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 | ReS8NO2 | data_[Re2S16N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
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 [P-1]
_cell_length_a [7.8604]
_cell_length_b [8.7462]
_cell_length_c [10.2073]
_cell_angle_alpha [83.8760]
_cell_angle_beta [77.6160]
_cell_angle_gamma [78.2088]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReS8NO2]
_chemical_formula_sum '[Re2 S16 N2 O4]'
_cell_volume [669.4948]
_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
[
Re Re0 2 0.1048 0.9077 0.8875 1
S S1 2 0.0100 0.0668 0.7168 1
S S2 2 0.0166 0.7002 0.7804 1
S S3 2 0.1189 0.7092 0.2399 1
S S4 2 0.1358 0.6603 0.0510 1
S S5 2 0.1904 0.0934 0.9813 1
S S6 2 0.2224 0.6418 0.6253 1
S S7 2 0.3992 0.8021 0.8215 1
S S8 2 0.4409 0.6064 0.7140 1
N N9 2 0.3259 0.1927 0.9700 1
O O10 2 0.4238 0.9226 0.3831 1
O O11 2 0.4569 0.1932 0.6133 1
] | 0.35 | 0.775 | 0.1612 | 0.3904 |
MP | Si3NCl9 | data_[Si6N2Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4018]
_cell_length_b [10.1676]
_cell_length_c [10.9033]
_cell_angle_alpha [86.8232]
_cell_angle_beta [76.0390]
_cell_angle_gamma [64.2644]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si3NCl9]
_chemical_formula_sum '[Si6 N2 Cl18]'
_cell_volume [909.7120]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0124 0.2689 0.2095 1
Si Si1 2 0.1936 0.6534 0.4394 1
Si Si2 2 0.3168 0.3204 0.2011 1
N N3 2 0.1774 0.2630 0.2375 1
Cl Cl4 2 0.0211 0.2838 0.6110 1
Cl Cl5 2 0.0372 0.1649 0.0445 1
Cl Cl6 2 0.0854 0.8438 0.6474 1
Cl Cl7 2 0.1827 0.5287 0.7799 1
Cl Cl8 2 0.2885 0.4998 0.0982 1
Cl Cl9 2 0.3294 0.7434 0.3215 1
Cl Cl10 2 0.3330 0.4060 0.3881 1
Cl Cl11 2 0.4448 0.9714 0.4460 1
Cl Cl12 2 0.4475 0.8309 0.8558 1
] | 1.01 | 0.396 | 0.3167 | 0.253 |
MP | Sr2Sb3 | data_[Sr16Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7391]
_cell_length_b [13.1147]
_cell_length_c [15.3479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2Sb3]
_chemical_formula_sum '[Sr16 Sb24]'
_cell_volume [1356.4613]
_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 0.0058 0.7214 0.2443 1
Sr Sr1 4 0.2469 0.6270 0.9960 1
Sr Sr2 4 0.2538 0.1239 0.0036 1
Sr Sr3 4 0.4926 0.0286 0.2475 1
Sb Sb4 4 0.0340 0.5312 0.6620 1
Sb Sb5 4 0.0848 0.0453 0.6541 1
Sb Sb6 4 0.2357 0.6167 0.4234 1
Sb Sb7 4 0.2628 0.1315 0.4283 1
Sb Sb8 4 0.4196 0.2046 0.6568 1
Sb Sb9 4 0.4646 0.7215 0.6593 1
] | 0.156 | 0.0 | 0.0901 | 0.0 |
MP | P4WO13 | data_[P8W2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2128]
_cell_length_b [7.9931]
_cell_length_c [13.9549]
_cell_angle_alpha [78.4825]
_cell_angle_beta [86.5921]
_cell_angle_gamma [81.3208]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [P4WO13]
_chemical_formula_sum '[P8 W2 O26]'
_cell_volume [562.9646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 1 0.1191 0.7950 0.1274 1
P P1 1 0.3038 0.6476 0.8031 1
P P2 1 0.3383 0.5749 0.3153 1
P P3 1 0.6388 0.4301 0.6777 1
P P4 1 0.6797 0.3491 0.2032 1
P P5 1 0.8725 0.2080 0.8631 1
P P6 1 0.9902 0.1035 0.3517 1
P P7 1 0.9955 0.8801 0.6512 1
W W8 1 0.4336 0.0488 0.7541 1
W W9 1 0.5551 0.9475 0.2409 1
O O10 1 0.0322 0.7394 0.7544 1
O O11 1 0.0640 0.8079 0.5638 1
O O12 1 0.1532 0.7575 0.0294 1
O O13 1 0.1607 0.1245 0.8430 1
O O14 1 0.1676 0.6338 0.2179 1
O O15 1 0.1706 0.0197 0.6699 1
O O16 1 0.1913 0.5591 0.4076 1
O O17 1 0.2706 0.0134 0.3301 1
O O18 1 0.2851 0.5063 0.8853 1
O O19 1 0.3030 0.9241 0.1508 1
O O20 1 0.4308 0.8092 0.8180 1
O O21 1 0.4505 0.2862 0.6919 1
O O22 1 0.4687 0.5962 0.7084 1
O O23 1 0.5044 0.3979 0.2968 1
O O24 1 0.5429 0.7084 0.2989 1
O O25 1 0.5533 0.1906 0.1840 1
O O26 1 0.6988 0.0735 0.8386 1
O O27 1 0.7057 0.4926 0.1228 1
O O28 1 0.7086 0.9682 0.6646 1
O O29 1 0.7655 0.4680 0.5821 1
O O30 1 0.8052 0.9725 0.3314 1
O O31 1 0.8182 0.2521 0.9590 1
O O32 1 0.8322 0.3624 0.7682 1
O O33 1 0.8382 0.8835 0.1539 1
O O34 1 0.9403 0.1642 0.4436 1
O O35 1 0.9474 0.2558 0.2537 1
] | 2.057 | 0.057 | 0.4614 | 0.0602 |
MP | LiCa3As2H | data_[Li4Ca12As8H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4806]
_cell_length_b [4.2834]
_cell_length_c [11.8783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCa3As2H]
_chemical_formula_sum '[Li4 Ca12 As8 H4]'
_cell_volume [584.1222]
_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 0.1320 0.2500 0.1386 1
Ca Ca1 4 0.0601 0.2500 0.3784 1
Ca Ca2 4 0.1353 0.7500 0.9389 1
Ca Ca3 4 0.2096 0.2500 0.7040 1
As As4 4 0.0185 0.7500 0.1756 1
As As5 4 0.1839 0.7500 0.5140 1
H H6 4 0.2362 0.2500 0.2798 1
] | 1.442 | 0.0 | 0.3856 | 0.0 |
MP | BaSO2 | data_[Ba4S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9554]
_cell_length_b [4.9771]
_cell_length_c [6.9673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaSO2]
_chemical_formula_sum '[Ba4 S4 O8]'
_cell_volume [310.5477]
_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 0.1942 0.2500 0.1842 1
S S1 4 0.0718 0.2500 0.7215 1
O O2 4 0.0855 0.7500 0.3787 1
O O3 4 0.2030 0.2500 0.5653 1
] | 1.513 | 0.49 | 0.3954 | 0.2918 |
MP | RbAuI3 | data_[Rb4Au4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8094]
_cell_length_b [8.0744]
_cell_length_c [8.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbAuI3]
_chemical_formula_sum '[Rb4 Au4 I12]'
_cell_volume [875.1419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2309 0.5000 0.2325 1
Au Au1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
I I3 8 0.0361 0.2360 0.8164 1
I I4 4 0.2146 0.5000 0.6459 1
] | 0.706 | 0.0 | 0.2556 | 0.0 |
MP | NbTl3S4 | data_[Nb2Tl6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.8199]
_cell_length_b [7.8199]
_cell_length_c [7.8199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [NbTl3S4]
_chemical_formula_sum '[Nb2 Tl6 S8]'
_cell_volume [478.1879]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
Tl Tl1 6 0.0000 0.0000 0.5000 1
S S2 8 0.1696 0.1696 0.8304 1
] | 2.458 | 0.0 | 0.5017 | 0.0 |
MP | Sm2Th3O9 | data_[Sm4Th6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9602]
_cell_length_b [3.9602]
