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 | CuH4C3ClO2 | data_[Cu8H32C24Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.3603]
_cell_length_b [20.7331]
_cell_length_c [8.8004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH4C3ClO2]
_chemical_formula_sum '[Cu8 H32 C24 Cl8 O16]'
_cell_volume [1160.4974]
_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 0.1284 0.1784 0.1549 1
H H1 8 0.0915 0.5741 0.3770 1
H H2 8 0.1085 0.0077 0.6034 1
H H3 8 0.1571 0.1494 0.8755 1
H H4 8 0.1913 0.6422 0.4943 1
C C5 8 0.0575 0.6143 0.4531 1
C C6 8 0.1355 0.1178 0.9732 1
C C7 8 0.1989 0.5680 0.9895 1
Cl Cl8 8 0.0476 0.7240 0.1527 1
O O9 8 0.0531 0.5644 0.8954 1
O O10 8 0.2211 0.5282 0.1065 1
] | 2.611 | 0.151 | 0.5156 | 0.1268 |
MP | SrTiF5 | data_[Sr8Ti8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2506]
_cell_length_b [7.4056]
_cell_length_c [15.0152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrTiF5]
_chemical_formula_sum '[Sr8 Ti8 F40]'
_cell_volume [803.4361]
_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 0.0028 0.1523 0.6347 1
Sr Sr1 4 0.3093 0.1525 0.9145 1
Ti Ti2 4 0.1892 0.6809 0.6252 1
Ti Ti3 4 0.4932 0.6176 0.8378 1
F F4 4 0.0001 0.5116 0.3922 1
F F5 4 0.0310 0.6920 0.2072 1
F F6 4 0.0385 0.6777 0.0323 1
F F7 4 0.2997 0.0083 0.4011 1
F F8 4 0.3096 0.1633 0.7425 1
F F9 4 0.3166 0.2012 0.5678 1
F F10 4 0.3242 0.5607 0.7290 1
F F11 4 0.3456 0.6678 0.3518 1
F F12 4 0.3523 0.5784 0.5402 1
F F13 4 0.3873 0.6308 0.1442 1
] | 0.053 | 0.031 | 0.0394 | 0.0374 |
MP | NbCuO3 | data_[Nb8Cu8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7288]
_cell_length_b [8.7348]
_cell_length_c [6.8718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbCuO3]
_chemical_formula_sum '[Nb8 Cu8 O24]'
_cell_volume [583.9082]
_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
[
Nb Nb0 4 0.0000 0.2014 0.0000 1
Nb Nb1 4 0.2492 0.0000 0.7777 1
Cu Cu2 4 0.0000 0.1525 0.5000 1
Cu Cu3 4 0.2155 0.0000 0.2962 1
O O4 8 0.0920 0.1624 0.7412 1
O O5 8 0.1317 0.3382 0.1070 1
O O6 4 0.1292 0.0000 0.0567 1
O O7 4 0.1938 0.5000 0.4740 1
] | 0.959 | 0.018 | 0.3073 | 0.0243 |
MP | CrHO2 | data_[Cr4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8373]
_cell_length_b [6.1149]
_cell_length_c [5.2994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrHO2]
_chemical_formula_sum '[Cr4 H4 O8]'
_cell_volume [145.8843]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0023 0.6254 0.7569 1
H H1 4 0.4640 0.1244 0.2350 1
O O2 4 0.2193 0.6261 0.1590 1
O O3 4 0.2260 0.1231 0.1564 1
] | 2.826 | 0.001 | 0.5341 | 0.0024 |
MP | K2Ca2MgH2(SO4)4 | data_[K2Ca2Mg1H2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9635]
_cell_length_b [6.9942]
_cell_length_c [8.9360]
_cell_angle_alpha [100.0542]
_cell_angle_beta [104.6240]
_cell_angle_gamma [113.9666]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Ca2MgH2(SO4)4]
_chemical_formula_sum '[K2 Ca2 Mg1 H2 S4 O16]'
_cell_volume [365.4237]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2866 0.5188 0.5664 1
Ca Ca1 2 0.1253 0.8636 0.2477 1
Mg Mg2 1 0.5000 0.0000 0.0000 1
H H3 2 0.4622 0.6668 0.9191 1
S S4 2 0.0649 0.3128 0.1405 1
S S5 2 0.3128 0.0534 0.6422 1
O O6 2 0.0540 0.4964 0.2437 1
O O7 2 0.1379 0.8296 0.5318 1
O O8 2 0.1694 0.3770 0.0206 1
O O9 2 0.1723 0.8708 0.9582 1
O O10 2 0.1895 0.2286 0.2487 1
O O11 2 0.2194 0.1713 0.7296 1
O O12 2 0.4240 0.1788 0.5444 1
O O13 2 0.4875 0.0278 0.7689 1
] | 2.469 | 0.262 | 0.5027 | 0.1897 |
MP | CsTa(CuTe2)2 | data_[Cs4Ta4Cu8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.3637]
_cell_length_b [21.1302]
_cell_length_c [6.0554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsTa(CuTe2)2]
_chemical_formula_sum '[Cs4 Ta4 Cu8 Te16]'
_cell_volume [1070.1522]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2058 0.0616 0.0156 1
Ta Ta1 4 0.2052 0.3518 0.2592 1
Cu Cu2 4 0.0373 0.7529 0.7667 1
Cu Cu3 4 0.2062 0.3524 0.7593 1
Te Te4 4 0.0360 0.8560 0.0106 1
Te Te5 4 0.0514 0.6509 0.0122 1
Te Te6 4 0.1931 0.4536 0.0096 1
Te Te7 4 0.2125 0.2493 0.0023 1
] | 1.244 | 0.0 | 0.3561 | 0.0 |
MP | V3As2O9 | data_[V6As4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [9.0722]
_cell_length_b [9.0722]
_cell_length_c [4.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [V3As2O9]
_chemical_formula_sum '[V6 As4 O18]'
_cell_volume [393.8569]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1168 0.3832 0.3551 1
V V1 2 0.0000 0.0000 0.4300 1
As As2 4 0.2000 0.7000 0.7087 1
O O3 8 0.1202 0.1821 0.5296 1
O O4 4 0.0969 0.5969 0.4409 1
O O5 4 0.1292 0.3708 0.0121 1
O O6 2 0.0000 0.0000 0.0900 1
] | 2.636 | 0.057 | 0.5178 | 0.0602 |
MP | As12S13 | data_[As24S26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9345]
_cell_length_b [9.9470]
_cell_length_c [22.1800]
_cell_angle_alpha [87.3188]
_cell_angle_beta [87.2660]
_cell_angle_gamma [84.6464]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [As12S13]
_chemical_formula_sum '[As24 S26]'
_cell_volume [1739.3442]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 1 0.0015 0.6041 0.5964 1
As As1 1 0.0031 0.8463 0.6817 1
As As2 1 0.0369 0.7456 0.1014 1
As As3 1 0.0855 0.5467 0.2605 1
As As4 1 0.1193 0.2993 0.2851 1
As As5 1 0.1278 0.7022 0.9944 1
As As6 1 0.1296 0.3306 0.9900 1
As As7 1 0.1552 0.4069 0.1721 1
As As8 1 0.2242 0.4611 0.5285 1
As As9 1 0.2252 0.9964 0.7231 1
As As10 1 0.3055 0.8364 0.3352 1
As As11 1 0.3297 0.5954 0.3774 1
As As12 1 0.3738 0.4041 0.9194 1
As As13 1 0.3859 0.4788 0.2338 1
As As14 1 0.4845 0.4900 0.5781 1
As As15 1 0.6665 0.0424 0.3717 1
As As16 1 0.6742 0.9096 0.5821 1
As As17 1 0.7188 0.5627 0.6861 1
As As18 1 0.7576 0.3110 0.6584 1
As As19 1 0.7631 0.4236 0.8988 1
As As20 1 0.8470 0.2810 0.2398 1
As As21 1 0.8910 0.2773 0.8188 1
As As22 1 0.9147 0.9866 0.0734 1
As As23 1 0.9213 0.8082 0.5167 1
S S24 1 0.0661 0.4196 0.7698 1
S S25 1 0.0736 0.1115 0.8635 1
S S26 1 0.0788 0.9393 0.8183 1
S S27 1 0.1254 0.1008 0.1085 1
S S28 1 0.2059 0.6997 0.6430 1
S S29 1 0.2668 0.1385 0.0301 1
S S30 1 0.2787 0.8250 0.2290 1
S S31 1 0.3090 0.5003 0.0159 1
S S32 1 0.3203 0.6478 0.4790 1
S S33 1 0.4564 0.8717 0.7129 1
S S34 1 0.4628 0.3567 0.6703 1
S S35 1 0.4643 0.6904 0.1965 1
S S36 1 0.4658 0.0710 0.4542 1
S S37 1 0.4676 0.4779 0.7436 1
S S38 1 0.5527 0.7139 0.3480 1
S S39 1 0.5857 0.1080 0.5296 1
S S40 1 0.6048 0.2701 0.9453 1
S S41 1 0.7189 0.2976 0.3474 1
S S42 1 0.7334 0.0211 0.1569 1
S S43 1 0.7789 0.1686 0.7439 1
S S44 1 0.8725 0.0488 0.2308 1
S S45 1 0.8795 0.6461 0.0343 1
S S46 1 0.8980 0.5891 0.7642 1
S S47 1 0.9037 0.9908 0.4111 1
S S48 1 0.9267 0.3231 0.3901 1
S S49 1 0.9505 0.9694 0.5853 1
] | 0.208 | 0.234 | 0.1113 | 0.1749 |
MP | YAgTe2 | data_[Y1Ag1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.5265]
_cell_length_b [4.5265]
_cell_length_c [7.3146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YAgTe2]
_chemical_formula_sum '[Y1 Ag1 Te2]'
_cell_volume [129.7925]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.9862 1
Ag Ag1 1 0.3333 0.6667 0.3819 1
Te Te2 1 0.3333 0.6667 0.7646 1
Te Te3 1 0.6667 0.3333 0.2322 1
] | 1.084 | 0.017 | 0.3297 | 0.0232 |
MP | PrCuS2 | data_[Pr4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5469]
_cell_length_b [7.2507]
_cell_length_c [6.9202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrCuS2]
_chemical_formula_sum '[Pr4 Cu4 S8]'
_cell_volume [325.6164]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1905 0.0507 0.7998 1
Cu Cu1 4 0.4269 0.6647 0.9519 1
S S2 4 0.0870 0.7258 0.9988 1
S S3 4 0.4108 0.1147 0.2231 1
] | 1.068 | 0.0 | 0.327 | 0.0 |
MP | LiFeSiO4 | data_[Li12Fe12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [10.9567]
_cell_length_b [10.9567]
_cell_length_c [11.6648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li12 Fe12 Si12 O48]'
_cell_volume [1212.7377]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.5000 0.0092 1
Li Li1 3 0.0000 0.0000 0.1667 1
Li Li2 3 0.0000 0.5000 0.3333 1
Fe Fe3 6 0.0000 0.2497 0.3333 1
Fe Fe4 6 0.2468 0.4937 0.0000 1
Si Si5 6 0.0000 0.2519 0.8333 1
Si Si6 6 0.2524 0.5047 0.5000 1
O O7 12 0.0731 0.3821 0.9263 1
O O8 12 0.1003 0.2036 0.2298 1
O O9 12 0.1194 0.4179 0.4115 1
O O10 12 0.1965 0.5940 0.5761 1
] | 2.911 | 0.052 | 0.5411 | 0.056 |
MP | Na3CaAl4Si8ClO24 | data_[Na3Ca1Al4Si8Cl1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6943]
_cell_length_b [9.4176]
_cell_length_c [9.4372]
_cell_angle_alpha [80.4850]
_cell_angle_beta [65.9501]
_cell_angle_gamma [66.2773]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3CaAl4Si8ClO24]
_chemical_formula_sum '[Na3 Ca1 Al4 Si8 Cl1 O24]'
_cell_volume [571.7085]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1348 0.6489 0.0814 1
Na Na1 1 0.7714 0.0857 0.3473 1
Na Na2 1 0.8589 0.3478 0.9190 1
Ca Ca3 1 0.2175 0.9183 0.6463 1
Al Al4 1 0.1225 0.7432 0.4255 1
Al Al5 1 0.2851 0.2585 0.5789 1
Al Al6 1 0.5461 0.5766 0.7442 1
Al Al7 1 0.8661 0.4224 0.2543 1
Si Si8 1 0.1241 0.5816 0.7555 1
Si Si9 1 0.3381 0.2521 0.0715 1
Si Si10 1 0.4155 0.9284 0.2519 1
Si Si11 1 0.4581 0.4200 0.2499 1
Si Si12 1 0.5862 0.0710 0.7507 1
Si Si13 1 0.6625 0.7477 0.9311 1
Si Si14 1 0.7105 0.7525 0.4201 1
Si Si15 1 0.8760 0.2483 0.5769 1
Cl Cl16 1 0.0285 0.9871 0.9593 1
O O17 1 0.1031 0.3589 0.0989 1
O O18 1 0.1095 0.1811 0.5773 1
O O19 1 0.1251 0.7092 0.6142 1
O O20 1 0.1478 0.4156 0.7070 1
O O21 1 0.2127 0.8972 0.3735 1
O O22 1 0.2728 0.5887 0.2957 1
O O23 1 0.2965 0.5780 0.8150 1
O O24 1 0.3553 0.1046 0.1899 1
