0682 |
MP | BaGe4(RhS3)2 | data_[Ba4Ge16Rh8S24]
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
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9826]
_cell_length_b [29.5295]
_cell_length_c [6.0441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaGe4(RhS3)2]
_chemical_formula_sum '[Ba4 Ge16 Rh8 S24]'
_cell_volume [1067.7746]
_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
Ge Ge1 8 0.0830 0.6234 0.9184 1
Ge Ge2 8 0.1125 0.6842 0.3795 1
Rh Rh3 8 0.0097 0.2010 0.4971 1
S S4 8 0.0049 0.5512 0.0041 1
S S5 8 0.0098 0.1133 0.9630 1
S S6 8 0.1244 0.2234 0.8803 1
] | 1.467 | 0.02 | 0.3891 | 0.0264 |
MP | CuAg3S2 | data_[Cu8Ag24S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [8.7677]
_cell_length_b [8.7677]
_cell_length_c [11.7728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CuAg3S2]
_chemical_formula_sum '[Cu8 Ag24 S16]'
_cell_volume [905.0166]
_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 0.0000 0.0000 0.3448 1
Ag Ag1 16 0.1544 0.2190 0.5198 1
Ag Ag2 8 0.0000 0.2500 0.1250 1
S S3 16 0.0123 0.2508 0.9101 1
] | 0.183 | 0.039 | 0.1014 | 0.0447 |
MP | Sr(LuS2)2 | data_[Sr4Lu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9818]
_cell_length_b [3.9277]
_cell_length_c [14.1354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr(LuS2)2]
_chemical_formula_sum '[Sr4 Lu8 S16]'
_cell_volume [665.2326]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2392 0.7500 0.3343 1
Lu Lu1 4 0.0611 0.7500 0.1100 1
Lu Lu2 4 0.0821 0.7500 0.5988 1
S S3 4 0.0267 0.2500 0.7155 1
S S4 4 0.0886 0.7500 0.9230 1
S S5 4 0.1259 0.2500 0.4711 1
S S6 4 0.2046 0.2500 0.1660 1
] | 1.841 | 0.0 | 0.437 | 0.0 |
MP | Cs2SiP2 | data_[Cs8Si4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.6770]
_cell_length_b [14.3651]
_cell_length_c [6.2311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2SiP2]
_chemical_formula_sum '[Cs8 Si4 P8]'
_cell_volume [687.1760]
_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 0.1719 0.8537 0.5000 1
Si Si1 4 0.0000 0.5000 0.2500 1
P P2 8 0.1473 0.4128 0.0000 1
] | 1.27 | 0.0 | 0.3601 | 0.0 |
MP | Mg2Al2Se5 | data_[Mg2Al2Se5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9177]
_cell_length_b [3.9177]
_cell_length_c [16.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg2Al2Se5]
_chemical_formula_sum '[Mg2 Al2 Se5]'
_cell_volume [219.3227]
_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 2 0.3333 0.6667 0.5975 1
Al Al1 2 0.3333 0.6667 0.1764 1
Se Se2 2 0.3333 0.6667 0.3165 1
Se Se3 2 0.3333 0.6667 0.8885 1
Se Se4 1 0.0000 0.0000 0.5000 1
] | 1.936 | 0.0 | 0.448 | 0.0 |
MP | Tb2SeO2 | data_[Tb2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8735]
_cell_length_b [3.8735]
_cell_length_c [6.8713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tb2SeO2]
_chemical_formula_sum '[Tb2 Se1 O2]'
_cell_volume [89.2861]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.3333 0.6667 0.2907 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6255 1
] | 2.141 | 0.0 | 0.4703 | 0.0 |
MP | Na5Gd4Si4O16F | data_[Na10Gd8Si8O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.8089]
_cell_length_b [11.8089]
_cell_length_c [5.4745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5Gd4Si4O16F]
_chemical_formula_sum '[Na10 Gd8 Si8 O32 F2]'
_cell_volume [763.4173]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0895 0.3951 0.0078 1
Na Na1 2 0.0000 0.0000 0.5000 1
Gd Gd2 8 0.1161 0.8166 0.0216 1
Si Si3 8 0.1032 0.2469 0.5099 1
O O4 8 0.0346 0.2065 0.7558 1
O O5 8 0.0480 0.1883 0.2660 1
O O6 8 0.1082 0.3861 0.4861 1
O O7 8 0.2027 0.7656 0.4405 1
F F8 2 0.0000 0.0000 0.0000 1
] | 3.085 | 0.0 | 0.5549 | 0.0 |