_cell_length_c [28.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Sm2Th3O9]
_chemical_formula_sum '[Sm4 Th6 O18]'
_cell_volume [439.4179]
_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
[
Sm Sm0 4 0.0000 0.0000 0.1943 1
Th Th1 4 0.0000 0.0000 0.3997 1
Th Th2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0000 0.5000 0.0470 1
O O4 4 0.0000 0.5000 0.1456 1
O O5 4 0.0000 0.5000 0.5533 1
O O6 4 0.0000 0.5000 0.6565 1
O O7 2 0.0000 0.5000 0.2500 1
] | 2.613 | 0.058 | 0.5158 | 0.061 |
MP | Sr2VClO4 | data_[Sr8V4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.6521]
_cell_length_b [7.5898]
_cell_length_c [11.6467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Sr2VClO4]
_chemical_formula_sum '[Sr8 V4 Cl4 O16]'
_cell_volume [588.0234]
_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 0.1377 0.0334 0.7500 1
Sr Sr1 4 0.3757 0.7500 0.0000 1
V V2 4 0.1279 0.2500 0.0000 1
Cl Cl3 4 0.4929 0.1918 0.2500 1
O O4 8 0.0283 0.7259 0.1197 1
O O5 8 0.2852 0.0727 0.5296 1
] | 3.763 | 0.0 | 0.6028 | 0.0 |
MP | Na3Sr4La3Ti10O30 | data_[Na3Sr4La3Ti10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5436]
_cell_length_b [5.5488]
_cell_length_c [19.9046]
_cell_angle_alpha [97.9384]
_cell_angle_beta [97.9267]
_cell_angle_gamma [90.4371]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Sr4La3Ti10O30]
_chemical_formula_sum '[Na3 Sr4 La3 Ti10 O30]'
_cell_volume [600.3925]
_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 0.1488 0.6430 0.3001 1
Na Na1 1 0.3472 0.8496 0.6985 1
Na Na2 1 0.7461 0.2464 0.4990 1
Sr Sr3 1 0.0489 0.5509 0.1005 1
Sr Sr4 1 0.4482 0.9526 0.8973 1
Sr Sr5 1 0.5496 0.0499 0.0989 1
Sr Sr6 1 0.9493 0.4531 0.8989 1
La La7 1 0.2460 0.7456 0.4985 1
La La8 1 0.6492 0.1406 0.2997 1
La La9 1 0.8462 0.3501 0.6973 1
Ti Ti10 1 0.0974 0.0952 0.2005 1
Ti Ti11 1 0.1971 0.1913 0.3997 1
Ti Ti12 1 0.2953 0.2972 0.5977 1
Ti Ti13 1 0.3934 0.4020 0.7963 1
Ti Ti14 1 0.4992 0.5032 0.9985 1
Ti Ti15 1 0.5998 0.5960 0.2011 1
Ti Ti16 1 0.6967 0.6902 0.3992 1
Ti Ti17 1 0.7936 0.7968 0.5981 1
Ti Ti18 1 0.8977 0.9060 0.7962 1
Ti Ti19 1 0.9987 0.0024 0.9983 1
O O20 1 0.0459 0.5479 0.6002 1
O O21 1 0.0526 0.0350 0.5838 1
O O22 1 0.0754 0.0757 0.1014 1
O O23 1 0.1107 0.1229 0.3017 1
O O24 1 0.1479 0.6461 0.7981 1
O O25 1 0.1522 0.1600 0.8099 1
O O26 1 0.2492 0.2440 0.9911 1
O O27 1 0.2500 0.7489 0.0001 1
O O28 1 0.2846 0.3016 0.5004 1
O O29 1 0.3097 0.3184 0.6990 1
O O30 1 0.3591 0.8602 0.2028 1
O O31 1 0.3674 0.3523 0.2143 1
O O32 1 0.4476 0.9507 0.4015 1
O O33 1 0.4544 0.4364 0.3847 1
O O34 1 0.4734 0.4746 0.8994 1
O O35 1 0.5278 0.5295 0.1015 1
O O36 1 0.5554 0.0573 0.6000 1
O O37 1 0.5601 0.5591 0.6154 1
O O38 1 0.6543 0.1521 0.7981 1
O O39 1 0.6557 0.6325 0.7861 1
O O40 1 0.6833 0.6968 0.3015 1
O O41 1 0.7040 0.7193 0.5003 1
O O42 1 0.7530 0.2517 0.0003 1
O O43 1 0.7556 0.7554 0.0091 1
O O44 1 0.8434 0.8525 0.1907 1
O O45 1 0.8482 0.3494 0.2025 1
O O46 1 0.8828 0.8927 0.6990 1
O O47 1 0.9259 0.9281 0.8994 1
O O48 1 0.9573 0.4611 0.4013 1
O O49 1 0.9614 0.9614 0.4162 1
] | 1.942 | 0.009 | 0.4487 | 0.014 |
MP | TeC4S4(N4Cl)2 | data_[Te4C16S16N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.6161]
_cell_length_b [11.1339]
_cell_length_c [9.2399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TeC4S4(N4Cl)2]
_chemical_formula_sum '[Te4 C16 S16 N32 Cl8]'
_cell_volume [2003.7699]
_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
[
Te Te0 4 0.0000 0.2017 0.2500 1
C C1 8 0.1156 0.2840 0.9613 1
C C2 8 0.2294 0.0271 0.2962 1
S S3 8 0.0258 0.0022 0.1104 1
S S4 8 0.1535 0.4420 0.1731 1
N N5 8 0.1044 0.3468 0.0714 1
N N6 8 0.1211 0.2254 0.8600 1
N N7 8 0.1831 0.0930 0.2423 1
N N8 8 0.2218 0.4505 0.1329 1
Cl Cl9 8 0.0773 0.3344 0.4483 1
] | 0.034 | 0.5 | 0.0279 | 0.2957 |
MP | La3BWO9 | data_[La6B2W2O18]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.9258]
_cell_length_b [8.9258]
_cell_length_c [5.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3BWO9]
_chemical_formula_sum '[La6 B2 W2 O18]'
_cell_volume [391.9562]
_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 6 0.0824 0.7232 0.7170 1
B B1 2 0.0000 0.0000 0.3830 1
W W2 2 0.3333 0.6667 0.2542 1
O O3 6 0.0487 0.8749 0.3761 1
O O4 6 0.1391 0.5226 0.4731 1
O O5 6 0.2003 0.4714 0.0492 1
] | 3.795 | 0.0 | 0.6049 | 0.0 |
MP | K2NaSmCl6 | data_[K8Na4Sm4Cl24]
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
Sm 1.1700 1.8500 1.2290
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8531]
_cell_length_b [10.8531]
_cell_length_c [10.8531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaSmCl6]
_chemical_formula_sum '[K8 Na4 Sm4 Cl24]'
_cell_volume [1278.3942]
_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
Sm Sm2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2475 1
] | 4.86 | 0.052 | 0.666 | 0.056 |
MP | BaN6 | data_[Ba2N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5278]
_cell_length_b [4.4422]
_cell_length_c [9.8065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaN6]
_chemical_formula_sum '[Ba2 N12]'
_cell_volume [237.7967]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1706 0.7500 0.2188 1
N N1 2 0.1409 0.7500 0.9037 1
N N2 2 0.2212 0.2500 0.4169 1
N N3 2 0.2565 0.2500 0.5395 1
N N4 2 0.2919 0.2500 0.6619 1
N N5 2 0.3510 0.7500 0.8900 1
N N6 2 0.4402 0.2500 0.1215 1
] | 3.815 | 0.139 | 0.6062 | 0.1192 |
MP | Th(CuP)2 | data_[Th1Cu2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0177]
_cell_length_b [4.0177]
_cell_length_c [6.4861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Th(CuP)2]
_chemical_formula_sum '[Th1 Cu2 P2]'
_cell_volume [90.6718]
_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
[
Th Th0 1 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.3333 0.6667 0.6377 1
P P2 2 0.3333 0.6667 0.2675 1
] | 0.12 | 0.0 | 0.074 | 0.0 |
MP | ReCNCl3O2 | data_[Re8C8N8Cl24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6620]
_cell_length_b [8.4527]
_cell_length_c [17.2597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ReCNCl3O2]