O O25 1 0.4371 0.2979 0.3938 1
O O26 1 0.4491 0.3553 0.1007 1
O O27 1 0.4512 0.0974 0.6469 1
O O28 1 0.4624 0.1927 0.8934 1
O O29 1 0.5444 0.8066 0.1097 1
O O30 1 0.5552 0.9049 0.3550 1
O O31 1 0.5564 0.7165 0.5910 1
O O32 1 0.5670 0.6379 0.8995 1
O O33 1 0.6506 0.8942 0.8123 1
O O34 1 0.6875 0.4228 0.1840 1
O O35 1 0.7387 0.3939 0.6946 1
O O36 1 0.8028 0.0980 0.6440 1
O O37 1 0.8283 0.6069 0.3033 1
O O38 1 0.8655 0.2868 0.4066 1
O O39 1 0.8744 0.8175 0.4247 1
O O40 1 0.9045 0.6474 0.9052 1
] | 4.826 | 0.01 | 0.6643 | 0.0152 |
MP | HoPaO4 | data_[Ho1Pa1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8038]
_cell_length_b [3.8038]
_cell_length_c [5.3737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HoPaO4]
_chemical_formula_sum '[Ho1 Pa1 O4]'
_cell_volume [77.7529]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 4 0.0000 0.5000 0.2586 1
] | 2.42 | 0.0 | 0.4981 | 0.0 |
MP | Cs2TlAsCl6 | data_[Cs8Tl4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1478]
_cell_length_b [11.1478]
_cell_length_c [11.1478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlAsCl6]
_chemical_formula_sum '[Cs8 Tl4 As4 Cl24]'
_cell_volume [1385.3830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2261 1
] | 2.063 | 0.015 | 0.462 | 0.021 |
MP | AlZnNi2 | data_[Al2Zn2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2345]
_cell_length_b [9.2646]
_cell_length_c [13.2134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AlZnNi2]
_chemical_formula_sum '[Al2 Zn2 Ni4]'
_cell_volume [1130.4628]
_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
[
Al Al0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.0000 1
Ni Ni2 4 0.0000 0.2409 0.0000 1
] | 0.012 | 2.268 | 0.0122 | 0.6971 |
MP | Cs6Br4O | data_[Cs36Br24O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.0553]
_cell_length_b [14.0553]
_cell_length_c [17.7349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs6Br4O]
_chemical_formula_sum '[Cs36 Br24 O6]'
_cell_volume [3034.1660]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 36 0.0285 0.8470 0.4044 1
Br Br1 18 0.0000 0.3766 0.7500 1
Br Br2 6 0.0000 0.0000 0.2500 1
O O3 6 0.0000 0.0000 0.0000 1
] | 1.814 | 0.0 | 0.4338 | 0.0 |
MP | Ba4Br6O | data_[Ba8Br12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.5172]
_cell_length_b [10.5172]
_cell_length_c [8.0388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba4Br6O]
_chemical_formula_sum '[Ba8 Br12 O2]'
_cell_volume [770.0528]
_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 6 0.1991 0.3983 0.0007 1
Ba Ba1 2 0.3333 0.6667 0.4190 1
Br Br2 6 0.0616 0.5308 0.7085 1
Br Br3 6 0.1424 0.2848 0.3929 1
O O4 2 0.3333 0.6667 0.1002 1
] | 4.165 | 0.0 | 0.6277 | 0.0 |
MP | AsBr3 | data_[As4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6872]
_cell_length_b [11.2016]
_cell_length_c [13.1621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AsBr3]
_chemical_formula_sum '[As4 Br12]'
_cell_volume [691.0679]
_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 0.0164 0.1910 0.7131 1
Br Br1 4 0.2437 0.8002 0.3726 1
Br Br2 4 0.2474 0.6520 0.1256 1
Br Br3 4 0.2499 0.9761 0.1393 1
] | 3.127 | 0.0 | 0.5581 | 0.0 |
MP | Ca3Ti2(Si2O7)2 | data_[Ca12Ti8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
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 [17.2960]
_cell_length_b [7.7668]
_cell_length_c [10.1059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Ti2(Si2O7)2]
_chemical_formula_sum '[Ca12 Ti8 Si16 O56]'
_cell_volume [1130.4581]
_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 0.2001 0.0364 0.4644 1
Ca Ca1 4 0.0000 0.3502 0.2500 1
Ti Ti2 4 0.0000 0.0000 0.0000 1
Ti Ti3 4 0.0000 0.1973 0.7500 1
Si Si4 8 0.1263 0.3439 0.6456 1
Si Si5 8 0.1772 0.2898 0.1554 1
O O6 8 0.0534 0.4065 0.6877 1
O O7 8 0.0742 0.0297 0.7293 1
O O8 8 0.0846 0.2073 0.4974 1
O O9 8 0.1011 0.8308 0.5072 1
O O10 8 0.1671 0.4921 0.0914 1
O O11 8 0.1828 0.2876 0.3201 1
O O12 8 0.2217 0.2736 0.8149 1
] | 0.065 | 0.053 | 0.0462 | 0.0569 |
MP | CaLaVFeO6 | data_[Ca3La3V3Fe3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
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 [P1]
_cell_length_a [5.4631]
_cell_length_b [5.4657]
_cell_length_c [12.5234]
_cell_angle_alpha [102.3365]
_cell_angle_beta [102.3563]
_cell_angle_gamma [90.9311]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaLaVFeO6]
_chemical_formula_sum '[Ca3 La3 V3 Fe3 O18]'
_cell_volume [356.0981]
_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
[
Ca Ca0 1 0.2546 0.7414 0.5018 1
Ca Ca1 1 0.5886 0.0705 0.1673 1
Ca Ca2 1 0.9207 0.4054 0.8340 1
La La3 1 0.0792 0.5868 0.1647 1
La La4 1 0.4124 0.9219 0.8312 1
La La5 1 0.7440 0.2534 0.4970 1
V V6 1 0.0001 0.9992 0.9998 1
V V7 1 0.1653 0.1653 0.3335 1
V V8 1 0.8316 0.8314 0.6658 1
Fe Fe9 1 0.3329 0.3322 0.6662 1
Fe Fe10 1 0.4996 0.4986 0.9994 1
Fe Fe11 1 0.6647 0.6643 0.3321 1
O O12 1 0.0136 0.1219 0.6557 1
O O13 1 0.0687 0.0527 0.1658 1
O O14 1 0.1398 0.6436 0.6687 1
O O15 1 0.1846 0.6937 0.9925 1
O O16 1 0.2606 0.2807 0.4986 1
O O17 1 0.3044 0.1882 0.0117 1
O O18 1 0.3462 0.4566 0.3245 1
O O19 1 0.4027 0.3847 0.8318 1
O O20 1 0.4720 0.9756 0.3365 1
O O21 1 0.5253 0.0195 0.6590 1
O O22 1 0.5934 0.6137 0.1664 1
O O23 1 0.6565 0.5413 0.6786 1
O O24 1 0.6960 0.8098 0.9902 1
O O25 1 0.7361 0.7185 0.5011 1
O O26 1 0.8109 0.3023 0.0030 1
O O27 1 0.8569 0.3523 0.3265 1
O O28 1 0.9276 0.9483 0.8340 1
O O29 1 0.9891 0.8751 0.3465 1
] | 0.111 | 0.031 | 0.0697 | 0.0374 |
MP | Fe(SbO3)2 | data_[Fe2Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7533]
_cell_length_b [4.7533]
_cell_length_c [9.4842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Fe(SbO3)2]
_chemical_formula_sum '[Fe2 Sb4 O12]'
_cell_volume [214.2900]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.3321 1
O O2 8 0.1992 0.8008 0.1736 1
O O3 4 0.1878 0.8122 0.5000 1
] | 0.537 | 0.0 | 0.2148 | 0.0 |
MP | La2H22S6N6O23 | data_[La8H88S24N24O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.7192]
_cell_length_b [9.4190]
_cell_length_c [14.2748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2H22S6N6O23]
_chemical_formula_sum '[La8 H88 S24 N24 O92]'
_cell_volume [2512.8236]
_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 8 0.2274 0.0323 0.8910 1
H H1 8 0.0274 0.1798 0.0216 1
H H2 8 0.0282 0.1345 0.3066 1
H H3 8 0.0611 0.4149 0.4042 1
H H4 8 0.0659 0.0376 0.7361 1
H H5 8 0.0863 0.3919 0.7628 1
H H6 8 0.0914 0.0662 0.0248 1
H H7 8 0.1004 0.1372 0.6769 1
H H8 8 0.1042 0.4329 0.6612 1
H H9 8 0.1065 0.3410 0.3439 1
H H10 8 0.1381 0.1829 0.2049 1
H H11 8 0.2037 0.2673 0.2850 1
S S12 8 0.1078 0.2822 0.9773 1
S S13 8 0.1281 0.2324 0.4939 1
S S14 8 0.2032 0.4294 0.8106 1
N N15 8 0.0778 0.3205 0.3861 1
N N16 8 0.0814 0.1665 0.0435 1
N N17 8 0.1169 0.4527 0.7377 1
O O18 8 0.0464 0.3266 0.8834 1
O O19 8 0.0818 0.2184 0.5476 1
O O20 8 0.1105 0.0813 0.7399 1
O O21 8 0.1400 0.4024 0.0495 1
O O22 8 0.1415 0.0954 0.4555 1
O O23 8 0.1635 0.2051 0.9597 1
O O24 8 0.1678 0.1961 0.2802 1
O O25 8 0.1952 0.3078 0.5569 1
O O26 8 0.2131 0.4822 0.9126 1
O O27 8 0.2250 0.2799 0.8136 1
O O28 8 0.2386 0.4799 0.2626 1
O O29 4 0.0000 0.0685 0.2500 1
] | 4.393 | 0.084 | 0.6409 | 0.0813 |
MP | Bi2Sb2(TeSe)3 | data_[Bi6Sb6Te9Se9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2554]
_cell_length_b [4.2554]
_cell_length_c [61.1433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Bi2Sb2(TeSe)3]
_chemical_formula_sum '[Bi6 Sb6 Te9 Se9]'
_cell_volume [958.8798]
_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
[
Bi Bi0 3 0.0000 0.0000 0.3039 1
Bi Bi1 3 0.0000 0.0000 0.8015 1
Sb Sb2 3 0.0000 0.0000 0.1954 1
Sb Sb3 3 0.0000 0.0000 0.6980 1
Te Te4 3 0.0000 0.0000 0.3930 1
Te Te5 3 0.0000 0.0000 0.6073 1
Te Te6 3 0.0000 0.0000 0.8905 1
Se Se7 3 0.0000 0.0000 0.0015 1
Se Se8 3 0.0000 0.0000 0.1097 1
Se Se9 3 0.0000 0.0000 0.4992 1
] | 0.324 | 0.004 | 0.1528 | 0.0073 |
MP | La2TlAg | data_[La4Tl2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.5238]
_cell_length_b [12.6267]
_cell_length_c [18.0621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2TlAg]
_chemical_formula_sum '[La4 Tl2 Ag2]'
_cell_volume [2628.1726]
_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 0.2458 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
] | 0.269 | 2.15 | 0.134 | 0.6797 |
MP | Li2Cr2O7 | data_[Li8Cr8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.6141]
_cell_length_b [6.6141]
_cell_length_c [12.4555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Li2Cr2O7]
_chemical_formula_sum '[Li8 Cr8 O28]'
_cell_volume [544.8739]
_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 0.1131 0.6474 0.1318 1
Cr Cr1 8 0.0937 0.8384 0.6193 1
O O2 8 0.0398 0.9509 0.3761 1
O O3 8 0.0488 0.3499 0.0763 1
O O4 8 0.1324 0.7083 0.9583 1
O O5 4 0.1930 0.8070 0.7500 1
] | 2.208 | 0.067 | 0.4772 | 0.0682 |
MP | H2S2O7 | data_[H32S32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0434]
_cell_length_b [15.8259]
_cell_length_c [13.0464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H2S2O7]
_chemical_formula_sum '[H32 S32 O112]'
_cell_volume [2527.4635]
_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 8 0.0124 0.4401 0.9399 1
H H1 8 0.1116 0.0797 0.1066 1
H H2 8 0.1433 0.3090 0.4075 1
H H3 8 0.2071 0.1696 0.8977 1
S S4 8 0.0098 0.1754 0.1435 1
S S5 8 0.0805 0.2666 0.8671 1
S S6 8 0.1391 0.5000 0.6532 1
S S7 8 0.2261 0.4147 0.3611 1
O O8 8 0.0049 0.0478 0.7986 1
O O9 8 0.0339 0.0978 0.0826 1