MP | Hg3C2(N2Cl)2 | data_[Hg12C8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [Pca2_1]
_cell_length_a [7.3555]
_cell_length_b [11.0315]
_cell_length_c [10.6601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Hg3C2(N2Cl)2]
_chemical_formula_sum '[Hg12 C8 N16 Cl8]'
_cell_volume [864.9770]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0050 0.5534 0.9985 1
Hg Hg1 4 0.2106 0.9128 0.5433 1
Hg Hg2 4 0.2267 0.2067 0.8589 1
C C3 4 0.1106 0.9584 0.7983 1
C C4 4 0.1497 0.4413 0.2390 1
N N5 4 0.0486 0.9030 0.7096 1
N N6 4 0.1425 0.3833 0.3404 1
N N7 4 0.1614 0.0162 0.8937 1
N N8 4 0.1757 0.4986 0.1439 1
Cl Cl9 4 0.0696 0.2025 0.5977 1
Cl Cl10 4 0.1199 0.7040 0.4225 1
] | 1.905 | 0.245 | 0.4445 | 0.1808 |
MP | TlAgAs2PbS5 | data_[Tl2Ag2As4Pb2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0999]
_cell_length_b [8.2203]
_cell_length_c [9.2816]
_cell_angle_alpha [64.9235]
_cell_angle_beta [75.5552]
_cell_angle_gamma [65.5352]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlAgAs2PbS5]
_chemical_formula_sum '[Tl2 Ag2 As4 Pb2 S10]'
_cell_volume [507.4400]
_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
[
Tl Tl0 2 0.3041 0.1462 0.1358 1
Ag Ag1 2 0.1097 0.7560 0.0873 1
As As2 2 0.1107 0.0454 0.6271 1
As As3 2 0.4493 0.6166 0.8085 1
Pb Pb4 2 0.2486 0.4595 0.5927 1
S S5 2 0.1309 0.3084 0.4105 1
S S6 2 0.1834 0.5653 0.9083 1
S S7 2 0.2122 0.0803 0.8168 1
S S8 2 0.3681 0.8221 0.5490 1
S S9 2 0.3781 0.6511 0.2474 1
] | 1.5 | 0.0 | 0.3936 | 0.0 |
MP | HClO4 | data_[H16Cl16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pca2_1]
_cell_length_a [9.1587]
_cell_length_b [16.1891]
_cell_length_c [8.8581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [HClO4]
_chemical_formula_sum '[H16 Cl16 O64]'
_cell_volume [1313.4142]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0180 0.7647 0.6681 1
H H1 4 0.0197 0.2681 0.6744 1
H H2 4 0.2345 0.4996 0.6093 1
H H3 4 0.2391 0.9873 0.8697 1
Cl Cl4 4 0.0404 0.0098 0.7472 1
Cl Cl5 4 0.0418 0.5102 0.7484 1
Cl Cl6 4 0.2041 0.2508 0.5269 1
Cl Cl7 4 0.2157 0.7504 0.5385 1
O O8 4 0.0060 0.9241 0.7315 1
O O9 4 0.0276 0.4228 0.7650 1
O O10 4 0.0818 0.9404 0.2937 1
O O11 4 0.0914 0.4482 0.2090 1
O O12 4 0.1138 0.2103 0.4180 1
O O13 4 0.1143 0.7397 0.6921 1
O O14 4 0.1175 0.2429 0.6906 1
O O15 4 0.1200 0.5494 0.8683 1
O O16 4 0.1201 0.0444 0.6241 1
O O17 4 0.1276 0.7221 0.4161 1
O O18 4 0.1379 0.5261 0.5926 1
O O19 4 0.1474 0.0173 0.8965 1
O O20 4 0.1643 0.2067 0.0601 1
O O21 4 0.1644 0.6968 0.0741 1
O O22 4 0.2243 0.3372 0.4998 1
O O23 4 0.2445 0.8359 0.0303 1
] | 4.834 | 0.019 | 0.6647 | 0.0254 |
MP | Ba2WO3F4 | data_[Ba8W4O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.7443]
_cell_length_b [9.5735]
_cell_length_c [7.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba2WO3F4]
_chemical_formula_sum '[Ba8 W4 O12 F16]'
_cell_volume [665.4824]
_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 0.1721 0.3266 0.8901 1
Ba Ba1 4 0.3807 0.1204 0.5548 1
W W2 4 0.4986 0.4729 0.5077 1
O O3 4 0.0127 0.0625 0.7616 1
O O4 4 0.0979 0.1821 0.1612 1
O O5 4 0.3235 0.4076 0.3757 1
F F6 4 0.0586 0.4632 0.5019 1
F F7 4 0.1875 0.0879 0.6539 1
F F8 4 0.3758 0.1481 0.1740 1
F F9 4 0.4151 0.3340 0.8582 1
] | 3.975 | 0.02 | 0.6162 | 0.0264 |
MP | Rb3AlO3 | data_[Rb12Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3373]
_cell_length_b [11.6543]
_cell_length_c [6.8965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3AlO3]
_chemical_formula_sum '[Rb12 Al4 O12]'
_cell_volume [571.5385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2003 0.5000 1
Rb Rb1 4 0.0000 0.2652 0.0000 1
Rb Rb2 4 0.1294 0.5000 0.3459 1
Al Al3 4 0.1556 0.0000 0.1465 1
O O4 8 0.2275 0.3744 0.7383 1
O O5 4 0.1001 0.0000 0.8690 1