_chemical_formula_sum '[Re8 C8 N8 Cl24 O16]'
_cell_volume [2212.1614]
_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
[
Re Re0 8 0.0454 0.4748 0.2161 1
C C1 8 0.1590 0.0661 0.4092 1
N N2 8 0.1356 0.2362 0.6159 1
Cl Cl3 8 0.0432 0.4270 0.9132 1
Cl Cl4 8 0.0568 0.2274 0.1723 1
Cl Cl5 8 0.1666 0.4012 0.8053 1
O O6 8 0.1230 0.0574 0.4549 1
O O7 8 0.1953 0.9248 0.8636 1
] | 0.554 | 0.793 | 0.2192 | 0.3959 |
MP | PrNb5O14 | data_[Pr4Nb20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.7897]
_cell_length_b [20.5587]
_cell_length_c [6.3484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [PrNb5O14]
_chemical_formula_sum '[Pr4 Nb20 O56]'
_cell_volume [1016.6726]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.2642 0.9540 1
Nb Nb1 8 0.2478 0.3272 0.4107 1
Nb Nb2 8 0.2482 0.0934 0.0512 1
Nb Nb3 4 0.2487 0.5000 0.4972 1
O O4 8 0.2123 0.2771 0.6650 1
O O5 8 0.2310 0.1829 0.9258 1
O O6 8 0.2440 0.4359 0.2342 1
O O7 8 0.2452 0.4033 0.6091 1
O O8 4 0.0000 0.0987 0.0896 1
O O9 4 0.0000 0.1717 0.6109 1
O O10 4 0.0000 0.3196 0.3289 1
O O11 4 0.0000 0.3839 0.9136 1
O O12 4 0.2357 0.5000 0.8412 1
O O13 2 0.0000 0.0000 0.4999 1
O O14 2 0.0000 0.5000 0.4956 1
] | 2.095 | 0.025 | 0.4655 | 0.0315 |
MP | Y2PdPb | data_[Y4Pd2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9501]
_cell_length_b [13.5450]
_cell_length_c [19.1511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2PdPb]
_chemical_formula_sum '[Y4 Pd2 Pb2]'
_cell_volume [2840.4781]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2379 0.0000 0.0000 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.016 | 2.453 | 0.0153 | 0.7229 |
MP | Ba5Re3BrO15 | data_[Ba10Re6Br2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [11.1786]
_cell_length_b [11.1786]
_cell_length_c [7.9553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Ba5Re3BrO15]
_chemical_formula_sum '[Ba10 Re6 Br2 O30]'
_cell_volume [860.9220]
_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 0.0000 0.2683 0.7430 1
Ba Ba1 4 0.3333 0.6667 0.0034 1
Re Re2 6 0.0000 0.3922 0.2988 1
Br Br3 2 0.0000 0.0000 0.4707 1
O O4 12 0.1303 0.5527 0.7597 1
O O5 12 0.1312 0.3903 0.4387 1
O O6 6 0.0000 0.2993 0.1199 1
] | 2.54 | 0.0 | 0.5092 | 0.0 |
MP | Mo(WS3)2 | data_[Mo1W2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1900]
_cell_length_b [3.1900]
_cell_length_c [29.0987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo(WS3)2]
_chemical_formula_sum '[Mo1 W2 S6]'
_cell_volume [256.4409]
_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
[
Mo Mo0 1 0.0000 0.0000 0.1156 1
W W1 1 0.0000 0.0000 0.5783 1
W W2 1 0.3333 0.6667 0.3470 1
S S3 1 0.0000 0.0000 0.2930 1
S S4 1 0.0000 0.0000 0.4010 1
S S5 1 0.3333 0.6667 0.0619 1
S S6 1 0.3333 0.6667 0.1694 1
S S7 1 0.3333 0.6667 0.5243 1
S S8 1 0.3333 0.6667 0.6323 1
] | 1.193 | 0.005 | 0.3479 | 0.0088 |
MP | Ti(Ag4S3)2 | data_[Ti4Ag32S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.3496]
_cell_length_b [7.5720]
_cell_length_c [10.7385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ti(Ag4S3)2]
_chemical_formula_sum '[Ti4 Ag32 S24]'
_cell_volume [1248.1050]
_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 0.1274 0.7567 0.5151 1
Ag Ag1 4 0.0191 0.4970 0.7583 1
Ag Ag2 4 0.0507 0.2792 0.5259 1
Ag Ag3 4 0.0800 0.9387 0.8452 1
Ag Ag4 4 0.0825 0.8954 0.1928 1
Ag Ag5 4 0.1226 0.2729 0.9935 1
Ag Ag6 4 0.2268 0.6225 0.1896 1
Ag Ag7 4 0.2289 0.4939 0.7990 1
Ag Ag8 4 0.2354 0.9509 0.0162 1
S S9 4 0.0065 0.7781 0.6405 1
S S10 4 0.1207 0.7068 0.0053 1
S S11 4 0.1214 0.2388 0.7562 1
S S12 4 0.1222 0.0139 0.4038 1
S S13 4 0.1281 0.5140 0.3855 1
S S14 4 0.2468 0.7628 0.6440 1
] | 0.646 | 0.034 | 0.2418 | 0.0402 |
MP | Sr16Cu8O23 | data_[Sr16Cu8O23]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8725]
_cell_length_b [10.2055]
_cell_length_c [11.3748]
_cell_angle_alpha [106.4374]
_cell_angle_beta [98.0931]
_cell_angle_gamma [105.4360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr16Cu8O23]
_chemical_formula_sum '[Sr16 Cu8 O23]'
_cell_volume [717.1556]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0308 0.7407 0.8753 1
Sr Sr1 2 0.0944 0.3870 0.8769 1
Sr Sr2 2 0.1557 0.8644 0.6245 1
Sr Sr3 2 0.2073 0.5097 0.6288 1
Sr Sr4 2 0.2804 0.9907 0.3748 1
Sr Sr5 2 0.3414 0.6407 0.3710 1
Sr Sr6 2 0.4054 0.1146 0.1255 1
Sr Sr7 2 0.4666 0.7598 0.1237 1
Cu Cu8 2 0.0660 0.0648 0.8758 1
Cu Cu9 2 0.1876 0.1868 0.6245 1
Cu Cu10 2 0.3207 0.3201 0.3795 1
Cu Cu11 2 0.4381 0.4370 0.1266 1
O O12 2 0.0485 0.7366 0.3750 1
O O13 2 0.1029 0.4021 0.3846 1
O O14 2 0.1168 0.1175 0.2461 1
O O15 2 0.1668 0.8564 0.1222 1
O O16 2 0.2032 0.5148 0.1247 1
O O17 2 0.2499 0.2486 0.9997 1
O O18 2 0.3005 0.9871 0.8761 1
O O19 2 0.3268 0.6414 0.8739 1
O O20 2 0.3738 0.3745 0.7471 1
O O21 2 0.4202 0.1062 0.6250 1
O O22 2 0.4466 0.7469 0.6155 1
O O23 1 0.0000 0.0000 0.5000 1
] | 0.169 | 0.016 | 0.0956 | 0.0221 |
MP | KNO3 | data_[K3N3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.6044]
_cell_length_b [5.6044]
_cell_length_c [9.9846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [KNO3]
_chemical_formula_sum '[K3 N3 O9]'
_cell_volume [271.5983]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.5000 1
N N1 3 0.0000 0.0000 0.0000 1
O O2 9 0.0000 0.2264 0.0000 1
] | 3.015 | 0.029 | 0.5494 | 0.0354 |
MP | Li4VO4F | data_[Li8V2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1334]
_cell_length_b [9.4124]
_cell_length_c [5.5487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4VO4F]
_chemical_formula_sum '[Li8 V2 O8 F2]'
_cell_volume [239.5277]
_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 0.1922 0.4959 0.3485 1
Li Li1 2 0.2589 0.0422 0.5701 1
Li Li2 2 0.3988 0.7513 0.5356 1
Li Li3 2 0.4298 0.0225 0.1175 1
V V4 2 0.1243 0.7180 0.8850 1
O O5 2 0.1513 0.6129 0.6361 1
O O6 2 0.1859 0.8950 0.8184 1
O O7 2 0.2259 0.2007 0.1531 1
O O8 2 0.3662 0.6458 0.1977 1
F F9 2 0.4375 0.9275 0.4182 1
] | 3.912 | 0.065 | 0.6123 | 0.0667 |
MP | K3TlBr6 | data_[K12Tl4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7841]