O O10 8 0.0481 0.4324 0.6329 1
O O11 8 0.0974 0.2346 0.1806 1
O O12 8 0.0988 0.2027 0.4202 1
O O13 8 0.1110 0.4418 0.0618 1
O O14 8 0.1189 0.4482 0.2526 1
O O15 8 0.1451 0.1812 0.9224 1
O O16 8 0.1552 0.3713 0.4208 1
O O17 8 0.1557 0.3216 0.8385 1
O O18 8 0.2134 0.1444 0.6781 1
O O19 8 0.2266 0.0116 0.5781 1
O O20 8 0.2441 0.4615 0.6922 1
O O21 4 0.0000 0.1239 0.2500 1
O O22 4 0.0000 0.2183 0.7500 1
] | 2.185 | 0.132 | 0.4749 | 0.1146 |
MP | HgTe | data_[Hg3Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [4.7046]
_cell_length_b [4.7046]
_cell_length_c [10.4105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg3 Te3]'
_cell_volume [199.5452]
_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
[
Hg Hg0 3 0.0000 0.3509 0.3333 1
Te Te1 3 0.0000 0.4763 0.8333 1
] | 0.279 | 0.037 | 0.1375 | 0.0429 |
MP | SrCuH3ClO3 | data_[Sr6Cu6H18Cl6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
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 [Pmn2_1]
_cell_length_a [16.1085]
_cell_length_b [6.6356]
_cell_length_c [6.6113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [SrCuH3ClO3]
_chemical_formula_sum '[Sr6 Cu6 H18 Cl6 O18]'
_cell_volume [706.6863]
_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
[
Sr Sr0 4 0.1698 0.9326 0.5588 1
Sr Sr1 2 0.0000 0.6672 0.9133 1
Cu Cu2 4 0.1011 0.2069 0.0808 1
Cu Cu3 2 0.0000 0.5274 0.4098 1
H H4 4 0.1273 0.5010 0.6172 1
H H5 4 0.1377 0.5420 0.2317 1
H H6 4 0.1602 0.8776 0.0053 1
H H7 4 0.2112 0.2936 0.3126 1
H H8 2 0.0000 0.1797 0.8027 1
Cl Cl9 4 0.2391 0.3165 0.7349 1
Cl Cl10 2 0.0000 0.0755 0.4766 1
O O11 4 0.0838 0.4856 0.1920 1
O O12 4 0.0875 0.6118 0.5997 1
O O13 4 0.1141 0.9467 0.9375 1
O O14 4 0.1999 0.1623 0.2511 1
O O15 2 0.0000 0.2653 0.9239 1
] | 0.545 | 0.024 | 0.2169 | 0.0305 |
MP | Si2Cl2O3 | data_[Si24Cl24O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.8659]
_cell_length_b [12.8659]
_cell_length_c [13.4201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Si2Cl2O3]
_chemical_formula_sum '[Si24 Cl24 O36]'
_cell_volume [1923.8485]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 18 0.0146 0.8092 0.0673 1
Si Si1 6 0.0000 0.0000 0.2023 1
Cl Cl2 18 0.0007 0.3073 0.5498 1
Cl Cl3 6 0.0000 0.0000 0.3526 1
O O4 18 0.0113 0.8864 0.1622 1
O O5 18 0.0944 0.5356 0.6645 1
] | 5.674 | 0.03 | 0.7049 | 0.0364 |
MP | Ca(GaS2)2 | data_[Ca32Ga64S128]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.2292]
_cell_length_b [20.2771]
_cell_length_c [20.3870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ca(GaS2)2]
_chemical_formula_sum '[Ca32 Ga64 S128]'
_cell_volume [5055.4243]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16 0.0000 0.0000 0.2478 1
Ca Ca1 8 0.0000 0.0000 0.0000 1
Ca Ca2 8 0.0000 0.0000 0.5000 1
Ga Ga3 32 0.0007 0.1371 0.6256 1
Ga Ga4 32 0.0386 0.1792 0.1248 1
S S5 32 0.1084 0.0433 0.3737 1
S S6 32 0.1235 0.1248 0.2105 1
S S7 32 0.1235 0.1251 0.5400 1
S S8 32 0.1248 0.0308 0.8762 1
] | 2.747 | 0.0 | 0.5275 | 0.0 |
MP | LiDy(PO3)4 | data_[Li4Dy4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
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 [16.4498]
_cell_length_b [7.1320]
_cell_length_c [9.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiDy(PO3)4]
_chemical_formula_sum '[Li4 Dy4 P16 O48]'
_cell_volume [920.7589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2068 0.2500 1
Dy Dy1 4 0.0000 0.2961 0.7500 1
P P2 8 0.1370 0.9489 0.1163 1
P P3 8 0.1453 0.3501 0.1934 1
O O4 8 0.0667 0.0045 0.4289 1
O O5 8 0.0720 0.4177 0.2270 1
O O6 8 0.1114 0.2116 0.6843 1
O O7 8 0.1246 0.6166 0.5232 1
O O8 8 0.1554 0.1273 0.2324 1
O O9 8 0.2454 0.0791 0.6531 1
] | 5.966 | 0.003 | 0.7176 | 0.0058 |
MP | Tb2O3 | data_[Tb2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.8087]
_cell_length_b [3.8087]
_cell_length_c [5.5879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Tb2O3]
_chemical_formula_sum '[Tb2 O3]'
_cell_volume [81.0596]
_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 0.0000 0.5000 0.2121 1
O O1 1 0.0000 0.0000 0.0000 1
O O2 1 0.0000 0.0000 0.5000 1
O O3 1 0.5000 0.5000 0.0000 1
] | 1.561 | 0.245 | 0.4019 | 0.1808 |
MP | Cs2LiCrF6 | data_[Cs2Li1Cr1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.3289]
_cell_length_b [6.3289]
_cell_length_c [5.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2LiCrF6]
_chemical_formula_sum '[Cs2 Li1 Cr1 F6]'
_cell_volume [180.2878]
_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 2 0.3333 0.6667 0.2293 1
Li Li1 1 0.0000 0.0000 0.0000 1
Cr Cr2 1 0.0000 0.0000 0.5000 1
F F3 6 0.1403 0.2806 0.7327 1
] | 4.336 | 0.0 | 0.6376 | 0.0 |
MP | LaPS | data_[La8P8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7176]
_cell_length_b [5.6165]
_cell_length_c [17.3553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaPS]
_chemical_formula_sum '[La8 P8 S8]'
_cell_volume [557.3331]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0154 0.7500 0.1387 1
La La1 4 0.0163 0.2500 0.3518 1
P P2 8 0.1897 0.5476 0.5026 1
S S3 4 0.0126 0.2500 0.1812 1
S S4 4 0.0144 0.7500 0.3117 1
] | 0.34 | 0.0 | 0.158 | 0.0 |
MP | KEr3F10 | data_[K8Er24F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5565]
_cell_length_b [11.5565]
_cell_length_c [11.5565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KEr3F10]
_chemical_formula_sum '[K8 Er24 F80]'
_cell_volume [1543.4209]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Er Er1 24 0.0000 0.0000 0.2405 1
F F2 48 0.0000 0.1650 0.3350 1
F F3 32 0.1117 0.1117 0.1117 1
] | 7.065 | 0.0 | 0.7606 | 0.0 |
MP | TiCrAgS4 | data_[Ti4Cr4Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [7.2813]
_cell_length_b [7.3605]
_cell_length_c [10.1845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [TiCrAgS4]
_chemical_formula_sum '[Ti4 Cr4 Ag4 S16]'
_cell_volume [545.8273]
_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
[
Ti Ti0 4 0.2500 0.2787 0.0000 1
Cr Cr1 4 0.0048 0.5000 0.7500 1
Ag Ag2 4 0.0000 0.2500 0.3710 1
S S3 8 0.0069 0.0241 0.9885 1
S S4 8 0.2171 0.2464 0.7624 1
] | 0.183 | 0.004 | 0.1014 | 0.0073 |
MP | Li9Fe5(SiO8)2 | data_[Li9Fe5Si2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.0781]
_cell_length_b [11.6122]
_cell_length_c [5.1304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li9Fe5(SiO8)2]
_chemical_formula_sum '[Li9 Fe5 Si2 O16]'
_cell_volume [285.3068]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.1249 0.0000 1
Li Li1 2 0.0000 0.3842 0.0000 1
Li Li2 2 0.5000 0.2580 0.0000 1
Li Li3 1 0.0000 0.5000 0.5000 1
Li Li4 1 0.5000 0.0000 0.0000 1
Li Li5 1 0.5000 0.5000 0.0000 1
Fe Fe6 2 0.0000 0.2611 0.5000 1
Fe Fe7 2 0.5000 0.1295 0.5000 1
Fe Fe8 1 0.0000 0.0000 0.5000 1
Si Si9 2 0.5000 0.3831 0.5000 1
O O10 4 0.2422 0.1277 0.7312 1
O O11 4 0.2705 0.2669 0.2785 1
O O12 4 0.2796 0.3750 0.7103 1
O O13 2 0.2577 0.0000 0.2668 1
O O14 2 0.2934 0.5000 0.2885 1
] | 1.738 | 0.061 | 0.4246 | 0.0635 |
MP | K2NaTlF6 | data_[K8Na4Tl4F24]
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
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8914]
_cell_length_b [8.8914]
_cell_length_c [8.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaTlF6]
_chemical_formula_sum '[K8 Na4 Tl4 F24]'
_cell_volume [702.9288]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2459 1
] | 3.62 | 0.0 | 0.5934 | 0.0 |
MP | YAlO3 | data_[Y4Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3872]
_cell_length_b [7.4533]
_cell_length_c [5.2265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YAlO3]
_chemical_formula_sum '[Y4 Al4 O12]'
_cell_volume [209.8575]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0542 0.2500 0.9872 1
Al Al1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2061 0.5452 0.2060 1
O O3 4 0.0230 0.7500 0.5858 1
] | 5.54 | 0.019 | 0.6989 | 0.0254 |
MP | DyHO2 | data_[Dy2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5298]
_cell_length_b [3.5298]
_cell_length_c [9.2244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [DyHO2]
_chemical_formula_sum '[Dy2 H2 O4]'
_cell_volume [99.5355]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.1171 1
] | 4.164 | 0.073 | 0.6276 | 0.0729 |
MP | CaP2H8(CO3)2 | data_[Ca4P8H32C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
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 [C2/c]
_cell_length_a [20.6453]
_cell_length_b [5.6769]
_cell_length_c [7.3433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaP2H8(CO3)2]
_chemical_formula_sum '[Ca4 P8 H32 C8 O24]'
_cell_volume [816.5254]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1319 0.2500 1
P P1 8 0.1013 0.3244 0.9472 1
H H2 8 0.0993 0.2948 0.6351 1
H H3 8 0.1766 0.3209 0.2720 1
H H4 8 0.1971 0.0952 0.1310 1
H H5 8 0.2214 0.3923 0.1062 1
C C6 8 0.1819 0.2802 0.1316 1
O O7 8 0.0458 0.1746 0.9880 1
O O8 8 0.0848 0.4116 0.4226 1
O O9 8 0.1152 0.2122 0.7639 1
] | 5.475 | 0.013 | 0.6959 | 0.0188 |
MP | KH2AuC4N4O | data_[K4H8Au4C16N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8234]
_cell_length_b [7.5058]
_cell_length_c [17.5115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KH2AuC4N4O]
_chemical_formula_sum '[K4 H8 Au4 C16 N16 O4]'
_cell_volume [896.8558]
_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 0.2399 0.0321 0.0173 1
H H1 4 0.1853 0.3124 0.4304 1
H H2 4 0.2230 0.4074 0.5081 1
Au Au3 4 0.2422 0.4282 0.7390 1
C C4 4 0.0018 0.8528 0.8164 1
C C5 4 0.0113 0.4996 0.2939 1
C C6 4 0.1351 0.3364 0.8387 1
C C7 4 0.1512 0.4759 0.1403 1
N N8 4 0.0802 0.2868 0.8981 1
N N9 4 0.0882 0.4224 0.0827 1