] | 2.651 | 0.0 | 0.5192 | 0.0 |
MP | NaV2O4 | data_[Na4V8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.0040]
_cell_length_b [9.2457]
_cell_length_c [10.7506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaV2O4]
_chemical_formula_sum '[Na4 V8 O16]'
_cell_volume [298.5844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.4941 0.1512 1
Na Na1 2 0.0000 0.9954 0.3464 1
V V2 2 0.0000 0.3161 0.3873 1
V V3 2 0.0000 0.3302 0.8951 1
V V4 2 0.0000 0.8143 0.1082 1
V V5 2 0.0000 0.8263 0.6050 1
O O6 2 0.0000 0.0451 0.6507 1
O O7 2 0.0000 0.1440 0.9739 1
O O8 2 0.0000 0.2315 0.2196 1
O O9 2 0.0000 0.3245 0.5750 1
O O10 2 0.0000 0.5342 0.8508 1
O O11 2 0.0000 0.6318 0.5142 1
O O12 2 0.0000 0.7269 0.2825 1
O O13 2 0.0000 0.8249 0.9302 1
] | 0.487 | 0.011 | 0.2015 | 0.0164 |
MP | CsGa5(HgSe3)4 | data_[Cs1Ga5Hg4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1403]
_cell_length_b [9.1551]
_cell_length_c [9.2072]
_cell_angle_alpha [107.1428]
_cell_angle_beta [108.0747]
_cell_angle_gamma [107.4143]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsGa5(HgSe3)4]
_chemical_formula_sum '[Cs1 Ga5 Hg4 Se12]'
_cell_volume [631.8490]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.9975 0.9966 0.9960 1
Ga Ga1 1 0.0173 0.1865 0.5559 1
Ga Ga2 1 0.3294 0.9342 0.4809 1
Ga Ga3 1 0.4836 0.3342 0.9415 1
Ga Ga4 1 0.5614 0.0266 0.1881 1
Ga Ga5 1 0.9380 0.4876 0.3400 1
Hg Hg6 1 0.1903 0.5642 0.0202 1
Hg Hg7 1 0.4000 0.6354 0.7140 1
Hg Hg8 1 0.6305 0.7082 0.3966 1
Hg Hg9 1 0.7094 0.3951 0.6303 1
Se Se10 1 0.0666 0.6980 0.2446 1
Se Se11 1 0.1385 0.3673 0.4334 1
Se Se12 1 0.2331 0.0828 0.6860 1
Se Se13 1 0.3081 0.8116 0.9350 1
Se Se14 1 0.3772 0.4162 0.1467 1
Se Se15 1 0.4271 0.1337 0.3623 1
Se Se16 1 0.5574 0.8793 0.6349 1
Se Se17 1 0.6388 0.5526 0.8796 1
Se Se18 1 0.6962 0.2344 0.0827 1
Se Se19 1 0.7863 0.9397 0.2932 1
Se Se20 1 0.8836 0.6386 0.5639 1
Se Se21 1 0.9244 0.2719 0.7689 1
] | 0.807 | 0.0 | 0.2774 | 0.0 |
MP | Li3Sn2(PO4)3 | data_[Li12Sn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7727]
_cell_length_b [8.9090]
_cell_length_c [15.6154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Sn2(PO4)3]
_chemical_formula_sum '[Li12 Sn8 P12 O48]'
_cell_volume [1028.2724]
_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 0.0228 0.2233 0.8367 1
Li Li1 4 0.3967 0.6102 0.8107 1
Li Li2 4 0.3994 0.2256 0.7539 1
Sn Sn3 4 0.1516 0.5560 0.9029 1
Sn Sn4 4 0.3010 0.5299 0.5716 1
P P5 4 0.0592 0.0992 0.1730 1
P P6 4 0.2544 0.5917 0.1470 1
P P7 4 0.4386 0.2386 0.4840 1
O O8 4 0.0328 0.7426 0.3143 1
O O9 4 0.0796 0.0134 0.9066 1
O O10 4 0.0886 0.5590 0.1585 1
O O11 4 0.1570 0.0045 0.2738 1
O O12 4 0.1690 0.6326 0.0307 1
O O13 4 0.2019 0.1499 0.1512 1
O O14 4 0.2527 0.1613 0.4505 1
O O15 4 0.3424 0.7336 0.2102 1
O O16 4 0.3845 0.0404 0.6812 1
O O17 4 0.4050 0.6279 0.9414 1
O O18 4 0.4463 0.2206 0.8920 1
O O19 4 0.4609 0.1273 0.0517 1
] | 2.506 | 0.035 | 0.5061 | 0.0411 |
MP | BAs | data_[B2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.3909]
_cell_length_b [3.3909]
_cell_length_c [5.6095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BAs]
_chemical_formula_sum '[B2 As2]'
_cell_volume [55.8595]
_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 0.3333 0.6667 0.3747 1
As As1 2 0.3333 0.6667 0.0003 1
] | 1.143 | 0.09 | 0.3397 | 0.0857 |
MP | Na2Ti2O5 | data_[Na8Ti8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.7200]
_cell_length_b [5.5147]
_cell_length_c [16.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2Ti2O5]
_chemical_formula_sum '[Na8 Ti8 O20]'
_cell_volume [615.7586]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0990 0.2152 0.5563 1
Ti Ti1 8 0.1037 0.2979 0.3498 1