_cell_length_b [11.7841]
_cell_length_c [11.7841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3TlBr6]
_chemical_formula_sum '[K12 Tl4 Br24]'
_cell_volume [1636.4034]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2354 1
] | 1.398 | 0.096 | 0.3793 | 0.09 |
MP | EuAl2O4 | data_[Eu4Al8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2073]
_cell_length_b [8.8905]
_cell_length_c [8.4953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [EuAl2O4]
_chemical_formula_sum '[Eu4 Al8 O16]'
_cell_volume [392.6111]
_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
[
Eu Eu0 2 0.1983 0.4912 0.0262 1
Eu Eu1 2 0.2538 0.4992 0.4874 1
Al Al2 2 0.1971 0.1694 0.3202 1
Al Al3 2 0.2211 0.1682 0.7086 1
Al Al4 2 0.2735 0.8373 0.2014 1
Al Al5 2 0.2918 0.8301 0.8105 1
O O6 2 0.0609 0.2947 0.8300 1
O O7 2 0.1015 0.6642 0.7940 1
O O8 2 0.1023 0.9833 0.7355 1
O O9 2 0.1130 0.2182 0.5136 1
O O10 2 0.3446 0.9906 0.3288 1
O O11 2 0.3632 0.8838 0.0095 1
O O12 2 0.4045 0.3169 0.2695 1
O O13 2 0.4375 0.6704 0.2674 1
] | 0.099 | 0.0 | 0.0639 | 0.0 |
MP | Re3S4Cl | data_[Re12S16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4672]
_cell_length_b [11.5330]
_cell_length_c [10.9774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Re3S4Cl]
_chemical_formula_sum '[Re12 S16 Cl4]'
_cell_volume [742.3620]
_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 0.0310 0.6469 0.4385 1
Re Re1 4 0.0383 0.5662 0.6629 1
Re Re2 4 0.3116 0.0219 0.0653 1
S S3 4 0.2243 0.2139 0.9703 1
S S4 4 0.2651 0.5588 0.3394 1
S S5 4 0.2960 0.0929 0.2662 1
S S6 4 0.3506 0.6720 0.6548 1
Cl Cl7 4 0.0955 0.6468 0.8863 1
] | 1.675 | 0.0 | 0.4167 | 0.0 |
MP | CoH20C4SO10 | data_[Co18H360C72S18O180]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [15.9898]
_cell_length_b [15.9898]
_cell_length_c [29.6110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CoH20C4SO10]
_chemical_formula_sum '[Co18 H360 C72 S18 O180]'
_cell_volume [6556.5028]
_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
[
Co Co0 18 0.0000 0.3277 0.2500 1
H H1 36 0.0088 0.5936 0.8306 1
H H2 36 0.0119 0.2519 0.1700 1
H H3 36 0.0290 0.4951 0.2920 1
H H4 36 0.0337 0.1231 0.3095 1
H H5 36 0.0376 0.5216 0.5990 1
H H6 36 0.0427 0.1745 0.5652 1
H H7 36 0.0558 0.1483 0.9699 1
H H8 36 0.0602 0.1330 0.9100 1
H H9 36 0.0944 0.5331 0.4919 1
H H10 36 0.1008 0.2080 0.7671 1
C C11 36 0.0360 0.1639 0.9366 1
C C12 36 0.0752 0.2003 0.3006 1
S S13 18 0.0000 0.3594 0.7500 1
O O14 36 0.0062 0.4013 0.1096 1
O O15 36 0.0121 0.2399 0.2990 1
O O16 36 0.0204 0.4302 0.2980 1
O O17 36 0.0529 0.2781 0.1155 1
O O18 36 0.0673 0.4796 0.5973 1
] | 2.548 | 0.204 | 0.51 | 0.1583 |
MP | Al3P3H7O12 | data_[Al18P18H42O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [18.9904]
_cell_length_b [18.9904]
_cell_length_c [8.5198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Al3P3H7O12]
_chemical_formula_sum '[Al18 P18 H42 O72]'
_cell_volume [2660.8883]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 6 0.0028 0.5979 0.2260 1
Al Al1 6 0.1709 0.5134 0.1974 1
Al Al2 6 0.1712 0.6515 0.6951 1
P P3 6 0.0014 0.5608 0.8524 1
P P4 6 0.1788 0.4946 0.8207 1
P P5 6 0.1803 0.6750 0.3189 1
H H6 6 0.0004 0.6640 0.4794 1
H H7 6 0.0011 0.7167 0.1591 1
H H8 6 0.0477 0.8066 0.7016 1
H H9 6 0.0492 0.8832 0.4484 1
H H10 6 0.0501 0.9231 0.4528 1
H H11 6 0.1326 0.3198 0.4507 1
H H12 6 0.1392 0.8215 0.9826 1
O O13 6 0.0001 0.5209 0.3456 1
O O14 6 0.0112 0.5871 0.0244 1
O O15 6 0.0728 0.6251 0.7551 1
O O16 6 0.0772 0.4476 0.2846 1
O O17 6 0.0998 0.4237 0.7496 1
O O18 6 0.1031 0.6789 0.2737 1
O O19 6 0.1726 0.4899 0.0003 1
O O20 6 0.1759 0.6486 0.4907 1
O O21 6 0.1892 0.6138 0.2122 1
O O22 6 0.1941 0.5784 0.7650 1
O O23 6 0.2344 0.7494 0.7677 1
O O24 6 0.2408 0.4960 0.2981 1
] | 2.917 | 0.497 | 0.5416 | 0.2946 |
MP | Tb2S3 | data_[Tb32S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.3478]
_cell_length_b [8.3478]
_cell_length_c [24.9777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Tb2S3]
_chemical_formula_sum '[Tb32 S48]'
_cell_volume [1740.5942]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 16 0.1365 0.2412 0.2893 1
Tb Tb1 8 0.0000 0.0000 0.1663 1
Tb Tb2 8 0.1189 0.2500 0.6250 1
S S3 16 0.0683 0.1783 0.0661 1
S S4 16 0.0712 0.1830 0.3948 1
S S5 16 0.0793 0.1729 0.7330 1
] | 1.872 | 0.03 | 0.4406 | 0.0364 |
MP | WO3 | data_[W8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [7.5677]
_cell_length_b [7.6591]
_cell_length_c [7.6823]
_cell_angle_alpha [89.0668]
_cell_angle_beta [89.3206]
_cell_angle_gamma [89.3081]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [WO3]
_chemical_formula_sum '[W8 O24]'
_cell_volume [445.1612]
_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
[
W W0 2 0.2478 0.9817 0.2346 1
W W1 2 0.2498 0.4833 0.7666 1
W W2 2 0.2499 0.4812 0.2650 1
W W3 2 0.2523 0.9844 0.7329 1
O O4 2 0.0001 0.9703 0.7865 1
O O5 2 0.0020 0.5323 0.7155 1
O O6 2 0.2141 0.0152 0.4964 1
O O7 2 0.2151 0.5153 0.0037 1
O O8 2 0.2184 0.2425 0.7760 1
O O9 2 0.2188 0.7422 0.2748 1
O O10 2 0.2807 0.7427 0.7248 1
O O11 2 0.2816 0.2423 0.2245 1
O O12 2 0.2839 0.4649 0.5030 1
O O13 2 0.2855 0.9644 0.9967 1
O O14 2 0.4986 0.5304 0.2156 1
O O15 2 0.4999 0.0314 0.7153 1
] | 1.673 | 0.01 | 0.4165 | 0.0152 |
MP | Tb10Ti6O27 | data_[Tb20Ti12O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0285]
_cell_length_b [7.3084]
_cell_length_c [12.6182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tb10Ti6O27]
_chemical_formula_sum '[Tb20 Ti12 O54]'
_cell_volume [1123.5585]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.4737 0.2539 0.2308 1
Tb Tb1 4 0.4967 0.2541 0.7534 1
Tb Tb2 2 0.0189 0.5000 0.4910 1
Tb Tb3 2 0.2430 0.0000 0.7757 1
Tb Tb4 2 0.2500 0.0000 0.2674 1
Tb Tb5 2 0.2542 0.5000 0.7332 1
Tb Tb6 2 0.4807 0.5000 0.4973 1
Tb Tb7 2 0.4827 0.5000 0.0028 1
Ti Ti8 4 0.2356 0.2558 0.9945 1
Ti Ti9 4 0.2412 0.2366 0.5040 1
Ti Ti10 2 0.2515 0.5000 0.2580 1
Ti Ti11 2 0.4983 0.0000 0.0067 1
O O12 4 0.0883 0.2139 0.4439 1