N N10 4 0.1292 0.9577 0.1726 1
N N11 4 0.1403 0.8048 0.8496 1
O O12 4 0.1259 0.3362 0.4805 1
] | 4.273 | 0.35 | 0.634 | 0.2325 |
MP | ZrO3F5 | data_[Zr16O48F80]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.1528]
_cell_length_b [32.3869]
_cell_length_c [6.7043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [ZrO3F5]
_chemical_formula_sum '[Zr16 O48 F80]'
_cell_volume [2204.4849]
_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
[
Zr Zr0 16 0.0646 0.2514 0.2497 1
O O1 16 0.0109 0.3951 0.2492 1
O O2 16 0.0159 0.4250 0.1327 1
O O3 16 0.0755 0.3946 0.4194 1
F F4 16 0.0013 0.4642 0.5002 1
F F5 16 0.0066 0.3101 0.2467 1
F F6 16 0.0169 0.1864 0.2187 1
F F7 16 0.1094 0.2567 0.9399 1
F F8 16 0.1107 0.2530 0.5549 1
] | 0.813 | 0.21 | 0.2787 | 0.1617 |
MP | Li2Mn2CoO6 | data_[Li8Mn8Co4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.8313]
_cell_length_b [5.0687]
_cell_length_c [10.2765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Mn2CoO6]
_chemical_formula_sum '[Li8 Mn8 Co4 O24]'
_cell_volume [460.0084]
_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 0.2500 0.0802 0.7500 1
Mn Mn1 8 0.1630 0.0000 0.5000 1
Co Co2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1825 0.1791 0.1052 1
O O4 8 0.0000 0.1483 0.4015 1
] | 1.091 | 0.076 | 0.3309 | 0.0752 |
MP | Sr3(GeP2)2 | data_[Sr12Ge8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5036]
_cell_length_b [18.2784]
_cell_length_c [7.3181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr3(GeP2)2]
_chemical_formula_sum '[Sr12 Ge8 P16]'
_cell_volume [930.3285]
_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 0.2162 0.6844 0.0112 1
Sr Sr1 4 0.2563 0.5634 0.5114 1
Sr Sr2 4 0.2607 0.0586 0.5045 1
Ge Ge3 4 0.2123 0.1273 0.0267 1
Ge Ge4 4 0.3144 0.2415 0.9084 1
P P5 4 0.0099 0.0606 0.7570 1
P P6 4 0.0471 0.1850 0.2180 1
P P7 4 0.4911 0.0682 0.2384 1
P P8 4 0.4973 0.2004 0.7181 1
] | 1.063 | 0.0 | 0.3261 | 0.0 |
MP | CsMnH24(SO10)2 | data_[Cs4Mn4H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.4846]
_cell_length_b [12.4846]
_cell_length_c [12.4846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsMnH24(SO10)2]
_chemical_formula_sum '[Cs4 Mn4 H96 S8 O80]'
_cell_volume [1945.9016]
_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
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
H H2 24 0.0091 0.2315 0.2779 1
H H3 24 0.0219 0.2081 0.9349 1
H H4 24 0.0239 0.7044 0.4395 1
H H5 24 0.1272 0.2230 0.3178 1
S S6 8 0.1721 0.6721 0.8279 1
O O7 24 0.0005 0.6611 0.5023 1
O O8 24 0.0526 0.2115 0.3412 1
O O9 24 0.0629 0.7202 0.8368 1
O O10 8 0.2416 0.7416 0.7584 1
] | 0.016 | 0.017 | 0.0153 | 0.0232 |
MP | Na2Pr4Br9NO | data_[Na4Pr8Br18N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.8011]
_cell_length_b [11.8261]
_cell_length_c [9.8472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na2Pr4Br9NO]
_chemical_formula_sum '[Na4 Pr8 Br18 N2 O2]'
_cell_volume [982.7973]
_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 0.2788 0.0129 0.5724 1
Na Na1 2 0.2801 0.4896 0.5728 1
Pr Pr2 2 0.0934 0.2522 0.8358 1
Pr Pr3 2 0.1064 0.2520 0.2111 1
Pr Pr4 2 0.2000 0.9519 0.0457 1
Pr Pr5 2 0.2054 0.5383 0.0469 1
Br Br6 2 0.0071 0.9988 0.3044 1
Br Br7 2 0.0079 0.5048 0.3046 1
Br Br8 2 0.1469 0.2524 0.5342 1
Br Br9 2 0.2474 0.7496 0.8547 1
Br Br10 2 0.2668 0.7497 0.2612 1
Br Br11 2 0.3830 0.0964 0.8807 1
Br Br12 2 0.3857 0.4037 0.8777 1
Br Br13 2 0.3967 0.0899 0.3098 1
Br Br14 2 0.3995 0.4115 0.3136 1
N N15 2 0.0575 0.3737 0.0147 1
O O16 2 0.0563 0.1228 0.0145 1
] | 3.338 | 0.0 | 0.5737 | 0.0 |
MP | Ba2TaCrO6 | data_[Ba8Ta4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.8195]
_cell_length_b [5.8195]
_cell_length_c [19.1464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba2TaCrO6]
_chemical_formula_sum '[Ba8 Ta4 Cr4 O24]'
_cell_volume [561.5493]
_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 0.3333 0.6667 0.1421 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Ba Ba2 2 0.3333 0.6667 0.7500 1
Ta Ta3 4 0.3333 0.6667 0.5634 1
Cr Cr4 4 0.0000 0.0000 0.1814 1
O O5 12 0.1707 0.3413 0.6201 1
O O6 6 0.0000 0.5000 0.0000 1
O O7 6 0.1503 0.8497 0.2500 1
] | 2.201 | 0.0 | 0.4765 | 0.0 |
MP | Li3Ti(FeO3)2 | data_[Li6Ti2Fe4O12]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0679]
_cell_length_b [2.9862]
_cell_length_c [6.0243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Ti(FeO3)2]
_chemical_formula_sum '[Li6 Ti2 Fe4 O12]'
_cell_volume [228.5734]
_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 0.1679 0.5000 0.3311 1
Li Li1 2 0.0000 0.0000 0.0000 1
Ti Ti2 2 0.0000 0.0000 0.5000 1
Fe Fe3 4 0.1713 0.5000 0.8430 1
O O4 4 0.0000 0.5000 0.7228 1
O O5 4 0.1550 0.0000 0.5863 1
O O6 4 0.1664 0.0000 0.0741 1
] | 0.032 | 0.064 | 0.0266 | 0.0659 |
MP | Al2TcIr | data_[Al4Tc2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6283]
_cell_length_b [10.4892]
_cell_length_c [14.7480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Al2TcIr]
_chemical_formula_sum '[Al4 Tc2 Ir2]'
_cell_volume [1489.4489]
_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
[
Al Al0 4 0.2472 0.5000 0.5000 1
Tc Tc1 2 0.0000 0.0000 0.0000 1
Ir Ir2 2 0.0000 0.5000 0.5000 1
] | 0.548 | 3.388 | 0.2177 | 0.8327 |
MP | SnI2 | data_[Sn2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.6307]
_cell_length_b [7.6307]
_cell_length_c [4.6958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [SnI2]
_chemical_formula_sum '[Sn2 I4]'
_cell_volume [273.4232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
I I1 4 0.2015 0.7985 0.5000 1
] | 1.2 | 0.025 | 0.3491 | 0.0315 |
MP | KCr12Si8BrO28 | data_[K2Cr24Si16Br2O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [10.5817]
_cell_length_b [10.5817]
_cell_length_c [13.1952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [KCr12Si8BrO28]
_chemical_formula_sum '[K2 Cr24 Si16 Br2 O56]'
_cell_volume [1477.5039]
_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 0.0000 0.0406 1
Cr Cr1 8 0.0000 0.2291 0.2813 1
Cr Cr2 8 0.0000 0.2301 0.7202 1
Cr Cr3 8 0.0000 0.3170 0.4995 1
Si Si4 8 0.2215 0.2215 0.8878 1
Si Si5 8 0.2226 0.2226 0.1123 1
Br Br6 2 0.0000 0.0000 0.4738 1
O O7 16 0.1254 0.6913 0.6190 1
O O8 16 0.1264 0.6900 0.3809 1
O O9 8 0.1441 0.1441 0.1992 1
O O10 8 0.1447 0.1447 0.7994 1
O O11 8 0.1722 0.1722 0.0003 1
] | 2.182 | 0.0 | 0.4746 | 0.0 |
MP | ZnSe | data_[Zn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7423]
_cell_length_b [5.7423]
_cell_length_c [5.7423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnSe]
_chemical_formula_sum '[Zn4 Se4]'
_cell_volume [189.3506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.7500 1
] | 1.166 | 0.0 | 0.3435 | 0.0 |
MP | KNa7V7MoO20 | data_[K4Na28V28Mo4O80]
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
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0022]
_cell_length_b [11.3221]
_cell_length_c [16.6027]
_cell_angle_alpha [109.8769]
_cell_angle_beta [108.9005]
_cell_angle_gamma [90.0646]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNa7V7MoO20]
_chemical_formula_sum '[K4 Na28 V28 Mo4 O80]'
_cell_volume [1825.6466]
_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 1 0.1945 0.9528 0.8831 1
K K1 1 0.4407 0.6791 0.8845 1
K K2 1 0.6926 0.9544 0.8830 1
K K3 1 0.9460 0.6824 0.8843 1
Na Na4 1 0.0516 0.8174 0.6036 1
Na Na5 1 0.0522 0.3162 0.6053 1
Na Na6 1 0.0560 0.3195 0.1099 1
Na Na7 1 0.0583 0.8185 0.1109 1
Na Na8 1 0.1955 0.4618 0.3931 1
Na Na9 1 0.1965 0.9613 0.3931 1
Na Na10 1 0.1989 0.4586 0.8929 1
Na Na11 1 0.3014 0.5363 0.6037 1
Na Na12 1 0.3021 0.0391 0.6053 1
Na Na13 1 0.3069 0.5398 0.1102 1
Na Na14 1 0.3076 0.0402 0.1107 1
Na Na15 1 0.4455 0.1869 0.8929 1
Na Na16 1 0.4460 0.6815 0.3928 1
Na Na17 1 0.4467 0.1817 0.3930 1
Na Na18 1 0.5506 0.8159 0.1098 1
Na Na19 1 0.5515 0.8175 0.6035 1
Na Na20 1 0.5517 0.3160 0.6050 1
Na Na21 1 0.5523 0.3211 0.1095 1
Na Na22 1 0.6898 0.4572 0.8929 1
Na Na23 1 0.6957 0.4616 0.3928 1
Na Na24 1 0.6959 0.9607 0.3926 1
Na Na25 1 0.7976 0.5394 0.1095 1
Na Na26 1 0.8014 0.0389 0.6050 1
Na Na27 1 0.8017 0.5365 0.6037 1
Na Na28 1 0.8048 0.0420 0.1108 1
Na Na29 1 0.9454 0.6813 0.3928 1
Na Na30 1 0.9465 0.1819 0.3931 1
Na Na31 1 0.9486 0.1850 0.8918 1
V V32 1 0.1372 0.6535 0.7429 1
V V33 1 0.1456 0.1634 0.7481 1
V V34 1 0.1481 0.6621 0.2523 1
V V35 1 0.1494 0.1656 0.2538 1
V V36 1 0.2434 0.7495 0.4988 1
V V37 1 0.2450 0.2495 0.5008 1
V V38 1 0.2486 0.2551 0.0022 1
V V39 1 0.2510 0.7490 0.0055 1
V V40 1 0.3874 0.8389 0.7427 1
V V41 1 0.3950 0.3342 0.7480 1
V V42 1 0.3970 0.3404 0.2508 1
V V43 1 0.3975 0.8393 0.2528 1
V V44 1 0.4932 0.4992 0.4984 1
V V45 1 0.4938 0.4994 0.0030 1
V V46 1 0.4944 0.0010 0.4997 1
V V47 1 0.6370 0.6536 0.7429 1
V V48 1 0.6450 0.1640 0.7482 1
V V49 1 0.6461 0.6608 0.2510 1
V V50 1 0.6487 0.1646 0.2536 1
V V51 1 0.7413 0.2570 0.0022 1
V V52 1 0.7430 0.7489 0.4981 1
V V53 1 0.7448 0.2489 0.5000 1
V V54 1 0.8879 0.8393 0.7431 1
V V55 1 0.8953 0.3336 0.7470 1
V V56 1 0.8965 0.3407 0.2510 1
V V57 1 0.8981 0.8390 0.2534 1
V V58 1 0.9934 0.4994 0.4990 1
V V59 1 0.9947 0.0011 0.5004 1
Mo Mo60 1 0.0009 0.0062 0.0051 1
Mo Mo61 1 0.4957 0.0041 0.0045 1
Mo Mo62 1 0.7457 0.7494 0.0049 1
Mo Mo63 1 0.9984 0.4988 0.0028 1
O O64 1 0.0469 0.7922 0.7347 1
O O65 1 0.0516 0.5323 0.6371 1
O O66 1 0.0574 0.0422 0.6414 1
O O67 1 0.0607 0.0461 0.1457 1
O O68 1 0.0622 0.5401 0.1466 1
O O69 1 0.0652 0.3097 0.7467 1
O O70 1 0.0667 0.3095 0.2519 1
O O71 1 0.0668 0.8081 0.2516 1