O O2 8 0.0607 0.2161 0.0724 1
O O3 8 0.1576 0.3718 0.8633 1
O O4 4 0.0000 0.2266 0.2500 1
] | 3.868 | 0.013 | 0.6095 | 0.0188 |
MP | Li2Cr(FeO3)2 | data_[Li6Cr3Fe6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6853]
_cell_length_b [6.6924]
_cell_length_c [8.3739]
_cell_angle_alpha [71.3017]
_cell_angle_beta [71.2322]
_cell_angle_gamma [82.9860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr(FeO3)2]
_chemical_formula_sum '[Li6 Cr3 Fe6 O18]'
_cell_volume [335.9358]
_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 2 0.0004 0.3332 0.1695 1
Li Li1 2 0.3366 0.9989 0.1678 1
Li Li2 2 0.3378 0.6648 0.4985 1
Cr Cr3 2 0.0004 0.6684 0.3335 1
Cr Cr4 1 0.0000 0.0000 0.0000 1
Fe Fe5 2 0.3320 0.0007 0.6650 1
Fe Fe6 2 0.3330 0.3338 0.3338 1
Fe Fe7 2 0.3337 0.6634 0.9999 1
O O8 2 0.0111 0.0115 0.7668 1
O O9 2 0.0188 0.6838 0.0822 1
O O10 2 0.0204 0.3538 0.4135 1
O O11 2 0.3118 0.9820 0.9230 1
O O12 2 0.3137 0.6453 0.2567 1
O O13 2 0.3227 0.3241 0.5649 1
O O14 2 0.3414 0.3418 0.1037 1
O O15 2 0.3509 0.0196 0.4108 1
O O16 2 0.3536 0.6855 0.7439 1
] | 0.091 | 0.099 | 0.0599 | 0.0922 |
MP | NaSr6H17Pd2O17 | data_[Na4Sr24H68Pd8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0350]
_cell_length_b [19.7601]
_cell_length_c [13.6817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaSr6H17Pd2O17]
_chemical_formula_sum '[Na4 Sr24 H68 Pd8 O68]'
_cell_volume [1901.8754]
_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 0.2479 0.0002 0.7481 1
Sr Sr1 4 0.0519 0.7142 0.7489 1
Sr Sr2 4 0.0644 0.0867 0.5511 1
Sr Sr3 4 0.0824 0.0853 0.9359 1
Sr Sr4 4 0.4171 0.5856 0.4356 1
Sr Sr5 4 0.4378 0.5836 0.0568 1
Sr Sr6 4 0.4484 0.2141 0.2478 1
H H7 4 0.0045 0.5704 0.3617 1
H H8 4 0.0206 0.1332 0.2704 1
H H9 4 0.0245 0.0567 0.3669 1
H H10 4 0.1305 0.5732 0.7457 1
H H11 4 0.1368 0.6778 0.3505 1
H H12 4 0.1754 0.6652 0.1331 1
H H13 4 0.1848 0.1645 0.3744 1
H H14 4 0.1881 0.1552 0.1278 1
H H15 4 0.2304 0.5115 0.8663 1
Pd Pd16 4 0.2417 0.7464 0.5014 1
Pd Pd17 4 0.2583 0.2461 0.0008 1
H H18 4 0.3113 0.6554 0.6280 1
H H19 4 0.3166 0.6639 0.8763 1
H H20 4 0.3255 0.1654 0.6328 1
H H21 4 0.3634 0.1775 0.8512 1
H H22 4 0.3744 0.0713 0.2489 1
H H23 4 0.4775 0.5551 0.8694 1
H H24 4 0.4800 0.6327 0.7710 1
H H25 4 0.4948 0.0706 0.8621 1
O O26 4 0.0029 0.0838 0.7434 1
O O27 4 0.0758 0.5425 0.4076 1
O O28 4 0.0957 0.1674 0.2357 1
O O29 4 0.1039 0.5746 0.1268 1
O O30 4 0.2289 0.6528 0.5673 1
O O31 4 0.2370 0.6605 0.9352 1
O O32 4 0.2412 0.1995 0.8664 1
O O33 4 0.2418 0.2058 0.6338 1
O O34 4 0.2487 0.5004 0.9349 1
O O35 4 0.2567 0.7063 0.1348 1
O O36 4 0.2586 0.7001 0.3667 1
O O37 4 0.2661 0.1614 0.4332 1
O O38 4 0.2703 0.1528 0.0674 1
O O39 4 0.3926 0.0714 0.6234 1
O O40 4 0.4038 0.6669 0.7369 1
O O41 4 0.4224 0.0427 0.9070 1
O O42 4 0.4928 0.5850 0.2465 1
] | 1.514 | 0.015 | 0.3956 | 0.021 |
MP | NaTl2Sn | data_[Na2Tl4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.7813]
_cell_length_b [13.1468]
_cell_length_c [18.4675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaTl2Sn]
_chemical_formula_sum '[Na2 Tl4 Sn2]'
_cell_volume [2860.3589]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.2364 0.5000 0.5000 1
Sn Sn2 2 0.0000 0.5000 0.5000 1
] | 0.072 | 0.97 | 0.05 | 0.4462 |
MP | NaNO2 | data_[Na2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.6324]
_cell_length_b [5.4845]
_cell_length_c [5.6107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [NaNO2]
_chemical_formula_sum '[Na2 N2 O4]'
_cell_volume [111.7756]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.4143 1
N N1 2 0.0000 0.0000 0.8762 1
O O2 4 0.0000 0.1951 0.9992 1
] | 2.449 | 0.01 | 0.5008 | 0.0152 |
MP | SiP2O7 | data_[Si4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.7337]