O O13 4 0.0891 0.2687 0.9765 1
O O14 4 0.1837 0.2901 0.8177 1
O O15 4 0.2602 0.3176 0.3622 1
O O16 4 0.2808 0.2447 0.1593 1
O O17 4 0.2884 0.2118 0.6627 1
O O18 4 0.4194 0.2007 0.0375 1
O O19 4 0.4450 0.2216 0.5649 1
O O20 2 0.0638 0.0000 0.6879 1
O O21 2 0.0676 0.0000 0.1896 1
O O22 2 0.0951 0.5000 0.1731 1
O O23 2 0.2122 0.5000 0.5400 1
O O24 2 0.2323 0.0000 0.9580 1
O O25 2 0.2627 0.0000 0.4523 1
O O26 2 0.3026 0.5000 0.9999 1
O O27 2 0.4118 0.5000 0.2959 1
O O28 2 0.4295 0.5000 0.8147 1
O O29 2 0.4358 0.0000 0.3112 1
O O30 2 0.4408 0.0000 0.8430 1
] | 2.633 | 0.099 | 0.5176 | 0.0922 |
MP | CaGeO3 | data_[Ca4Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3745]
_cell_length_b [7.5527]
_cell_length_c [5.3318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaGeO3]
_chemical_formula_sum '[Ca4 Ge4 O12]'
_cell_volume [216.4272]
_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 0.0399 0.2500 0.9917 1
Ge Ge1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2121 0.5384 0.2104 1
O O3 4 0.0160 0.7500 0.5737 1
] | 2.029 | 0.107 | 0.4583 | 0.0978 |
MP | Na6Sn4Ge5O22 | data_[Na12Sn8Ge10O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5293]
_cell_length_b [10.3956]
_cell_length_c [15.7902]
_cell_angle_alpha [91.6729]
_cell_angle_beta [96.7486]
_cell_angle_gamma [107.6258]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na6Sn4Ge5O22]
_chemical_formula_sum '[Na12 Sn8 Ge10 O44]'
_cell_volume [1012.0011]
_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 0.1159 0.3584 0.7549 1
Na Na1 2 0.1793 0.0264 0.2642 1
Na Na2 2 0.2647 0.4552 0.5529 1
Na Na3 2 0.2714 0.9805 0.0531 1
Na Na4 2 0.3798 0.6095 0.9485 1
Na Na5 2 0.3819 0.1405 0.4543 1
Sn Sn6 2 0.0918 0.3220 0.3400 1
Sn Sn7 2 0.1525 0.8236 0.8456 1
Sn Sn8 2 0.2657 0.0523 0.6584 1
Sn Sn9 2 0.2738 0.5312 0.1593 1
Ge Ge10 2 0.0493 0.3234 0.9811 1
Ge Ge11 2 0.0935 0.8437 0.4836 1
Ge Ge12 2 0.3029 0.1647 0.8664 1
Ge Ge13 2 0.3302 0.6596 0.3677 1
Ge Ge14 2 0.4229 0.6602 0.7317 1
O O15 2 0.0103 0.4349 0.9022 1
O O16 2 0.0339 0.9556 0.4087 1
O O17 2 0.0709 0.3621 0.2106 1
O O18 2 0.0936 0.1793 0.9288 1
O O19 2 0.1063 0.1091 0.1312 1
O O20 2 0.1114 0.8706 0.7149 1
O O21 2 0.1117 0.2531 0.4604 1
O O22 2 0.1364 0.7073 0.4228 1
O O23 2 0.1762 0.1505 0.7593 1
O O24 2 0.1778 0.6045 0.6559 1
O O25 2 0.1779 0.7548 0.9671 1
O O26 2 0.2382 0.6556 0.2582 1
O O27 2 0.2838 0.4144 0.0519 1
O O28 2 0.3187 0.4977 0.4028 1
O O29 2 0.3221 0.9402 0.5550 1
O O30 2 0.3535 0.0138 0.9000 1
O O31 2 0.3621 0.2524 0.3253 1
O O32 2 0.4045 0.2326 0.6015 1
O O33 2 0.4117 0.7605 0.8236 1
O O34 2 0.4430 0.9336 0.2714 1
O O35 2 0.4588 0.5075 0.7710 1
O O36 2 0.4756 0.6901 0.1046 1
] | 0.715 | 0.036 | 0.2576 | 0.042 |
MP | AlSCl3O2 | data_[Al2S2Cl6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4867]
_cell_length_b [7.7882]
_cell_length_c [8.0830]
_cell_angle_alpha [93.4081]
_cell_angle_beta [106.1321]
_cell_angle_gamma [109.9421]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlSCl3O2]
_chemical_formula_sum '[Al2 S2 Cl6 O4]'
_cell_volume [363.3326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.2971 0.8045 0.1548 1
S S1 2 0.3896 0.7643 0.7780 1
Cl Cl2 2 0.0643 0.2770 0.9087 1
Cl Cl3 2 0.0840 0.7980 0.6412 1
Cl Cl4 2 0.4582 0.6786 0.3469 1
O O5 2 0.3804 0.7690 0.9634 1
O O6 2 0.4225 0.0556 0.2243 1
] | 3.964 | 0.0 | 0.6155 | 0.0 |
MP | Ti3Fe(BiO3)5 | data_[Ti6Fe2Bi10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.6817]
_cell_length_b [5.5406]
_cell_length_c [20.7060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3Fe(BiO3)5]
_chemical_formula_sum '[Ti6 Fe2 Bi10 O30]'
_cell_volume [646.1117]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0777 0.5000 0.0987 1
Ti Ti1 2 0.1817 0.5000 0.3023 1
Ti Ti2 2 0.3779 0.0000 0.6967 1
Fe Fe3 2 0.4912 0.0000 0.9012 1
Bi Bi4 2 0.0692 0.0000 0.2038 1
Bi Bi5 2 0.1681 0.0000 0.4378 1
Bi Bi6 2 0.2302 0.5000 0.5609 1
Bi Bi7 2 0.3584 0.5000 0.7936 1
Bi Bi8 2 0.4692 0.5000 0.9904 1
O O9 4 0.1717 0.2592 0.7136 1
O O10 4 0.2783 0.2664 0.9092 1
O O11 4 0.3784 0.2603 0.0986 1
O O12 4 0.4587 0.2582 0.2853 1
O O13 4 0.4931 0.2501 0.4998 1
O O14 2 0.0878 0.5000 0.0034 1
O O15 2 0.1784 0.5000 0.1934 1
O O16 2 0.2557 0.5000 0.3893 1
O O17 2 0.3665 0.0000 0.6104 1
O O18 2 0.4802 0.0000 0.8052 1
] | 1.652 | 0.043 | 0.4138 | 0.0483 |
MP | Os2Xe(O3F5)2 | data_[Os8Xe4O24F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1717]
_cell_length_b [11.8377]
_cell_length_c [7.8439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Os2Xe(O3F5)2]
_chemical_formula_sum '[Os8 Xe4 O24 F40]'
_cell_volume [1223.0365]
_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
[
Os Os0 8 0.1767 0.0704 0.9915 1
Xe Xe1 4 0.0527 0.2500 0.3669 1
O O2 8 0.1253 0.0571 0.7912 1
O O3 8 0.1611 0.5625 0.0737 1
O O4 8 0.1956 0.5748 0.4517 1
F F5 8 0.0368 0.0865 0.4137 1
F F6 8 0.0426 0.1275 0.0752 1
F F7 8 0.2048 0.1358 0.2243 1
F F8 4 0.0187 0.7500 0.4112 1
F F9 4 0.0908 0.7500 0.7117 1
F F10 4 0.1700 0.2500 0.5262 1
F F11 4 0.1833 0.2500 0.9352 1
] | 1.929 | 0.112 | 0.4472 | 0.1012 |
MP | Pr4Se3(O5F3)2 | data_[Pr16Se12O40F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.6365]
_cell_length_b [7.1998]
_cell_length_c [8.4407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr4Se3(O5F3)2]
_chemical_formula_sum '[Pr16 Se12 O40 F24]'
_cell_volume [1358.3245]
_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 8 0.1291 0.4146 0.5306 1
Pr Pr1 8 0.2127 0.0682 0.1696 1
Se Se2 8 0.0929 0.0770 0.8664 1
Se Se3 4 0.0000 0.3896 0.2500 1
O O4 8 0.0197 0.2706 0.4198 1
O O5 8 0.0613 0.4792 0.7436 1
O O6 8 0.1163 0.1405 0.6908 1
O O7 8 0.1277 0.2351 0.0084 1
O O8 8 0.1447 0.1052 0.4003 1
F F9 8 0.1788 0.4670 0.2980 1
F F10 8 0.2231 0.2581 0.6328 1
F F11 8 0.2460 0.3978 0.0803 1
] | 4.006 | 0.0 | 0.6181 | 0.0 |
MP | Li3Ni(BO2)5 | data_[Li6Ni2B10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8895]
_cell_length_b [7.0712]
_cell_length_c [9.2918]
_cell_angle_alpha [79.9974]
_cell_angle_beta [68.6443]