O O72 1 0.1048 0.8796 0.4886 1
O O73 1 0.1053 0.3790 0.4885 1
O O74 1 0.1130 0.3664 0.9886 1
O O75 1 0.1181 0.8834 0.9988 1
O O76 1 0.1310 0.6386 0.5102 1
O O77 1 0.1310 0.1385 0.5106 1
O O78 1 0.1311 0.6320 0.0168 1
O O79 1 0.1337 0.1400 0.0147 1
O O80 1 0.1686 0.6508 0.3599 1
O O81 1 0.1686 0.1627 0.8584 1
O O82 1 0.1686 0.1512 0.3599 1
O O83 1 0.1736 0.6516 0.8548 1
O O84 1 0.2976 0.6930 0.7347 1
O O85 1 0.3020 0.8550 0.6376 1
O O86 1 0.3072 0.3491 0.6412 1
O O87 1 0.3104 0.3529 0.1446 1
O O88 1 0.3110 0.8515 0.1466 1
O O89 1 0.3150 0.1865 0.7463 1
O O90 1 0.3167 0.1934 0.2516 1
O O91 1 0.3170 0.6919 0.2521 1
O O92 1 0.3547 0.3589 0.4883 1
O O93 1 0.3553 0.8596 0.4885 1
O O94 1 0.3602 0.3635 0.9920 1
O O95 1 0.3690 0.8698 0.9963 1
O O96 1 0.3802 0.6176 0.0128 1
O O97 1 0.3808 0.1379 0.0172 1
O O98 1 0.3810 0.6215 0.5100 1
O O99 1 0.3811 0.1225 0.5110 1
O O100 1 0.4176 0.4429 0.8589 1
O O101 1 0.4182 0.4588 0.3589 1
O O102 1 0.4187 0.9595 0.3604 1
O O103 1 0.4240 0.9546 0.8554 1
O O104 1 0.5475 0.7919 0.7347 1
O O105 1 0.5522 0.5326 0.6375 1
O O106 1 0.5578 0.0426 0.6417 1
O O107 1 0.5585 0.5411 0.1453 1
O O108 1 0.5617 0.0440 0.1478 1
O O109 1 0.5645 0.3096 0.7462 1
O O110 1 0.5663 0.8077 0.2516 1
O O111 1 0.5669 0.3096 0.2518 1
O O112 1 0.6047 0.8796 0.4884 1
O O113 1 0.6052 0.3791 0.4884 1
O O114 1 0.6085 0.3754 0.9930 1
O O115 1 0.6202 0.8754 0.9956 1
O O116 1 0.6274 0.6293 0.0194 1
O O117 1 0.6309 0.6386 0.5101 1
O O118 1 0.6310 0.1385 0.5107 1
O O119 1 0.6349 0.1413 0.0145 1
O O120 1 0.6666 0.1658 0.8593 1
O O121 1 0.6685 0.6506 0.3595 1
O O122 1 0.6689 0.1513 0.3606 1
O O123 1 0.6726 0.6506 0.8554 1
O O124 1 0.7975 0.6940 0.7353 1
O O125 1 0.8020 0.8554 0.6384 1
O O126 1 0.8075 0.3488 0.6408 1
O O127 1 0.8102 0.3524 0.1442 1
O O128 1 0.8114 0.8550 0.1481 1
O O129 1 0.8150 0.1869 0.7468 1
O O130 1 0.8161 0.6921 0.2518 1
O O131 1 0.8170 0.1938 0.2516 1
O O132 1 0.8547 0.3589 0.4883 1
O O133 1 0.8554 0.8597 0.4889 1
O O134 1 0.8575 0.3646 0.9925 1
O O135 1 0.8706 0.8739 0.9946 1
O O136 1 0.8768 0.6297 0.0167 1
O O137 1 0.8808 0.6215 0.5098 1
O O138 1 0.8811 0.1223 0.5108 1
O O139 1 0.8847 0.1325 0.0134 1
O O140 1 0.9154 0.4455 0.8570 1
O O141 1 0.9184 0.4589 0.3590 1
O O142 1 0.9190 0.9591 0.3606 1
O O143 1 0.9280 0.9545 0.8580 1
] | 0.068 | 0.085 | 0.0479 | 0.082 |
MP | Bi2Pb2S5 | data_[Bi16Pb16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [24.4642]
_cell_length_b [4.0870]
_cell_length_c [19.6764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Bi2Pb2S5]
_chemical_formula_sum '[Bi16 Pb16 S40]'
_cell_volume [1967.3574]
_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
[
Bi Bi0 4 0.0082 0.7500 0.0972 1
Bi Bi1 4 0.1530 0.2500 0.9830 1
Bi Bi2 4 0.1700 0.7500 0.1867 1
Bi Bi3 4 0.1990 0.7500 0.5949 1
Pb Pb4 4 0.0406 0.2500 0.2822 1
Pb Pb5 4 0.0646 0.2500 0.5338 1
Pb Pb6 4 0.1302 0.7500 0.7949 1
Pb Pb7 4 0.2011 0.2500 0.3912 1
S S8 4 0.0011 0.7500 0.5898 1
S S9 4 0.0364 0.2500 0.7838 1
S S10 4 0.0745 0.7500 0.9395 1
S S11 4 0.0845 0.2500 0.1227 1
S S12 4 0.1254 0.7500 0.3065 1
S S13 4 0.1433 0.2500 0.6548 1
S S14 4 0.1493 0.7500 0.4731 1
S S15 4 0.1987 0.2500 0.8621 1
S S16 4 0.2218 0.7500 0.0307 1
S S17 4 0.2351 0.2500 0.2230 1
] | 0.696 | 0.018 | 0.2534 | 0.0243 |
MP | CoCl2 | data_[Co2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0205]
_cell_length_b [3.7188]
_cell_length_c [5.5344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoCl2]
_chemical_formula_sum '[Co2 Cl4]'
_cell_volume [123.6378]
_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 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.1762 0.5000 0.2311 1
] | 0.063 | 0.198 | 0.0451 | 0.1549 |
MP | LiMgAsO4 | data_[Li4Mg4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5793]
_cell_length_b [6.0508]
_cell_length_c [4.9466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMgAsO4]
_chemical_formula_sum '[Li4 Mg4 As4 O16]'
_cell_volume [316.6438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2252 0.7500 0.4939 1
As As2 4 0.0943 0.2500 0.4349 1
O O3 8 0.1711 0.0310 0.2783 1
O O4 4 0.0550 0.7500 0.7035 1
O O5 4 0.0981 0.2500 0.7801 1
] | 3.553 | 0.007 | 0.5888 | 0.0115 |
MP | CoI2(N3O)2 | data_[Co8I16N48O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.8013]
_cell_length_b [9.5126]
_cell_length_c [14.8599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoI2(N3O)2]
_chemical_formula_sum '[Co8 I16 N48 O16]'
_cell_volume [2629.2525]
_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
[
Co Co0 4 0.0006 0.0000 0.8371 1
Co Co1 4 0.2295 0.5000 0.2346 1
I I2 4 0.0644 0.5000 0.9628 1
I I3 4 0.1106 0.5000 0.8264 1
I I4 4 0.1756 0.0000 0.2291 1
I I5 4 0.1929 0.5000 0.5658 1
N N6 8 0.0547 0.2409 0.2772 1
N N7 8 0.1145 0.2463 0.3417 1
N N8 8 0.2023 0.2774 0.7896 1
N N9 8 0.2393 0.1872 0.8392 1
N N10 4 0.0025 0.0000 0.0411 1
N N11 4 0.0907 0.0000 0.8001 1
N N12 4 0.1346 0.5000 0.1293 1
N N13 4 0.1728 0.0000 0.5507 1
O O14 4 0.0227 0.0000 0.7204 1
O O15 4 0.1071 0.0000 0.9003 1
O O16 4 0.1625 0.0000 0.6261 1
O O17 4 0.2395 0.0000 0.5981 1
] | 0.06 | 0.634 | 0.0434 | 0.3447 |
MP | La2MgNbO6 | data_[La4Mg2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7093]
_cell_length_b [5.7346]
_cell_length_c [9.8609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2MgNbO6]
_chemical_formula_sum '[La4 Mg2 Nb2 O12]'
_cell_volume [263.0338]
_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 0.2395 0.0562 0.7492 1
Mg Mg1 2 0.5000 0.0000 0.5000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1488 0.2065 0.4462 1
O O4 4 0.2507 0.6957 0.4542 1
O O5 4 0.3437 0.0179 0.2492 1
] | 0.212 | 0.054 | 0.1129 | 0.0577 |
MP | Mg(BC)2 | data_[Mg16B32C32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.9259]
_cell_length_b [9.4671]
_cell_length_c [7.4619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Mg(BC)2]
_chemical_formula_sum '[Mg16 B32 C32]'
_cell_volume [771.8339]
_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
[
Mg Mg0 8 0.0000 0.2210 0.4898 1
Mg Mg1 8 0.1524 0.5000 0.5000 1
B B2 16 0.1276 0.1595 0.7453 1
B B3 8 0.0000 0.0882 0.2245 1
B B4 8 0.2500 0.0938 0.2500 1
C C5 16 0.1246 0.1744 0.2248 1
C C6 8 0.0000 0.0796 0.7693 1
C C7 8 0.2500 0.0736 0.7500 1
] | 1.33 | 0.0 | 0.3692 | 0.0 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.4992]
_cell_length_b [11.2227]
_cell_length_c [8.3124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [792.8655]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0521 0.6250 1.0000 1
Se Se1 4 0.0279 0.5670 0.3171 1
Se Se2 4 0.1468 0.1913 0.4330 1
] | 1.001 | 0.533 | 0.3151 | 0.3084 |
MP | MnTeC5O6F5 | data_[Mn4Te4C20O24F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.6312]
_cell_length_b [7.7943]
_cell_length_c [12.7301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MnTeC5O6F5]
_chemical_formula_sum '[Mn4 Te4 C20 O24 F20]'
_cell_volume [1253.2859]
_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 0.1360 0.9826 0.6776 1
Te Te1 4 0.0714 0.6350 0.4988 1
C C2 4 0.0022 0.0812 0.6503 1
C C3 4 0.0842 0.8988 0.8074 1
C C4 4 0.1827 0.1836 0.7395 1
C C5 4 0.1889 0.0655 0.5484 1
C C6 4 0.2367 0.3618 0.2040 1
O O7 4 0.0526 0.8437 0.8850 1
O O8 4 0.0705 0.7536 0.6238 1
O O9 4 0.0807 0.8637 0.1344 1
O O10 4 0.1630 0.2810 0.2221 1
O O11 4 0.2099 0.3124 0.7751 1
O O12 4 0.2231 0.1233 0.4725 1
F F13 4 0.0628 0.8313 0.4082 1
F F14 4 0.0666 0.5066 0.3722 1
F F15 4 0.0785 0.3882 0.9985 1
F F16 4 0.0807 0.4190 0.5681 1
F F17 4 0.2219 0.6328 0.4812 1
] | 2.162 | 0.493 | 0.4725 | 0.293 |
MP | Mg14AlNiO16 | data_[Mg14Al1Ni1O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2229]
_cell_length_b [8.4407]
_cell_length_c [8.6104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14AlNiO16]
_chemical_formula_sum '[Mg14 Al1 Ni1 O16]'
_cell_volume [306.9107]
_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 4 0.0000 0.2468 0.2544 1
Mg Mg1 2 0.5000 0.0000 0.2552 1
Mg Mg2 2 0.5000 0.2460 0.5000 1
Mg Mg3 2 0.5000 0.2499 0.0000 1
Mg Mg4 2 0.5000 0.5000 0.2521 1
Mg Mg5 1 0.0000 0.5000 0.0000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Al Al7 1 0.0000 0.0000 0.0000 1
Ni Ni8 1 0.0000 0.0000 0.5000 1
O O9 4 0.5000 0.2485 0.2494 1
O O10 2 0.0000 0.0000 0.2124 1
O O11 2 0.0000 0.2392 0.0000 1
O O12 2 0.0000 0.2567 0.5000 1
O O13 2 0.0000 0.5000 0.2459 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.63 | 0.07 | 0.411 | 0.0706 |
MP | La3PtI3 | data_[La24Pt8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [12.7538]
_cell_length_b [12.7538]
_cell_length_c [12.7538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [La3PtI3]
_chemical_formula_sum '[La24 Pt8 I24]'
_cell_volume [2074.5297]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 24 0.1061 0.3561 0.1250 1
Pt Pt1 8 0.1250 0.1250 0.1250 1
I I2 24 0.1163 0.1337 0.6250 1
] | 0.179 | 0.0 | 0.0997 | 0.0 |
MP | Cs2Cr4O13 | data_[Cs8Cr16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2250]
_cell_length_b [21.2840]
_cell_length_c [10.3186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Cr4O13]
_chemical_formula_sum '[Cs8 Cr16 O52]'
_cell_volume [1509.7169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0978 0.2365 0.9992 1
Cs Cs1 4 0.4089 0.5993 0.0909 1
Cr Cr2 4 0.0576 0.0757 0.3040 1
Cr Cr3 4 0.2169 0.0526 0.8563 1
Cr Cr4 4 0.3877 0.7240 0.4585 1
Cr Cr5 4 0.4489 0.6072 0.6928 1
O O6 4 0.0381 0.6145 0.1180 1
O O7 4 0.0525 0.0974 0.7254 1
O O8 4 0.1284 0.1238 0.2221 1
O O9 4 0.1311 0.5223 0.3439 1