_cell_length_b [7.7337]
_cell_length_c [7.7337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [SiP2O7]
_chemical_formula_sum '[Si4 P8 O28]'
_cell_volume [462.5476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.0000 1
P P1 8 0.1190 0.6190 0.8810 1
O O2 24 0.0609 0.6952 0.3988 1
O O3 4 0.0000 0.0000 0.5000 1
] | 5.456 | 0.032 | 0.6951 | 0.0383 |
MP | MgS | data_[Mg4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2290]
_cell_length_b [5.2290]
_cell_length_c [5.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgS]
_chemical_formula_sum '[Mg4 S4]'
_cell_volume [142.9740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
] | 2.757 | 0.0 | 0.5283 | 0.0 |
MP | LiAs3H2O9 | data_[Li4As12H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8397]
_cell_length_b [8.8154]
_cell_length_c [10.3043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiAs3H2O9]
_chemical_formula_sum '[Li4 As12 H8 O36]'
_cell_volume [782.5566]
_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 0.1248 0.6059 0.0082 1
As As1 4 0.0963 0.2375 0.3588 1
As As2 4 0.4214 0.1199 0.4064 1
As As3 4 0.4300 0.6829 0.7559 1
H H4 4 0.1600 0.7356 0.7867 1
H H5 4 0.2383 0.0821 0.0313 1
O O6 4 0.0667 0.1142 0.4654 1
O O7 4 0.0712 0.7219 0.8091 1
O O8 4 0.1501 0.0784 0.9299 1
O O9 4 0.2154 0.1689 0.2885 1
O O10 4 0.2622 0.7235 0.1945 1
O O11 4 0.3747 0.5600 0.9723 1
O O12 4 0.4080 0.0172 0.2389 1
O O13 4 0.4227 0.2293 0.5646 1
O O14 4 0.4796 0.2023 0.8531 1
] | 2.812 | 0.0 | 0.5329 | 0.0 |
MP | CaMnO3 | data_[Ca4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3990]
_cell_length_b [7.5715]
_cell_length_c [5.3334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaMnO3]
_chemical_formula_sum '[Ca4 Mn4 O12]'
_cell_volume [218.0204]
_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 0.0438 0.2500 0.9918 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2080 0.5401 0.2060 1
O O3 4 0.0185 0.7500 0.5777 1
] | 0.469 | 0.035 | 0.1965 | 0.0411 |
MP | Ba5Hf4S13 | data_[Ba10Hf8S26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0041]
_cell_length_b [5.0041]
_cell_length_c [45.7625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba5Hf4S13]
_chemical_formula_sum '[Ba10 Hf8 S26]'
_cell_volume [1145.9321]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.2890 1
Ba Ba1 4 0.0000 0.0000 0.3925 1
Ba Ba2 2 0.0000 0.0000 0.5000 1
Hf Hf3 4 0.0000 0.0000 0.0553 1
Hf Hf4 4 0.0000 0.0000 0.1662 1
S S5 8 0.0000 0.5000 0.0548 1
S S6 8 0.0000 0.5000 0.1634 1
S S7 4 0.0000 0.0000 0.1098 1
S S8 4 0.0000 0.0000 0.2205 1
S S9 2 0.0000 0.0000 0.0000 1
] | 0.55 | 0.026 | 0.2182 | 0.0325 |
MP | Sn2P2O7 | data_[Sn8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0849]
_cell_length_b [9.6771]
_cell_length_c [9.5356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn2P2O7]
_chemical_formula_sum '[Sn8 P8 O28]'
_cell_volume [643.9016]
_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 8 0.0009 0.3073 0.4945 1
P P1 8 0.2023 0.0230 0.2150 1
O O2 8 0.1570 0.4816 0.6419 1
O O3 8 0.1689 0.1186 0.6475 1
O O4 8 0.2402 0.3621 0.8832 1
O O5 4 0.0000 0.0852 0.2500 1
] | 2.893 | 0.058 | 0.5396 | 0.061 |
MP | VFeO4 | data_[V4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8851]
_cell_length_b [6.1898]
_cell_length_c [7.8649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [VFeO4]
_chemical_formula_sum '[V4 Fe4 O16]'
_cell_volume [286.4995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.2500 0.3876 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0317 0.2581 1
O O3 8 0.2308 0.2500 0.9971 1
] | 1.764 | 0.078 | 0.4278 | 0.0768 |
MP | C3F2 | data_[C144F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.6213]