_cell_angle_gamma [61.5929]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Ni(BO2)5]
_chemical_formula_sum '[Li6 Ni2 B10 O20]'
_cell_volume [370.8223]
_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 0.0200 0.1930 0.4641 1
Li Li1 2 0.1788 0.0072 0.8412 1
Li Li2 2 0.2441 0.4920 0.2466 1
Ni Ni3 2 0.2191 0.5139 0.8823 1
B B4 2 0.2136 0.1681 0.1303 1
B B5 2 0.2536 0.2860 0.6027 1
B B6 2 0.3052 0.8024 0.0701 1
B B7 2 0.3621 0.7468 0.5690 1
B B8 2 0.4116 0.8572 0.2886 1
O O9 2 0.0451 0.3050 0.6225 1
O O10 2 0.1287 0.3794 0.0972 1
O O11 2 0.2151 0.7330 0.7063 1
O O12 2 0.2203 0.0252 0.0402 1
O O13 2 0.2682 0.6943 0.9910 1
O O14 2 0.2715 0.8403 0.4476 1
O O15 2 0.3073 0.0868 0.2488 1
O O16 2 0.3405 0.2220 0.7286 1
O O17 2 0.4004 0.3188 0.4583 1
O O18 2 0.4126 0.7173 0.1841 1
] | 4.106 | 0.067 | 0.6242 | 0.0682 |
MP | K2Th(PSe3)3 | data_[K8Th4P12Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5365]
_cell_length_b [7.9777]
_cell_length_c [22.7466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Th(PSe3)3]
_chemical_formula_sum '[K8 Th4 P12 Se36]'
_cell_volume [1752.2352]
_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 0.2417 0.0875 0.5000 1
K K1 4 0.4406 0.6012 0.6771 1
Th Th2 4 0.1043 0.5931 0.3544 1
P P3 4 0.0700 0.6119 0.5138 1
P P4 4 0.2202 0.0869 0.3067 1
P P5 4 0.3795 0.6232 0.8416 1
Se Se6 4 0.0195 0.5445 0.7913 1
Se Se7 4 0.0196 0.2065 0.5662 1
Se Se8 4 0.0755 0.6954 0.6065 1
Se Se9 4 0.2060 0.1765 0.2124 1
Se Se10 4 0.2621 0.5226 0.5063 1
Se Se11 4 0.2780 0.6723 0.2739 1
Se Se12 4 0.2935 0.2181 0.8826 1
Se Se13 4 0.3631 0.7136 0.9317 1
Se Se14 4 0.4268 0.0307 0.6573 1
] | 1.767 | 0.0 | 0.4281 | 0.0 |
MP | K2SO4 | data_[K8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.0731]
_cell_length_b [10.1796]
_cell_length_c [7.9498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2SO4]
_chemical_formula_sum '[K8 S4 O16]'
_cell_volume [491.4681]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
K K1 4 0.0000 0.3246 0.2500 1
S S2 4 0.0000 0.3344 0.7500 1
O O3 8 0.0000 0.2497 0.5979 1
O O4 8 0.2006 0.4208 0.7500 1
] | 4.914 | 0.025 | 0.6688 | 0.0315 |
MP | Sr3TiNb4O15 | data_[Sr6Ti2Nb8O30]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.0097]
_cell_length_b [12.6169]
_cell_length_c [12.6496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sr3TiNb4O15]
_chemical_formula_sum '[Sr6 Ti2 Nb8 O30]'
_cell_volume [639.9338]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.7518 0.3665 0.7179 1
Sr Sr1 2 0.7605 0.1034 0.3008 1
Sr Sr2 2 0.7675 0.2437 0.9996 1
Ti Ti3 2 0.2272 0.1618 0.7953 1
Nb Nb4 2 0.2294 0.2503 0.5061 1
Nb Nb5 2 0.2489 0.4572 0.9265 1
Nb Nb6 2 0.2810 0.0349 0.0771 1
Nb Nb7 2 0.2810 0.3325 0.2144 1
O O8 2 0.2588 0.1799 0.1421 1
O O9 2 0.2615 0.0906 0.4858 1
O O10 2 0.2637 0.0235 0.7282 1
O O11 2 0.2700 0.4740 0.2709 1
O O12 2 0.2702 0.2462 0.6565 1
O O13 2 0.2708 0.1191 0.9397 1
O O14 2 0.2718 0.3756 0.0561 1
O O15 2 0.2721 0.3178 0.8484 1
O O16 2 0.2775 0.4077 0.5014 1
O O17 2 0.2792 0.2440 0.3395 1
O O18 2 0.7634 0.0451 0.0869 1
O O19 2 0.7645 0.2502 0.4994 1
O O20 2 0.7686 0.3228 0.1989 1
O O21 2 0.7698 0.4494 0.9107 1
O O22 2 0.7797 0.1757 0.7978 1
] | 2.006 | 0.048 | 0.4558 | 0.0526 |
MP | Mg2NF | data_[Mg8N4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.2202]
_cell_length_b [4.2202]
_cell_length_c [10.1801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Mg2NF]
_chemical_formula_sum '[Mg8 N4 F4]'
_cell_volume [181.3113]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.0000 0.2120 1
N N1 4 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.5000 1
] | 2.127 | 0.006 | 0.4688 | 0.0101 |
MP | Ca8Ti3Mn5O21 | data_[Ca8Ti3Mn5O21]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.8069]
_cell_length_b [7.8232]
_cell_length_c [7.8805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca8Ti3Mn5O21]
_chemical_formula_sum '[Ca8 Ti3 Mn5 O21]'
_cell_volume [481.2946]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2287 0.2662 0.2632 1
Ca Ca1 2 0.2478 0.2909 0.7150 1
Ca Ca2 2 0.6970 0.2844 0.7538 1
Ca Ca3 2 0.7634 0.2491 0.2833 1
Ti Ti4 1 0.0160 0.0000 0.5272 1
Ti Ti5 1 0.0443 0.0000 0.9923 1
Ti Ti6 1 0.4939 0.0000 0.9941 1
Mn Mn7 1 0.4779 0.5000 0.9949 1
Mn Mn8 1 0.4949 0.5000 0.4835 1
Mn Mn9 1 0.5123 0.0000 0.4691 1
Mn Mn10 1 0.9857 0.5000 0.0156 1
Mn Mn11 1 0.9909 0.5000 0.5083 1
O O12 2 0.0085 0.2515 0.5111 1
O O13 2 0.4765 0.2521 0.9803 1
O O14 2 0.4962 0.2575 0.4524 1
O O15 2 0.9613 0.2004 0.0661 1
O O16 1 0.0466 0.5000 0.7716 1
O O17 1 0.0843 0.0000 0.7591 1
O O18 1 0.2271 0.0000 0.4202 1
O O19 1 0.2428 0.5000 0.0759 1
O O20 1 0.2458 0.5000 0.4613 1
O O21 1 0.2600 0.0000 0.0769 1
O O22 1 0.4540 0.5000 0.7375 1
O O23 1 0.5873 0.0000 0.7690 1
O O24 1 0.6245 0.0000 0.1774 1
O O25 1 0.7322 0.5000 0.9632 1
O O26 1 0.7391 0.5000 0.5385 1
O O27 1 0.7917 0.0000 0.4573 1
O O28 1 0.9399 0.5000 0.2567 1
] | 0.308 | 0.109 | 0.1474 | 0.0992 |
MP | Li3Cr2(PO4)3 | data_[Li12Cr8P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4553]
_cell_length_b [8.7254]
_cell_length_c [14.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Cr2(PO4)3]
_chemical_formula_sum '[Li12 Cr8 P12 O48]'
_cell_volume [885.3414]
_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 0.1084 0.0879 0.1904 1
Li Li1 4 0.2244 0.0117 0.6549 1
Li Li2 4 0.4993 0.7177 0.1758 1
Cr Cr3 4 0.1459 0.0274 0.3931 1
Cr Cr4 4 0.3646 0.0348 0.1108 1
P P5 4 0.0480 0.7492 0.5094 1
P P6 4 0.2387 0.1173 0.8504 1
P P7 4 0.4650 0.6125 0.8536 1
O O8 4 0.0117 0.6379 0.9169 1
O O9 4 0.0443 0.6674 0.1017 1
O O10 4 0.0488 0.0256 0.7752 1
O O11 4 0.1097 0.1270 0.0561 1
O O12 4 0.2139 0.2053 0.3315 1
O O13 4 0.2506 0.6775 0.5643 1
O O14 4 0.3270 0.0497 0.5592 1
O O15 4 0.3344 0.0812 0.9723 1
O O16 4 0.3371 0.6145 0.8960 1
O O17 4 0.3767 0.0764 0.8135 1
O O18 4 0.3810 0.0054 0.2545 1
O O19 4 0.4854 0.7296 0.3124 1
] | 3.048 | 0.004 | 0.552 | 0.0073 |
MP | Li5Cr(CO3)4 | data_[Li20Cr4C16O48]
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
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 [11.3588]