O O10 4 0.2081 0.7262 0.8937 1
O O11 4 0.2418 0.0341 0.4340 1
O O12 4 0.2932 0.0823 0.0234 1
O O13 4 0.2960 0.5733 0.7199 1
O O14 4 0.3264 0.6545 0.5298 1
O O15 4 0.4071 0.1500 0.6600 1
O O16 4 0.4110 0.2454 0.3995 1
O O17 4 0.4160 0.7032 0.3207 1
O O18 4 0.4162 0.0491 0.8327 1
] | 1.765 | 0.006 | 0.4279 | 0.0101 |
MP | TlV3(SeO6)2 | data_[Tl2V6Se4O24]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.1614]
_cell_length_b [7.1614]
_cell_length_c [11.8202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [TlV3(SeO6)2]
_chemical_formula_sum '[Tl2 V6 Se4 O24]'
_cell_volume [524.9939]
_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 0.3333 0.6667 0.9344 1
V V1 6 0.1278 0.7945 0.6072 1
Se Se2 2 0.0000 0.0000 0.3275 1
Se Se3 2 0.3333 0.6667 0.3835 1
O O4 6 0.0835 0.5420 0.6333 1
O O5 6 0.1204 0.2536 0.7640 1
O O6 6 0.1243 0.2516 0.0749 1
O O7 6 0.1988 0.4137 0.4453 1
] | 2.305 | 0.0 | 0.487 | 0.0 |
MP | Li4Ti3V4Cr2O18 | data_[Li8Ti6V8Cr4O36]
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
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.9521]
_cell_length_b [9.0807]
_cell_length_c [25.5886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li4Ti3V4Cr2O18]
_chemical_formula_sum '[Li8 Ti6 V8 Cr4 O36]'
_cell_volume [685.9572]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0532 0.4884 1
Li Li1 2 0.0000 0.0801 0.7084 1
Li Li2 2 0.0000 0.4300 0.3032 1
Li Li3 2 0.0000 0.4434 0.5067 1
Ti Ti4 2 0.0000 0.2356 0.3939 1
Ti Ti5 2 0.0000 0.2540 0.6045 1
Ti Ti6 2 0.5000 0.4057 0.6961 1
V V7 2 0.0000 0.2272 0.8082 1
V V8 2 0.0000 0.2533 0.1943 1
V V9 2 0.5000 0.1028 0.0864 1
V V10 2 0.5000 0.3999 0.9130 1
Cr Cr11 2 0.0000 0.2506 0.9997 1
Cr Cr12 2 0.5000 0.0992 0.3046 1
O O13 2 0.0000 0.0470 0.5842 1
O O14 2 0.0000 0.0553 0.3551 1
O O15 2 0.0000 0.1464 0.2558 1
O O16 2 0.0000 0.2401 0.0778 1
O O17 2 0.0000 0.2612 0.9221 1
O O18 2 0.0000 0.3559 0.7441 1
O O19 2 0.0000 0.4395 0.6466 1
O O20 2 0.0000 0.4530 0.4147 1
O O21 2 0.5000 0.0999 0.0069 1
O O22 2 0.5000 0.1079 0.7773 1
O O23 2 0.5000 0.1430 0.1599 1
O O24 2 0.5000 0.1879 0.4388 1
O O25 2 0.5000 0.2050 0.6595 1
O O26 2 0.5000 0.2995 0.3406 1
O O27 2 0.5000 0.3101 0.5613 1
O O28 2 0.5000 0.3491 0.8397 1
O O29 2 0.5000 0.3924 0.2160 1
O O30 2 0.5000 0.4017 0.9921 1
] | 0.319 | 0.094 | 0.1511 | 0.0886 |
MP | Li8WO6 | data_[Li24W3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5228]
_cell_length_b [5.5228]
_cell_length_c [15.5251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li8WO6]
_chemical_formula_sum '[Li24 W3 O18]'
_cell_volume [410.0909]
_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 18 0.0182 0.6442 0.8806 1
Li Li1 6 0.0000 0.0000 0.3442 1
W W2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0120 0.6992 0.0816 1
] | 2.981 | 0.036 | 0.5467 | 0.042 |
MP | Li7V4P9O32 | data_[Li14V8P18O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [13.9121]
_cell_length_b [13.9121]
_cell_length_c [6.4184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Li7V4P9O32]
_chemical_formula_sum '[Li14 V8 P18 O64]'
_cell_volume [1242.2538]
_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 8 0.1075 0.2569 0.6894 1
Li Li1 4 0.0000 0.5000 0.3642 1
Li Li2 2 0.0000 0.0000 0.5000 1
V V3 8 0.1215 0.8044 0.8782 1
P P4 8 0.0590 0.3079 0.1160 1
P P5 8 0.1079 0.7529 0.3666 1
P P6 2 0.0000 0.0000 0.0000 1
O O7 8 0.0039 0.2724 0.3277 1
O O8 8 0.0134 0.2575 0.9268 1
O O9 8 0.0559 0.4166 0.1120 1
O O10 8 0.0617 0.9366 0.8514 1
O O11 8 0.1070 0.8120 0.5657 1
O O12 8 0.1414 0.8192 0.1883 1
O O13 8 0.1589 0.6631 0.8777 1
O O14 8 0.1622 0.2698 0.1505 1
] | 2.204 | 0.036 | 0.4768 | 0.042 |
MP | Ba4Cu3IO12 | data_[Ba8Cu6I2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.1769]
_cell_length_b [8.1769]
_cell_length_c [8.1769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ba4Cu3IO12]
_chemical_formula_sum '[Ba8 Cu6 I2 O24]'
_cell_volume [546.7290]
_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 8 0.2500 0.2500 0.2500 1
Cu Cu1 6 0.0000 0.0000 0.5000 1
I I2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0000 0.0000 0.2343 1
O O4 12 0.0000 0.2500 0.5000 1
] | 0.001 | 0.112 | 0.0017 | 0.1012 |
MP | Ba(VN2)2 | data_[Ba12V24N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.9361]
_cell_length_b [10.9361]
_cell_length_c [10.9361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ba(VN2)2]
_chemical_formula_sum '[Ba12 V24 N48]'
_cell_volume [1307.9302]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1253 0.6253 0.8747 1
Ba Ba1 4 0.0000 0.0000 0.0000 1
V V2 24 0.1130 0.1935 0.3444 1
N N3 24 0.0061 0.0864 0.2764 1
N N4 24 0.1212 0.1618 0.7612 1
] | 1.562 | 0.0 | 0.402 | 0.0 |
MP | Ca(GaAs)2 | data_[Ca3Ga6As6]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0360]
_cell_length_b [4.0360]
_cell_length_c [25.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(GaAs)2]
_chemical_formula_sum '[Ca3 Ga6 As6]'
_cell_volume [356.3855]
_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
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Ga Ga1 6 0.0000 0.0000 0.4509 1
As As2 6 0.0000 0.0000 0.2569 1
] | 0.681 | 0.0 | 0.25 | 0.0 |
MP | KTbGeS4 | data_[K2Tb2Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5590]
_cell_length_b [6.7327]
_cell_length_c [8.7829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KTbGeS4]
_chemical_formula_sum '[K2 Tb2 Ge2 S8]'
_cell_volume [370.3270]
_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 0.2694 0.8799 0.5660 1
Tb Tb1 2 0.2279 0.8617 0.0503 1
Ge Ge2 2 0.2256 0.3970 0.8276 1
S S3 2 0.0202 0.1263 0.8016 1
S S4 2 0.0251 0.1331 0.2179 1
S S5 2 0.4301 0.3989 0.6692 1
S S6 2 0.4346 0.4690 0.0720 1
] | 2.46 | 0.0 | 0.5018 | 0.0 |
MP | Ru(C4N3)2 | data_[Ru2C16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [7.2637]
_cell_length_b [5.1903]
_cell_length_c [10.4015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Ru(C4N3)2]
_chemical_formula_sum '[Ru2 C16 N12]'
_cell_volume [392.1507]
_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
[
Ru Ru0 2 0.0000 0.0000 0.0000 1
C C1 8 0.1633 0.3143 0.6173 1
C C2 4 0.0000 0.3809 0.2422 1
C C3 4 0.0000 0.4273 0.6622 1
N N4 8 0.2062 0.2108 0.9239 1
N N5 4 0.0000 0.2275 0.1594 1
] | 1.816 | 0.268 | 0.434 | 0.1928 |
MP | ReN2(OF4)2 | data_[Re4N8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0327]
_cell_length_b [5.8630]
_cell_length_c [12.4883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ReN2(OF4)2]
_chemical_formula_sum '[Re4 N8 O8 F32]'
_cell_volume [661.3672]
_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
[
Re Re0 4 0.2249 0.2500 0.8706 1
N N1 4 0.0099 0.7500 0.7368 1
N N2 4 0.2447 0.2500 0.5694 1
O O3 4 0.0572 0.2500 0.1889 1
O O4 4 0.1285 0.2500 0.5410 1
F F5 8 0.1015 0.5459 0.3803 1
F F6 8 0.1382 0.5273 0.9292 1
F F7 8 0.2211 0.0458 0.7435 1
F F8 4 0.0195 0.2500 0.8268 1
F F9 4 0.2262 0.7500 0.5228 1
] | 0.173 | 0.042 | 0.0972 | 0.0474 |
MP | La3B5O12 | data_[La12B20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6335]
_cell_length_b [8.0569]
_cell_length_c [18.3234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La3B5O12]
_chemical_formula_sum '[La12 B20 O48]'
_cell_volume [979.3059]
_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 8 0.0177 0.0108 0.8985 1
La La1 4 0.0102 0.7500 0.3200 1
B B2 8 0.1234 0.0989 0.2654 1
B B3 4 0.0663 0.2500 0.3875 1
B B4 4 0.1593 0.2500 0.5199 1
B B5 4 0.2147 0.7500 0.5151 1
O O6 8 0.1225 0.0972 0.3410 1
O O7 8 0.1485 0.5435 0.2279 1
O O8 8 0.1666 0.1004 0.0034 1
O O9 4 0.0402 0.7500 0.4616 1
O O10 4 0.0924 0.2500 0.2282 1
O O11 4 0.1358 0.7500 0.5914 1
O O12 4 0.1717 0.2500 0.8474 1
O O13 4 0.2118 0.7500 0.0789 1
O O14 4 0.2214 0.2500 0.4469 1
] | 3.849 | 0.067 | 0.6083 | 0.0682 |
MP | MgH4(CO)4 | data_[Mg12H48C48O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5298]
_cell_length_b [10.1614]
_cell_length_c [18.9412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH4(CO)4]
_chemical_formula_sum '[Mg12 H48 C48 O48]'
_cell_volume [1788.7190]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.3807 0.0705 0.1356 1
Mg Mg1 4 0.4379 0.1260 0.6980 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
Mg Mg3 2 0.5000 0.0000 0.0000 1
H H4 4 0.0160 0.2146 0.5266 1
H H5 4 0.0325 0.6420 0.7183 1
H H6 4 0.0338 0.7033 0.8464 1
H H7 4 0.1260 0.5425 0.9692 1
H H8 4 0.1280 0.0747 0.2147 1
H H9 4 0.2089 0.0645 0.7371 1
H H10 4 0.2157 0.1753 0.4632 1
H H11 4 0.2203 0.2348 0.3379 1
H H12 4 0.2280 0.6375 0.4150 1
H H13 4 0.2477 0.7395 0.7122 1
H H14 4 0.4633 0.6177 0.9247 1
H H15 4 0.4878 0.7286 0.1266 1
C C16 4 0.0740 0.6070 0.8442 1
C C17 4 0.0743 0.5733 0.7727 1
C C18 4 0.1253 0.5175 0.9129 1
C C19 4 0.1276 0.0493 0.2705 1
C C20 4 0.1328 0.2350 0.5683 1
C C21 4 0.1768 0.1054 0.4099 1
C C22 4 0.1789 0.1388 0.3391 1
C C23 4 0.2230 0.5835 0.4637 1
C C24 4 0.2296 0.6552 0.6695 1
C C25 4 0.3168 0.0377 0.7963 1
C C26 4 0.4941 0.7219 0.9282 1
C C27 4 0.4989 0.6515 0.1716 1
O O28 4 0.1031 0.6283 0.6068 1
O O29 4 0.1092 0.5895 0.4579 1
O O30 4 0.1692 0.1444 0.0701 1
O O31 4 0.2177 0.1409 0.6092 1
O O32 4 0.3333 0.0267 0.8675 1
O O33 4 0.3378 0.5199 0.5225 1
O O34 4 0.3435 0.5941 0.6900 1
O O35 4 0.4159 0.0206 0.7853 1
O O36 4 0.4412 0.1858 0.2484 1
O O37 4 0.4524 0.5386 0.1408 1
O O38 4 0.4669 0.2460 0.1210 1
O O39 4 0.4886 0.7018 0.4780 1
] | 4.427 | 0.14 | 0.6428 | 0.1198 |
MP | Tb12Si5S28 | data_[Tb12Si5S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8487]
_cell_length_b [11.3820]