_cell_length_b [20.4556]
_cell_length_c [11.0208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [C3F2]
_chemical_formula_sum '[C144 F96]'
_cell_volume [3070.7641]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 16 0.0145 0.3225 0.2534 1
C C1 16 0.0226 0.0306 0.4463 1
C C2 16 0.0327 0.0276 0.2250 1
C C3 16 0.0488 0.0146 0.0011 1
C C4 16 0.0491 0.2940 0.1473 1
C C5 16 0.0495 0.0591 0.3366 1
C C6 16 0.0705 0.3199 0.3591 1
C C7 16 0.0851 0.0418 0.1118 1
C C8 16 0.1098 0.0133 0.8985 1
F F9 16 0.0067 0.2064 0.5466 1
F F10 16 0.0241 0.3411 0.4599 1
F F11 16 0.0431 0.0605 0.5521 1
F F12 16 0.0758 0.1505 0.7557 1
F F13 16 0.0853 0.4794 0.2978 1
F F14 16 0.0900 0.1195 0.3432 1
] | 2.95 | 0.287 | 0.5442 | 0.2024 |
MP | Dy2Zr2O7 | data_[Dy16Zr16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5868]
_cell_length_b [10.5868]
_cell_length_c [10.5868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Dy2Zr2O7]
_chemical_formula_sum '[Dy16 Zr16 O56]'
_cell_volume [1186.5795]
_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
[
Dy Dy0 16 0.1250 0.1250 0.1250 1
Zr Zr1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2839 1
O O3 8 0.0000 0.0000 0.0000 1
] | 2.748 | 0.036 | 0.5275 | 0.042 |
MP | Na2ScCuF6 | data_[Na8Sc4Cu4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3980]
_cell_length_b [8.3980]
_cell_length_c [8.3980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2ScCuF6]
_chemical_formula_sum '[Na8 Sc4 Cu4 F24]'
_cell_volume [592.2786]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2403 1
] | 0.106 | 0.196 | 0.0673 | 0.1537 |
MP | BaNpPH2O7 | data_[Ba4Np4P4H8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Np 1.3600 1.7500 1.0000
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 [6.9788]
_cell_length_b [7.1185]
_cell_length_c [13.3135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaNpPH2O7]
_chemical_formula_sum '[Ba4 Np4 P4 H8 O28]'
_cell_volume [646.3712]
_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 0.0707 0.5522 0.8530 1
Np Np1 4 0.4744 0.7307 0.6786 1
P P2 4 0.4176 0.2165 0.5774 1
H H3 4 0.1068 0.5665 0.4703 1
H H4 4 0.1542 0.0379 0.8754 1
O O5 4 0.0752 0.5667 0.3954 1
O O6 4 0.2058 0.7323 0.1718 1
O O7 4 0.2077 0.1555 0.5310 1
O O8 4 0.2491 0.2041 0.8045 1
O O9 4 0.4310 0.1042 0.1466 1
O O10 4 0.4523 0.7397 0.0024 1
O O11 4 0.4767 0.5645 0.8411 1
] | 0.074 | 0.011 | 0.0511 | 0.0164 |
MP | MgO | data_[Mg2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.3471]
_cell_length_b [3.3471]
_cell_length_c [5.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg2 O2]'
_cell_volume [48.5413]
_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 0.3333 0.6667 0.0006 1
O O1 2 0.3333 0.6667 0.4040 1
] | 3.37 | 0.118 | 0.576 | 0.1053 |
MP | Rb14ZnGe16 | data_[Rb28Zn2Ge32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [21.3183]
_cell_length_b [7.3733]
_cell_length_c [14.7270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Rb14ZnGe16]
_chemical_formula_sum '[Rb28 Zn2 Ge32]'
_cell_volume [2314.8826]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0904 0.5374 0.3901 1
Rb Rb1 4 0.1136 0.9852 0.8676 1
Rb Rb2 4 0.1452 0.5676 0.1346 1
Rb Rb3 4 0.1548 0.3033 0.6358 1
Rb Rb4 4 0.1578 0.0446 0.3151 1
Rb Rb5 4 0.2484 0.1477 0.0440 1
Rb Rb6 2 0.0000 0.4638 0.0043 1
Rb Rb7 2 0.0000 0.5817 0.7130 1
Zn Zn8 2 0.0000 0.0270 0.3854 1
Ge Ge9 4 0.0618 0.0338 0.1102 1
Ge Ge10 4 0.0630 0.9280 0.5344 1
Ge Ge11 4 0.1411 0.4853 0.8734 1
Ge Ge12 4 0.2149 0.6667 0.7661 1
Ge Ge13 4 0.2407 0.6446 0.9377 1
Ge Ge14 4 0.2489 0.6416 0.3331 1
Ge Ge15 2 0.0000 0.0537 0.6687 1
Ge Ge16 2 0.0000 0.2192 0.2297 1
Ge Ge17 2 0.0000 0.2439 0.5259 1
Ge Ge18 2 0.0000 0.8467 0.2288 1