_cell_length_b [9.2591]
_cell_length_c [8.4822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li5Cr(CO3)4]
_chemical_formula_sum '[Li20 Cr4 C16 O48]'
_cell_volume [891.5411]
_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 0.0666 0.6321 0.5613 1
Li Li1 4 0.1107 0.1326 0.5670 1
Li Li2 4 0.2172 0.6055 0.2072 1
Li Li3 4 0.3515 0.6757 0.5167 1
Li Li4 4 0.3996 0.0883 0.5579 1
Cr Cr5 4 0.2665 0.1212 0.2162 1
C C6 4 0.0156 0.1114 0.2531 1
C C7 4 0.2043 0.6337 0.8758 1
C C8 4 0.2844 0.1505 0.8884 1
C C9 4 0.4821 0.6507 0.2461 1
O O10 4 0.0043 0.6771 0.1184 1
O O11 4 0.0406 0.0032 0.7917 1
O O12 4 0.0965 0.1637 0.1562 1
O O13 4 0.1975 0.7288 0.3984 1
O O14 4 0.1982 0.5414 0.9860 1
O O15 4 0.2203 0.5876 0.7294 1
O O16 4 0.2567 0.2203 0.4342 1
O O17 4 0.2936 0.1351 0.7377 1
O O18 4 0.3009 0.0490 0.9901 1
O O19 4 0.3877 0.6489 0.1574 1
O O20 4 0.4279 0.0735 0.3064 1
O O21 4 0.4928 0.7185 0.3772 1
] | 2.052 | 0.064 | 0.4608 | 0.0659 |
MP | KSc(BH4)4 | data_[K4Sc4B16H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3531]
_cell_length_b [8.3053]
_cell_length_c [9.2715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSc(BH4)4]
_chemical_formula_sum '[K4 Sc4 B16 H64]'
_cell_volume [951.2243]
_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 0.1107 0.2500 0.6370 1
Sc Sc1 4 0.0551 0.2500 0.1715 1
B B2 8 0.0789 0.0213 0.3172 1
B B3 4 0.1179 0.7500 0.9200 1
B B4 4 0.1775 0.2500 0.9817 1
H H5 8 0.0066 0.1120 0.3613 1
H H6 8 0.0535 0.5204 0.1938 1
H H7 8 0.0643 0.6306 0.9558 1
H H8 8 0.0910 0.5923 0.3969 1
H H9 8 0.1179 0.1300 0.9832 1
H H10 8 0.1633 0.1002 0.3078 1
H H11 4 0.1213 0.7500 0.7863 1
H H12 4 0.2060 0.7500 0.9743 1
H H13 4 0.2283 0.2500 0.0964 1
H H14 4 0.2374 0.2500 0.8792 1
] | 4.863 | 0.0 | 0.6662 | 0.0 |
MP | Li4MnCo2O7 | data_[Li8Mn2Co4O14]
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 [P-1]
_cell_length_a [5.1859]
_cell_length_b [5.8953]
_cell_length_c [8.5879]
_cell_angle_alpha [91.8400]
_cell_angle_beta [94.3767]
_cell_angle_gamma [109.2179]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4MnCo2O7]
_chemical_formula_sum '[Li8 Mn2 Co4 O14]'
_cell_volume [246.7446]
_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 0.1415 0.2843 0.7852 1
Li Li1 2 0.2854 0.5715 0.0712 1
Li Li2 2 0.4230 0.8529 0.3586 1
Li Li3 1 0.0000 0.0000 0.5000 1
Li Li4 1 0.0000 0.5000 0.5000 1
Mn Mn5 2 0.4284 0.3557 0.3560 1
Co Co6 2 0.1426 0.7853 0.7856 1
Co Co7 2 0.2853 0.0700 0.0709 1
O O8 2 0.0213 0.7680 0.9937 1
O O9 2 0.1512 0.5015 0.2873 1
O O10 2 0.1625 0.0450 0.2806 1
O O11 2 0.3019 0.8036 0.5908 1
O O12 2 0.3139 0.3338 0.5663 1
O O13 2 0.4066 0.0888 0.8652 1
O O14 2 0.4498 0.6212 0.8530 1
] | 0.985 | 0.061 | 0.3121 | 0.0635 |
MP | Ti2Mn3Cr3O16 | data_[Ti4Mn6Cr6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0946]
_cell_length_b [5.8101]
_cell_length_c [9.0207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti2Mn3Cr3O16]
_chemical_formula_sum '[Ti4 Mn6 Cr6 O32]'
_cell_volume [529.0657]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1718 0.5000 0.4950 1
Ti Ti1 2 0.3342 0.0000 0.9939 1
Mn Mn2 4 0.4172 0.2454 0.7128 1
Mn Mn3 2 0.3316 0.5000 0.2121 1
Cr Cr4 4 0.0835 0.2532 0.2088 1
Cr Cr5 2 0.1682 0.0000 0.7104 1
O O6 4 0.0877 0.2500 0.6027 1
O O7 4 0.2404 0.2849 0.3344 1
O O8 4 0.2627 0.2157 0.8338 1
O O9 4 0.4199 0.2458 0.1015 1
O O10 2 0.0248 0.5000 0.3342 1
O O11 2 0.1704 0.0000 0.1035 1
O O12 2 0.1705 0.5000 0.1014 1
O O13 2 0.3340 0.5000 0.6002 1
O O14 2 0.3389 0.0000 0.6019 1
O O15 2 0.4806 0.0000 0.8356 1
O O16 2 0.4984 0.5000 0.8162 1
O O17 2 0.4987 0.5000 0.3139 1
] | 0.811 | 0.092 | 0.2783 | 0.0871 |
MP | Al2P3O13 | data_[Al4P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4884]
_cell_length_b [10.6196]
_cell_length_c [7.8252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Al2P3O13]
_chemical_formula_sum '[Al4 P6 O26]'
_cell_volume [590.4006]
_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 0.0389 0.3956 0.4108 1
Al Al1 2 0.4057 0.6298 0.9855 1
P P2 2 0.0919 0.6043 0.5869 1
P P3 2 0.3355 0.4194 0.2295 1
P P4 2 0.3498 0.8961 0.9157 1
O O5 2 0.0101 0.9794 0.3928 1
O O6 2 0.0244 0.2270 0.4549 1
O O7 2 0.1488 0.5646 0.4183 1
O O8 2 0.1634 0.3504 0.2348 1
O O9 2 0.1911 0.9287 0.7487 1
O O10 2 0.2645 0.6257 0.7549 1
O O11 2 0.3097 0.5455 0.1374 1
O O12 2 0.3102 0.7850 0.0214 1
O O13 2 0.3823 0.2092 0.8509 1
O O14 2 0.3838 0.3967 0.5647 1
O O15 2 0.4319 0.0070 0.0357 1
O O16 2 0.4759 0.3382 0.1585 1
O O17 2 0.4768 0.4315 0.4517 1
] | 0.016 | 0.629 | 0.0153 | 0.343 |
MP | Ba3WN4 | data_[Ba24W8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.5626]
_cell_length_b [12.4222]
_cell_length_c [10.9831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ba3WN4]
_chemical_formula_sum '[Ba24 W8 N32]'
_cell_volume [1441.1005]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0335 0.6064 0.1249 1
Ba Ba1 8 0.1199 0.1391 0.0312 1
Ba Ba2 8 0.2071 0.6218 0.7222 1
W W3 8 0.2023 0.6149 0.4051 1
N N4 8 0.0768 0.5182 0.3476 1
N N5 8 0.1236 0.7177 0.5059 1
N N6 8 0.1861 0.0371 0.5071 1
N N7 8 0.2064 0.1790 0.2745 1
] | 2.03 | 0.0 | 0.4584 | 0.0 |
MP | SrMnFeBiO6 | data_[Sr3Mn3Fe3Bi3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.4956]
_cell_length_b [5.4956]
_cell_length_c [13.2085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrMnFeBiO6]
_chemical_formula_sum '[Sr3 Mn3 Fe3 Bi3 O18]'
_cell_volume [345.4741]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.2495 1
Mn Mn1 3 0.0000 0.0000 0.9992 1
Fe Fe2 3 0.0000 0.0000 0.4999 1
Bi Bi3 3 0.0000 0.0000 0.7512 1
O O4 9 0.0052 0.4362 0.7495 1
O O5 9 0.1209 0.7823 0.5839 1
] | 1.188 | 0.028 | 0.3471 | 0.0345 |
MP | Li2FeP4(H4O5)4 | data_[Li4Fe2P8H32O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
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 [7.1282]
_cell_length_b [10.6674]
_cell_length_c [12.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2FeP4(H4O5)4]
_chemical_formula_sum '[Li4 Fe2 P8 H32 O40]'
_cell_volume [823.2034]