_cell_length_c [11.3888]
_cell_angle_alpha [60.4337]
_cell_angle_beta [64.3921]
_cell_angle_gamma [64.3704]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb12Si5S28]
_chemical_formula_sum '[Tb12 Si5 S28]'
_cell_volume [961.4213]
_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 1 0.1311 0.2341 0.0011 1
Tb Tb1 1 0.1318 0.7470 0.4695 1
Tb Tb2 1 0.2183 0.4652 0.1865 1
Tb Tb3 1 0.2318 0.9321 0.7005 1
Tb Tb4 1 0.3454 0.8067 0.0660 1
Tb Tb5 1 0.3671 0.3156 0.5459 1
Tb Tb6 1 0.6349 0.1856 0.9510 1
Tb Tb7 1 0.6502 0.7033 0.4259 1
Tb Tb8 1 0.7733 0.5697 0.7981 1
Tb Tb9 1 0.7804 0.0420 0.3039 1
Tb Tb10 1 0.8615 0.2709 0.5022 1
Tb Tb11 1 0.8715 0.7614 0.0199 1
Si Si12 1 0.0009 0.2288 0.7711 1
Si Si13 1 0.3333 0.5824 0.7453 1
Si Si14 1 0.3341 0.0868 0.2511 1
Si Si15 1 0.6666 0.0044 0.6626 1
Si Si16 1 0.6668 0.5051 0.1608 1
S S17 1 0.0889 0.4095 0.7298 1
S S18 1 0.0951 0.9492 0.2158 1
S S19 1 0.1037 0.7257 0.7399 1
S S20 1 0.1078 0.2367 0.2525 1
S S21 1 0.1389 0.2255 0.5481 1
S S22 1 0.1648 0.7367 0.9996 1
S S23 1 0.2358 0.0759 0.8382 1
S S24 1 0.2585 0.5633 0.3380 1
S S25 1 0.3327 0.9011 0.4337 1
S S26 1 0.3334 0.3995 0.9321 1
S S27 1 0.4138 0.0452 0.0630 1
S S28 1 0.4211 0.5443 0.5567 1
S S29 1 0.4703 0.2082 0.2216 1
S S30 1 0.4859 0.6930 0.7095 1
S S31 1 0.5210 0.0360 0.5480 1
S S32 1 0.5261 0.5357 0.0429 1
S S33 1 0.5801 0.6925 0.2021 1
S S34 1 0.5821 0.1935 0.7022 1
S S35 1 0.6602 0.8266 0.8535 1
S S36 1 0.6734 0.3133 0.3395 1
S S37 1 0.7377 0.9162 0.1814 1
S S38 1 0.7740 0.3839 0.7050 1
S S39 1 0.8392 0.7423 0.5164 1
S S40 1 0.8509 0.2367 0.9992 1
S S41 1 0.8950 0.0071 0.5188 1
S S42 1 0.8953 0.5071 0.0150 1
S S43 1 0.9013 0.5331 0.3068 1
S S44 1 0.9137 0.0437 0.8067 1
] | 1.654 | 0.016 | 0.4141 | 0.0221 |
MP | FeC3SO3 | data_[Fe4C12S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7461]
_cell_length_b [7.9130]
_cell_length_c [11.6298]
_cell_angle_alpha [83.4180]
_cell_angle_beta [76.1591]
_cell_angle_gamma [78.1791]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeC3SO3]
_chemical_formula_sum '[Fe4 C12 S4 O12]'
_cell_volume [588.6067]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2127 0.8138 0.2384 1
Fe Fe1 2 0.3608 0.4900 0.2810 1
C C2 2 0.0426 0.0152 0.2742 1
C C3 2 0.1564 0.7952 0.0969 1
C C4 2 0.3323 0.4050 0.1501 1
C C5 2 0.3711 0.4943 0.7762 1
C C6 2 0.3890 0.2906 0.3709 1
C C7 2 0.4509 0.8927 0.1780 1
S S8 2 0.0336 0.6226 0.3563 1
S S9 2 0.2623 0.6913 0.4179 1
O O10 2 0.0684 0.8538 0.7055 1
O O11 2 0.1202 0.7832 0.0062 1
O O12 2 0.1989 0.4830 0.8133 1
O O13 2 0.3162 0.3468 0.0666 1
O O14 2 0.3969 0.0535 0.8596 1
O O15 2 0.4112 0.1590 0.4257 1
] | 0.339 | 0.645 | 0.1576 | 0.3485 |
MP | HfMgPt2 | data_[Hf2Mg2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9517]
_cell_length_b [11.1629]
_cell_length_c [15.7869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfMgPt2]
_chemical_formula_sum '[Hf2 Mg2 Pt4]'
_cell_volume [1753.7672]
_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
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.2358 0.5000 0.5000 1
] | 0.948 | 2.54 | 0.3053 | 0.7345 |
MP | Dy3GaO6 | data_[Dy12Ga4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.9078]
_cell_length_b [11.1686]
_cell_length_c [5.4463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Dy3GaO6]
_chemical_formula_sum '[Dy12 Ga4 O24]'
_cell_volume [541.8446]
_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 8 0.1936 0.1054 0.9698 1
Dy Dy1 4 0.0000 0.3981 0.9224 1
Ga Ga2 4 0.0000 0.1930 0.5002 1
O O3 8 0.1582 0.2639 0.6791 1
O O4 8 0.1601 0.4839 0.1973 1
O O5 4 0.0000 0.0386 0.6422 1
O O6 4 0.0000 0.2156 0.1627 1
] | 3.591 | 0.001 | 0.5914 | 0.0024 |
MP | LiVWO6 | data_[Li2V2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
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 [5.1301]
_cell_length_b [6.8176]
_cell_length_c [7.3526]
_cell_angle_alpha [66.0261]
_cell_angle_beta [70.7804]
_cell_angle_gamma [79.1558]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVWO6]
_chemical_formula_sum '[Li2 V2 W2 O12]'
_cell_volume [221.4364]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Li Li1 1 0.5000 0.0000 0.5000 1
V V2 2 0.0461 0.3542 0.2279 1
W W3 2 0.4515 0.6404 0.2671 1
O O4 2 0.0484 0.8835 0.7216 1
O O5 2 0.1708 0.7197 0.1517 1
O O6 2 0.2427 0.4377 0.9374 1
O O7 2 0.2578 0.5649 0.5661 1
O O8 2 0.3145 0.3084 0.3369 1
O O9 2 0.4395 0.1091 0.7756 1
] | 2.876 | 0.06 | 0.5382 | 0.0626 |
MP | Ag9(BiO3)2 | data_[Ag72Bi16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.0145]
_cell_length_b [14.1842]
_cell_length_c [25.1511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ag9(BiO3)2]
_chemical_formula_sum '[Ag72 Bi16 O48]'
_cell_volume [3929.3866]
_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
[
Ag Ag0 16 0.2495 0.1199 0.1579 1
Ag Ag1 8 0.0000 0.2658 0.1545 1
Ag Ag2 8 0.0000 0.3617 0.0537 1
Ag Ag3 8 0.0000 0.4766 0.1518 1
Ag Ag4 8 0.1250 0.4900 0.2500 1
Ag Ag5 8 0.1266 0.2477 0.2500 1
Ag Ag6 8 0.1269 0.5000 0.0000 1
Ag Ag7 8 0.2500 0.2500 0.0000 1
Bi Bi8 16 0.1906 0.1310 0.6206 1
O O9 16 0.2037 0.2639 0.1574 1
O O10 16 0.2044 0.4762 0.1558 1
O O11 16 0.2122 0.3662 0.0485 1
] | 0.56 | 0.254 | 0.2208 | 0.1855 |
MP | CaAs3F15 | data_[Ca4As12F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.3029]
_cell_length_b [10.6592]
_cell_length_c [11.2051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaAs3F15]
_chemical_formula_sum '[Ca4 As12 F60]'
_cell_volume [1230.5555]
_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 0.0002 0.6283 0.6287 1
As As1 4 0.0151 0.2531 0.5105 1
As As2 4 0.2443 0.0670 0.1565 1
As As3 4 0.2444 0.5670 0.3434 1
F F4 4 0.0075 0.7022 0.8377 1
F F5 4 0.0077 0.9154 0.9520 1
F F6 4 0.1419 0.6337 0.4572 1
F F7 4 0.1419 0.1341 0.0432 1
F F8 4 0.1462 0.4342 0.3321 1
F F9 4 0.1468 0.9340 0.1671 1
F F10 4 0.1483 0.4972 0.7317 1
F F11 4 0.1485 0.9974 0.7679 1
F F12 4 0.1515 0.2968 0.8516 1
F F13 4 0.1519 0.7969 0.6485 1
F F14 4 0.1552 0.6437 0.2338 1
F F15 4 0.1555 0.1437 0.2668 1
F F16 4 0.1598 0.9997 0.5441 1
F F17 4 0.1604 0.5010 0.9553 1
F F18 4 0.1837 0.2602 0.5222 1
] | 4.874 | 0.0 | 0.6667 | 0.0 |
MP | Sb2XeClF11 | data_[Sb16Xe8Cl8F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [18.3369]
_cell_length_b [7.5605]
_cell_length_c [17.7961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sb2XeClF11]
_chemical_formula_sum '[Sb16 Xe8 Cl8 F88]'
_cell_volume [2467.1858]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0312 0.0514 0.1580 1
Sb Sb1 4 0.0973 0.3655 0.6367 1
Sb Sb2 4 0.1685 0.8567 0.9134 1
Sb Sb3 4 0.2008 0.9449 0.3851 1
Xe Xe4 4 0.0231 0.3416 0.8938 1
Xe Xe5 4 0.2439 0.8411 0.6599 1
Cl Cl6 4 0.0452 0.3958 0.3823 1
Cl Cl7 4 0.1875 0.6049 0.1577 1
F F8 4 0.0147 0.9598 0.2559 1
F F9 4 0.0170 0.1787 0.6181 1
F F10 4 0.0355 0.4565 0.7128 1
F F11 4 0.0418 0.1131 0.0551 1
F F12 4 0.0476 0.5004 0.5631 1
F F13 4 0.0645 0.8519 0.6574 1
F F14 4 0.0790 0.2574 0.1930 1
F F15 4 0.0950 0.0354 0.8969 1
F F16 4 0.1107 0.7270 0.9826 1
F F17 4 0.1132 0.0809 0.3936 1
F F18 4 0.1203 0.9206 0.1521 1
F F19 4 0.1311 0.7133 0.8345 1
F F20 4 0.1383 0.2098 0.7091 1
F F21 4 0.1505 0.2493 0.5602 1
F F22 4 0.1513 0.7475 0.3443 1
F F23 4 0.1727 0.5403 0.6521 1
F F24 4 0.1884 0.8702 0.4861 1
F F25 4 0.2046 0.3420 0.8845 1
F F26 4 0.2130 0.9795 0.9937 1
F F27 4 0.2187 0.0478 0.2895 1
F F28 4 0.2358 0.9543 0.8438 1
F F29 4 0.2470 0.6635 0.9311 1
] | 2.116 | 0.0 | 0.4677 | 0.0 |
MP | CsSm2Ag3Te5 | data_[Cs4Sm8Ag12Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.7100]
_cell_length_b [16.4289]
_cell_length_c [18.8422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsSm2Ag3Te5]
_chemical_formula_sum '[Cs4 Sm8 Ag12 Te20]'
_cell_volume [1458.0223]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.4406 0.7500 1
Sm Sm1 8 0.0000 0.3086 0.0934 1
Ag Ag2 8 0.0000 0.0845 0.0329 1
Ag Ag3 4 0.0000 0.1583 0.7500 1
Te Te4 8 0.0000 0.0635 0.6186 1
Te Te5 8 0.0000 0.3218 0.5722 1
Te Te6 4 0.0000 0.2460 0.2500 1
] | 1.158 | 0.0 | 0.3422 | 0.0 |
MP | H7C3N3O5 | data_[H28C12N12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6510]
_cell_length_b [6.7907]
_cell_length_c [8.9100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C3N3O5]
_chemical_formula_sum '[H28 C12 N12 O20]'
_cell_volume [689.3656]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1250 0.4731 0.4916 1
H H1 8 0.1852 0.1995 0.0899 1
H H2 8 0.2386 0.1686 0.7530 1
H H3 4 0.0000 0.0574 0.7500 1
C C4 8 0.0732 0.1884 0.3955 1
C C5 4 0.0000 0.4970 0.2500 1
N N6 8 0.0703 0.3901 0.3886 1
N N7 4 0.0000 0.0943 0.2500 1
O O8 8 0.1373 0.0962 0.5231 1
O O9 8 0.1955 0.3334 0.1352 1
O O10 4 0.0000 0.3211 0.7500 1
] | 4.742 | 0.029 | 0.6599 | 0.0354 |
MP | AgAuCl4 | data_[Ag4Au4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2312]
_cell_length_b [4.3890]
_cell_length_c [13.2070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgAuCl4]
_chemical_formula_sum '[Ag4 Au4 Cl16]'
_cell_volume [684.8875]
_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
[
Ag Ag0 4 0.0000 0.4917 0.7500 1
Au Au1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.1107 0.0573 0.4052 1
Cl Cl3 8 0.1237 0.3122 0.6465 1
] | 0.841 | 0.0 | 0.2844 | 0.0 |
MP | TbAgSe2 | data_[Tb4Ag4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [5.7509]
_cell_length_b [5.7509]
_cell_length_c [12.0494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [TbAgSe2]
_chemical_formula_sum '[Tb4 Ag4 Se8]'
_cell_volume [398.5055]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.5090 1