] | 1.065 | 0.0 | 0.3264 | 0.0 |
MP | La2Pd2O5 | data_[La4Pd4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.7531]
_cell_length_b [6.7531]
_cell_length_c [5.6667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [La2Pd2O5]
_chemical_formula_sum '[La4 Pd4 O10]'
_cell_volume [258.4224]
_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 0.1076 0.2620 0.0000 1
Pd Pd1 4 0.3090 0.4054 0.5000 1
O O2 8 0.1993 0.5966 0.2426 1
O O3 2 0.0000 0.0000 0.2500 1
] | 1.179 | 0.0 | 0.3457 | 0.0 |
MP | VCdClO3 | data_[V4Cd4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0961]
_cell_length_b [3.7015]
_cell_length_c [6.9996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VCdClO3]
_chemical_formula_sum '[V4 Cd4 Cl4 O12]'
_cell_volume [417.0286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0035 0.7500 0.3192 1
Cd Cd1 4 0.1681 0.2500 0.0763 1
Cl Cl2 4 0.2319 0.2500 0.4425 1
O O3 4 0.0082 0.2500 0.3958 1
O O4 4 0.0793 0.2500 0.8209 1
O O5 4 0.0930 0.7500 0.1834 1
] | 2.698 | 0.008 | 0.5232 | 0.0128 |
MP | AsXeF11 | data_[As4Xe4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1582]
_cell_length_b [16.6832]
_cell_length_c [8.3078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsXeF11]
_chemical_formula_sum '[As4 Xe4 F44]'
_cell_volume [852.5511]
_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
[
As As0 4 0.3962 0.1058 0.2992 1
Xe Xe1 4 0.2033 0.6063 0.7523 1
F F2 4 0.0725 0.6923 0.6202 1
F F3 4 0.1054 0.0790 0.7219 1
F F4 4 0.1620 0.6877 0.9214 1
F F5 4 0.1717 0.0395 0.3561 1
F F6 4 0.1819 0.5516 0.5416 1
F F7 4 0.2620 0.1214 0.1122 1
F F8 4 0.2661 0.1866 0.3858 1
F F9 4 0.3757 0.6599 0.2526 1
F F10 4 0.4744 0.6591 0.6906 1
F F11 4 0.4763 0.5829 0.0050 1
F F12 4 0.4879 0.5139 0.2720 1
] | 2.031 | 0.0 | 0.4586 | 0.0 |
MP | Li2Si2WO7 | data_[Li4Si4W2O14]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4406]
_cell_length_b [6.1716]
_cell_length_c [8.7750]
_cell_angle_alpha [70.4618]
_cell_angle_beta [87.0044]
_cell_angle_gamma [84.8014]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Si2WO7]
_chemical_formula_sum '[Li4 Si4 W2 O14]'
_cell_volume [276.4591]
_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 0.2525 0.8098 0.5314 1
Li Li1 2 0.2915 0.9416 0.1457 1
Si Si2 2 0.2099 0.7999 0.8695 1
Si Si3 2 0.3083 0.2714 0.6593 1
W W4 2 0.2347 0.4202 0.2797 1
O O5 2 0.0660 0.1763 0.2024 1
O O6 2 0.1094 0.4847 0.6541 1
O O7 2 0.2187 0.6808 0.0644 1
O O8 2 0.2586 0.1697 0.5115 1
O O9 2 0.2862 0.0681 0.8416 1
O O10 2 0.3990 0.6760 0.3533 1
O O11 2 0.4221 0.6978 0.7702 1
] | 2.837 | 0.043 | 0.535 | 0.0483 |
MP | Na5LiMn2P2(CO7)2 | data_[Na10Li2Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1600]
_cell_length_b [8.9606]
_cell_length_c [13.6249]
_cell_angle_alpha [90.2352]
_cell_angle_beta [90.1196]
_cell_angle_gamma [90.2004]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5LiMn2P2(CO7)2]
_chemical_formula_sum '[Na10 Li2 Mn4 P4 C4 O28]'
_cell_volume [629.9643]
_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 0.2398 0.0831 0.8750 1
Na Na1 1 0.2398 0.0820 0.3758 1
Na Na2 1 0.2473 0.7411 0.7476 1
Na Na3 1 0.2477 0.7418 0.2502 1
Na Na4 1 0.2477 0.7416 0.0012 1
Na Na5 1 0.7518 0.2586 0.9993 1
Na Na6 1 0.7520 0.2588 0.4988 1
Na Na7 1 0.7523 0.2585 0.2510 1
Na Na8 1 0.7523 0.2589 0.7508 1
Na Na9 1 0.7601 0.9159 0.6231 1
Li Li10 1 0.2401 0.7332 0.5035 1
Li Li11 1 0.7558 0.9146 0.1251 1
Mn Mn12 1 0.2219 0.3619 0.6248 1
Mn Mn13 1 0.2225 0.3615 0.1253 1
Mn Mn14 1 0.7775 0.6398 0.8751 1
Mn Mn15 1 0.7788 0.6408 0.3761 1
P P16 1 0.2978 0.4108 0.8752 1
P P17 1 0.2990 0.4133 0.3765 1
P P18 1 0.7025 0.5935 0.1253 1
P P19 1 0.7028 0.5909 0.6235 1
C C20 1 0.2636 0.0568 0.6224 1
C C21 1 0.2652 0.0550 0.1252 1