Ag Ag1 4 0.0000 0.0000 0.0136 1
Se Se2 4 0.0000 0.0000 0.2686 1
Se Se3 4 0.0000 0.0000 0.7489 1
] | 0.468 | 0.032 | 0.1963 | 0.0383 |
MP | HoBi2IO4 | data_[Ho1Bi2I1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9374]
_cell_length_b [3.9374]
_cell_length_c [9.6870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HoBi2IO4]
_chemical_formula_sum '[Ho1 Bi2 I1 O4]'
_cell_volume [150.1769]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2565 1
I I2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1415 1
] | 1.391 | 0.0 | 0.3782 | 0.0 |
MP | CeSe2 | data_[Ce18Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [12.4810]
_cell_length_b [14.9003]
_cell_length_c [29.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce18 Se36]'
_cell_volume [4933.9811]
_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
[
Ce Ce0 4 0.0644 0.1758 0.5089 1
Ce Ce1 4 0.2729 0.3467 0.4211 1
Ce Ce2 4 0.2882 0.3518 0.6785 1
Ce Ce3 4 0.3100 0.3978 0.0556 1
Ce Ce4 2 0.0000 0.4959 0.7500 1
Se Se5 4 0.1276 0.3921 0.3261 1
Se Se6 4 0.1306 0.2788 0.0293 1
Se Se7 4 0.1418 0.3885 0.7239 1
Se Se8 4 0.1907 0.2023 0.4536 1
Se Se9 4 0.1922 0.2248 0.6061 1
Se Se10 4 0.2744 0.4902 0.4778 1
Se Se11 4 0.3199 0.4946 0.1362 1
Se Se12 4 0.4873 0.3080 0.4240 1
Se Se13 2 0.0000 0.0000 0.0000 1
Se Se14 2 0.5000 0.3006 0.7500 1
] | 0.988 | 0.545 | 0.3127 | 0.3129 |
MP | Li3TiMn3O8 | data_[Li9Ti3Mn9O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9070]
_cell_length_b [6.1122]
_cell_length_c [14.6639]
_cell_angle_alpha [94.8186]
_cell_angle_beta [90.7651]
_cell_angle_gamma [118.2071]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3TiMn3O8]
_chemical_formula_sum '[Li9 Ti3 Mn9 O24]'
_cell_volume [464.0643]
_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 0.1675 0.8342 0.1685 1
Li Li1 2 0.1713 0.3437 0.6688 1
Li Li2 2 0.3419 0.1743 0.3356 1
Li Li3 1 0.0000 0.0000 0.5000 1
Li Li4 1 0.0000 0.5000 0.0000 1
Li Li5 1 0.5000 0.0000 0.0000 1
Ti Ti6 2 0.3374 0.6573 0.3367 1
Ti Ti7 1 0.0000 0.0000 0.0000 1
Mn Mn8 2 0.1668 0.3338 0.1668 1
Mn Mn9 2 0.1702 0.8313 0.6701 1
Mn Mn10 2 0.3346 0.1656 0.8338 1
Mn Mn11 1 0.0000 0.5000 0.5000 1
Mn Mn12 1 0.5000 0.0000 0.5000 1
Mn Mn13 1 0.5000 0.5000 0.0000 1
O O14 2 0.0282 0.0043 0.7508 1
O O15 2 0.0404 0.5166 0.2494 1
O O16 2 0.1361 0.8259 0.9201 1
O O17 2 0.1513 0.3572 0.4081 1
O O18 2 0.1750 0.3001 0.9249 1
O O19 2 0.1914 0.8420 0.4166 1
O O20 2 0.3002 0.1567 0.0852 1
O O21 2 0.3009 0.6637 0.5871 1
O O22 2 0.3492 0.1561 0.5839 1
O O23 2 0.3598 0.6697 0.0819 1
O O24 2 0.4699 0.4927 0.2560 1
O O25 2 0.4985 0.0390 0.7426 1
] | 1.175 | 0.056 | 0.345 | 0.0594 |
MP | MnAlF5 | data_[Mn2Al2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6372]
_cell_length_b [6.3854]
_cell_length_c [7.6768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnAlF5]
_chemical_formula_sum '[Mn2 Al2 F10]'
_cell_volume [178.2934]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.0000 0.0000 0.5000 1
F F2 4 0.0000 0.0000 0.2663 1
F F3 4 0.0000 0.2905 0.5000 1
F F4 2 0.0000 0.5000 0.0000 1
] | 4.484 | 0.009 | 0.646 | 0.014 |
MP | CuH12C3S3IN6 | data_[Cu8H96C24S24I8N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [14.4409]
_cell_length_b [14.4409]
_cell_length_c [14.3834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [CuH12C3S3IN6]
_chemical_formula_sum '[Cu8 H96 C24 S24 I8 N48]'
_cell_volume [2999.4841]
_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 0.0263 0.6371 0.9211 1
H H1 8 0.0004 0.7868 0.1806 1
H H2 8 0.0015 0.4497 0.8508 1
H H3 8 0.0016 0.0690 0.3650 1
H H4 8 0.0087 0.3278 0.8566 1
H H5 8 0.0208 0.8524 0.6416 1
H H6 8 0.0286 0.1828 0.4016 1
H H7 8 0.0448 0.7509 0.0715 1
H H8 8 0.0829 0.2558 0.9717 1
H H9 8 0.0979 0.7617 0.6173 1
H H10 8 0.1374 0.3197 0.0619 1
H H11 8 0.1516 0.2345 0.7149 1
H H12 8 0.2126 0.7262 0.3849 1
C C13 8 0.0691 0.3968 0.9648 1
C C14 8 0.0920 0.2762 0.5918 1
C C15 8 0.1089 0.8470 0.8949 1
S S16 8 0.0030 0.4065 0.2656 1
S S17 8 0.1125 0.3267 0.4855 1
S S18 8 0.1476 0.7412 0.9348 1
I I19 8 0.0314 0.1350 0.8463 1
N N20 8 0.0088 0.2448 0.6174 1
N N21 8 0.0192 0.8663 0.8844 1
N N22 8 0.0239 0.3914 0.8842 1
N N23 8 0.0863 0.8301 0.6260 1
N N24 8 0.0949 0.3175 0.0053 1
N N25 8 0.1614 0.2677 0.6531 1
] | 2.744 | 0.022 | 0.5272 | 0.0285 |
MP | XeNO3F | data_[Xe4N4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7910]
_cell_length_b [9.0931]
_cell_length_c [9.6589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [XeNO3F]
_chemical_formula_sum '[Xe4 N4 O12 F4]'
_cell_volume [420.7514]
_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
[
Xe Xe0 4 0.1598 0.5418 0.7793 1
N N1 4 0.4814 0.6824 0.5398 1
O O2 4 0.2843 0.6256 0.4779 1
O O3 4 0.3303 0.2417 0.5076 1
O O4 4 0.4881 0.1624 0.8181 1
F F5 4 0.1740 0.5685 0.1258 1
] | 2.251 | 0.028 | 0.4816 | 0.0345 |
MP | Li4Ti3Mn4(CoO9)2 | data_[Li8Ti6Mn8Co4O36]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.9073]
_cell_length_b [8.9134]
_cell_length_c [25.0712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li4Ti3Mn4(CoO9)2]
_chemical_formula_sum '[Li8 Ti6 Mn8 Co4 O36]'
_cell_volume [649.7013]
_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 0.5000 0.0493 0.7127 1
Li Li1 2 0.5000 0.0620 0.4905 1
Li Li2 2 0.5000 0.4313 0.5007 1
Li Li3 2 0.5000 0.4361 0.2987 1
Ti Ti4 2 0.0000 0.3905 0.6959 1
Ti Ti5 2 0.5000 0.2432 0.3916 1
Ti Ti6 2 0.5000 0.2445 0.6036 1
Mn Mn7 2 0.0000 0.1163 0.0851 1
Mn Mn8 2 0.0000 0.3854 0.9150 1
Mn Mn9 2 0.5000 0.2100 0.8148 1
Mn Mn10 2 0.5000 0.2661 0.1909 1
Co Co11 2 0.0000 0.1054 0.3061 1
Co Co12 2 0.5000 0.2528 0.0005 1
O O13 2 0.0000 0.0970 0.7810 1
O O14 2 0.0000 0.1085 0.0077 1
O O15 2 0.0000 0.1430 0.1618 1
O O16 2 0.0000 0.1935 0.6594 1
O O17 2 0.0000 0.2020 0.4403 1
O O18 2 0.0000 0.2899 0.5570 1
O O19 2 0.0000 0.3063 0.3387 1
O O20 2 0.0000 0.3419 0.8400 1
O O21 2 0.0000 0.3962 0.2147 1
O O22 2 0.0000 0.3973 0.9925 1
O O23 2 0.5000 0.0273 0.5845 1
O O24 2 0.5000 0.0580 0.3557 1
O O25 2 0.5000 0.1445 0.2594 1
O O26 2 0.5000 0.2449 0.9245 1
O O27 2 0.5000 0.2567 0.0773 1
O O28 2 0.5000 0.3545 0.7435 1
O O29 2 0.5000 0.4304 0.6425 1
O O30 2 0.5000 0.4713 0.4134 1
] | 0.764 | 0.076 | 0.2683 | 0.0752 |
MP | Li3TiMn4O8 | data_[Li6Ti2Mn8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1140]
_cell_length_b [6.1363]
_cell_length_c [10.6035]
_cell_angle_alpha [74.9746]
_cell_angle_beta [73.4794]
_cell_angle_gamma [60.4572]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3TiMn4O8]
_chemical_formula_sum '[Li6 Ti2 Mn8 O16]'
_cell_volume [328.4064]
_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 0.2501 0.2502 0.7509 1
Li Li1 2 0.2568 0.7647 0.2351 1
Li Li2 1 0.0000 0.5000 0.5000 1
Li Li3 1 0.5000 0.0000 0.0000 1
Ti Ti4 1 0.0000 0.0000 0.5000 1
Ti Ti5 1 0.5000 0.5000 0.0000 1
Mn Mn6 2 0.2500 0.2432 0.2486 1
Mn Mn7 2 0.2565 0.7447 0.7480 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
Mn Mn9 1 0.0000 0.5000 0.0000 1
Mn Mn10 1 0.5000 0.0000 0.5000 1
Mn Mn11 1 0.5000 0.5000 0.5000 1
O O12 2 0.1104 0.6576 0.6137 1
O O13 2 0.1127 0.1232 0.1198 1
O O14 2 0.1486 0.1084 0.6074 1
O O15 2 0.1558 0.6094 0.1217 1
O O16 2 0.3382 0.8764 0.3765 1
O O17 2 0.3720 0.8591 0.8911 1
O O18 2 0.3863 0.3884 0.8829 1
O O19 2 0.3865 0.3317 0.3858 1
] | 0.137 | 0.075 | 0.0817 | 0.0745 |
MP | Nd2ZnPtO6 | data_[Nd4Zn2Pt2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5063]
_cell_length_b [5.8469]
_cell_length_c [9.6027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2ZnPtO6]
_chemical_formula_sum '[Nd4 Zn2 Pt2 O12]'
_cell_volume [254.1306]
_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 0.2323 0.0689 0.7510 1
Zn Zn1 2 0.5000 0.0000 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1330 0.2046 0.4442 1
O O4 4 0.2483 0.6951 0.4468 1
O O5 4 0.3552 0.0351 0.2476 1
] | 1.7 | 0.017 | 0.4199 | 0.0232 |
MP | TaBi3O7 | data_[Ta2Bi6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.9085]
_cell_length_b [3.7706]
_cell_length_c [12.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaBi3O7]
_chemical_formula_sum '[Ta2 Bi6 O14]'
_cell_volume [330.6370]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0472 0.5000 0.5057 1
Bi Bi1 2 0.0046 0.0000 0.0145 1
Bi Bi2 2 0.2496 0.0000 0.7377 1
Bi Bi3 2 0.2545 0.5000 0.2744 1
O O4 2 0.0330 0.5000 0.6598 1
O O5 2 0.0603 0.0000 0.1975 1
O O6 2 0.1618 0.0000 0.5454 1
O O7 2 0.1836 0.5000 0.0302 1
O O8 2 0.3154 0.5000 0.4697 1
O O9 2 0.4236 0.5000 0.8245 1
O O10 2 0.4533 0.0000 0.3532 1
] | 1.957 | 0.161 | 0.4504 | 0.133 |
MP | Sb2(SO4)3 | data_[Sb16S24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0726]
_cell_length_b [9.2326]
_cell_length_c [25.4540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sb2(SO4)3]
_chemical_formula_sum '[Sb16 S24 O96]'
_cell_volume [2132.1246]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.0038 0.1193 0.5634 1
Sb Sb1 8 0.0090 0.1960 0.8204 1
S S2 8 0.1441 0.5551 0.7972 1
S S3 8 0.1489 0.2363 0.9497 1
S S4 8 0.1905 0.0876 0.1163 1
O O5 8 0.0716 0.1032 0.9599 1
O O6 8 0.0853 0.1364 0.4830 1
O O7 8 0.0891 0.1788 0.0818 1
O O8 8 0.0900 0.5940 0.8498 1
O O9 8 0.0935 0.6682 0.7589 1
O O10 8 0.0939 0.0903 0.2799 1
O O11 8 0.0947 0.0156 0.1562 1
O O12 8 0.1394 0.2126 0.3941 1
O O13 8 0.1889 0.0527 0.7969 1
O O14 8 0.1903 0.7334 0.9658 1
O O15 8 0.2023 0.6805 0.1434 1
O O16 8 0.2401 0.0190 0.5810 1
] | 3.462 | 0.024 | 0.5825 | 0.0305 |
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