C C22 1 0.7348 0.9391 0.3763 1
C C23 1 0.7355 0.9401 0.8747 1
O O24 1 0.0293 0.1072 0.1250 1
O O25 1 0.0373 0.1204 0.6246 1
O O26 1 0.1773 0.5691 0.8750 1
O O27 1 0.1834 0.5734 0.3806 1
O O28 1 0.2111 0.3234 0.2839 1
O O29 1 0.2147 0.3186 0.9666 1
O O30 1 0.2152 0.3187 0.7831 1
O O31 1 0.2166 0.3186 0.4669 1
O O32 1 0.2833 0.9121 0.6178 1
O O33 1 0.3067 0.9126 0.1253 1
O O34 1 0.3994 0.5773 0.6185 1
O O35 1 0.4015 0.5729 0.1252 1
O O36 1 0.4627 0.1466 0.1254 1
O O37 1 0.4705 0.1408 0.6252 1
O O38 1 0.5283 0.8549 0.3778 1
O O39 1 0.5289 0.8562 0.8743 1
O O40 1 0.5994 0.4280 0.8755 1
O O41 1 0.6009 0.4283 0.3749 1
O O42 1 0.7132 0.0838 0.3748 1
O O43 1 0.7145 0.0847 0.8748 1
O O44 1 0.7808 0.6815 0.7167 1
O O45 1 0.7835 0.6880 0.0345 1
O O46 1 0.7851 0.6880 0.2164 1
O O47 1 0.7998 0.6820 0.5339 1
O O48 1 0.8181 0.4309 0.6251 1
O O49 1 0.8247 0.4349 0.1249 1
O O50 1 0.9624 0.8774 0.3763 1
O O51 1 0.9626 0.8779 0.8748 1
] | 3.629 | 0.016 | 0.594 | 0.0221 |
MP | Tm(AlC)3 | data_[Tm2Al6C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4142]
_cell_length_b [3.4142]
_cell_length_c [17.2129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tm(AlC)3]
_chemical_formula_sum '[Tm2 Al6 C6]'
_cell_volume [173.7642]
_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
[
Tm Tm0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.3333 0.6667 0.1325 1
Al Al2 2 0.3333 0.6667 0.7500 1
C C3 4 0.3333 0.6667 0.5911 1
C C4 2 0.3333 0.6667 0.2500 1
] | 0.053 | 0.0 | 0.0394 | 0.0 |
MP | Cr3(P2O7)2 | data_[Cr6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8004]
_cell_length_b [8.0237]
_cell_length_c [12.8968]
_cell_angle_alpha [89.5692]
_cell_angle_beta [89.7466]
_cell_angle_gamma [87.8465]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr3(P2O7)2]
_chemical_formula_sum '[Cr6 P8 O28]'
_cell_volume [496.3701]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.2342 0.0090 0.2677 1
Cr Cr1 2 0.2851 0.5104 0.2376 1
Cr Cr2 1 0.0000 0.0000 0.5000 1
Cr Cr3 1 0.5000 0.5000 0.0000 1
P P4 2 0.0281 0.2505 0.0624 1
P P5 2 0.2334 0.7061 0.6505 1
P P6 2 0.2415 0.2381 0.8441 1
P P7 2 0.4945 0.7474 0.4387 1
O O8 2 0.0179 0.5814 0.6784 1
O O9 2 0.0400 0.7205 0.2076 1
O O10 2 0.0593 0.1181 0.1436 1
O O11 2 0.1043 0.8878 0.6381 1
O O12 2 0.1875 0.1781 0.9617 1
O O13 2 0.1914 0.4117 0.0923 1
O O14 2 0.2114 0.2070 0.5338 1
O O15 2 0.2696 0.7019 0.9667 1
O O16 2 0.3161 0.9109 0.4151 1
O O17 2 0.3443 0.6609 0.5355 1
O O18 2 0.4083 0.4026 0.8596 1
O O19 2 0.4094 0.1004 0.7936 1
O O20 2 0.4745 0.6245 0.3515 1
O O21 2 0.4858 0.7031 0.7234 1
] | 1.411 | 0.001 | 0.3811 | 0.0024 |
MP | K2Te(MoO5)3 | data_[K8Te4Mo12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3575]
_cell_length_b [9.6888]
_cell_length_c [16.7298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Te(MoO5)3]
_chemical_formula_sum '[K8 Te4 Mo12 O60]'
_cell_volume [1569.5065]
_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 0.2357 0.6379 0.7577 1
K K1 4 0.4163 0.1330 0.1010 1
Te Te2 4 0.0628 0.1440 0.4367 1
Mo Mo3 4 0.0810 0.2483 0.1582 1
Mo Mo4 4 0.2487 0.7450 0.0087 1
Mo Mo5 4 0.3126 0.0017 0.6610 1
O O6 4 0.0054 0.7167 0.2719 1
O O7 4 0.0625 0.6978 0.4468 1
O O8 4 0.0899 0.1875 0.8990 1
O O9 4 0.1033 0.5253 0.8998 1
O O10 4 0.1290 0.6353 0.0846 1
O O11 4 0.1621 0.1482 0.5562 1
O O12 4 0.1893 0.0932 0.7091 1
O O13 4 0.2030 0.1161 0.1773 1
O O14 4 0.3105 0.6231 0.5831 1
O O15 4 0.3272 0.7283 0.4331 1
O O16 4 0.3362 0.1582 0.3941 1
O O17 4 0.3505 0.5868 0.0663 1
O O18 4 0.3687 0.2188 0.8997 1
O O19 4 0.3741 0.6210 0.2418 1
O O20 4 0.4462 0.1219 0.6822 1
] | 1.405 | 0.382 | 0.3803 | 0.2469 |
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