_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 0.2994 0.6607 0.0473 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1799 0.2387 0.4165 1
P P3 4 0.4625 0.5440 0.7232 1
H H4 4 0.0041 0.6231 0.8145 1
H H5 4 0.0169 0.0651 0.4001 1
H H6 4 0.0323 0.6704 0.3428 1
H H7 4 0.1784 0.5371 0.8168 1
H H8 4 0.2440 0.5945 0.3982 1
H H9 4 0.3550 0.2085 0.7884 1
H H10 4 0.3997 0.1038 0.5553 1
H H11 4 0.4059 0.0881 0.0743 1
O O12 4 0.0002 0.6555 0.0764 1
O O13 4 0.1107 0.5625 0.8702 1
O O14 4 0.1396 0.2424 0.7819 1
O O15 4 0.1431 0.6362 0.4215 1
O O16 4 0.1936 0.1385 0.9845 1
O O17 4 0.2294 0.5280 0.6848 1
O O18 4 0.3931 0.1657 0.4839 1
O O19 4 0.3976 0.0133 0.6417 1
O O20 4 0.4666 0.5428 0.3594 1
O O21 4 0.4940 0.6860 0.6939 1
] | 4.095 | 0.015 | 0.6235 | 0.021 |
MP | Ba2CdP4(H3O8)2 | data_[Ba4Cd2P8H12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5083]
_cell_length_b [10.4292]
_cell_length_c [12.3690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2CdP4(H3O8)2]
_chemical_formula_sum '[Ba4 Cd2 P8 H12 O32]'
_cell_volume [699.2850]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1409 0.1530 0.3197 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
P P2 4 0.2361 0.6955 0.9459 1
P P3 4 0.4121 0.0084 0.8017 1
H H4 4 0.2896 0.5340 0.0622 1
H H5 4 0.3814 0.6749 0.7532 1
H H6 4 0.4364 0.1851 0.0580 1
O O7 4 0.0708 0.7288 0.5098 1
O O8 4 0.1674 0.6997 0.8209 1
O O9 4 0.1712 0.0086 0.8478 1
O O10 4 0.2360 0.5480 0.9791 1
O O11 4 0.3679 0.0591 0.1232 1
O O12 4 0.3726 0.5549 0.1873 1
O O13 4 0.4789 0.1568 0.7893 1
O O14 4 0.4804 0.2344 0.5186 1
] | 4.436 | 0.0 | 0.6433 | 0.0 |
MP | K2GaAgCl6 | data_[K8Ga4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2251]
_cell_length_b [10.2251]
_cell_length_c [10.2251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2GaAgCl6]
_chemical_formula_sum '[K8 Ga4 Ag4 Cl24]'
_cell_volume [1069.0496]
_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
Ga Ga1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2352 1
] | 1.182 | 0.073 | 0.3461 | 0.0729 |
MP | V3OF11 | data_[V6O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [14.7563]
_cell_length_b [5.2550]
_cell_length_c [5.4571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V3OF11]
_chemical_formula_sum '[V6 O2 F22]'
_cell_volume [416.2580]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0001 0.2500 0.4999 1
V V1 2 0.3308 0.2706 0.1172 1
V V2 2 0.6666 0.2499 0.8335 1
O O3 2 0.3109 0.4700 0.8776 1
F F4 2 0.0253 0.0542 0.8126 1
F F5 2 0.1175 0.3386 0.5417 1
F F6 2 0.2180 0.1633 0.1357 1
F F7 2 0.3565 0.0263 0.4685 1
F F8 2 0.4497 0.3214 0.2302 1
F F9 2 0.5492 0.1639 0.7938 1
F F10 2 0.6418 0.4454 0.5212 1
F F11 2 0.6916 0.0543 0.1465 1
F F12 2 0.7840 0.3379 0.8750 1
F F13 2 0.8829 0.1623 0.4591 1
F F14 2 0.9751 0.4456 0.1875 1
] | 1.955 | 0.01 | 0.4501 | 0.0152 |
MP | Pr6Si4S17 | data_[Pr12Si8S34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0411]
_cell_length_b [10.0755]
_cell_length_c [14.3808]
_cell_angle_alpha [81.9926]
_cell_angle_beta [86.8839]
_cell_angle_gamma [89.3158]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pr6Si4S17]
_chemical_formula_sum '[Pr12 Si8 S34]'
_cell_volume [1295.2856]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0187 0.7692 0.4595 1
Pr Pr1 2 0.0836 0.0801 0.1657 1
Pr Pr2 2 0.1066 0.3850 0.8165 1
Pr Pr3 2 0.3318 0.4112 0.3422 1
Pr Pr4 2 0.3700 0.0660 0.6754 1
Pr Pr5 2 0.4482 0.7385 0.0012 1
Si Si6 2 0.2307 0.4376 0.0988 1
Si Si7 2 0.2490 0.4994 0.5838 1
Si Si8 2 0.2509 0.0601 0.9228 1
Si Si9 2 0.2747 0.0586 0.3944 1
S S10 2 0.0095 0.3722 0.1145 1
S S11 2 0.0153 0.4920 0.6232 1
S S12 2 0.0414 0.1475 0.9518 1
S S13 2 0.0692 0.1433 0.7221 1
S S14 2 0.1075 0.2013 0.3456 1
S S15 2 0.1847 0.9814 0.5322 1
S S16 2 0.2471 0.6129 0.1670 1
S S17 2 0.2579 0.8859 0.8513 1
S S18 2 0.2967 0.3078 0.5407 1
S S19 2 0.3001 0.9116 0.3034 1
S S20 2 0.3060 0.6328 0.4613 1
S S21 2 0.3213 0.4814 0.9570 1
S S22 2 0.3404 0.0014 0.0564 1
S S23 2 0.3552 0.5292 0.7062 1
S S24 2 0.3666 0.2824 0.1663 1
S S25 2 0.3831 0.2125 0.8391 1
S S26 2 0.4824 0.1536 0.3965 1
] | 2.545 | 0.0 | 0.5097 | 0.0 |
MP | Ho4CdS7 | data_[Ho8Cd2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7224]
_cell_length_b [3.8256]
_cell_length_c [11.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ho4CdS7]
_chemical_formula_sum '[Ho8 Cd2 S14]'
_cell_volume [544.2072]
_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
[
Ho Ho0 2 0.1928 0.5000 0.8042 1
Ho Ho1 2 0.3063 0.0000 0.1991 1
Ho Ho2 2 0.3851 0.5000 0.5715 1
Ho Ho3 2 0.4999 0.5000 0.0025 1
Cd Cd4 2 0.1154 0.0000 0.4208 1
S S5 2 0.0395 0.0000 0.7857 1
S S6 2 0.1593 0.5000 0.0495 1
S S7 2 0.2424 0.5000 0.3507 1
S S8 2 0.2591 0.0000 0.6477 1
S S9 2 0.3403 0.0000 0.9487 1
S S10 2 0.4605 0.5000 0.2168 1
S S11 2 0.4994 0.0000 0.5028 1
] | 1.196 | 0.052 | 0.3484 | 0.056 |
MP | BaGe(PO4)2 | data_[Ba2Ge2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1283]
_cell_length_b [5.1413]
_cell_length_c [7.8814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaGe(PO4)2]
_chemical_formula_sum '[Ba2 Ge2 P4 O16]'
_cell_volume [328.2854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.5000 1
Ge Ge1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1330 0.5000 0.8057 1
O O3 8 0.0224 0.2528 0.8259 1
O O4 4 0.1817 0.5000 0.6226 1
O O5 4 0.2278 0.0000 0.0514 1
] | 4.162 | 0.0 | 0.6275 | 0.0 |
MP | Cr4P2O9 | data_[Cr16P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5363]
_cell_length_b [12.0695]
_cell_length_c [9.5994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr4P2O9]
_chemical_formula_sum '[Cr16 P8 O36]'
_cell_volume [731.3326]
_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 0.0722 0.6106 0.8890 1
Cr Cr1 4 0.1813 0.6010 0.5362 1
Cr Cr2 4 0.2257 0.1169 0.2535 1
Cr Cr3 4 0.4583 0.1311 0.6911 1
P P4 4 0.2388 0.6249 0.1842 1
P P5 4 0.2935 0.1756 0.9241 1
O O6 4 0.1107 0.6118 0.3006 1
O O7 4 0.1281 0.7129 0.0717 1
O O8 4 0.1514 0.1032 0.9922 1
O O9 4 0.1807 0.1995 0.7565 1
O O10 4 0.2222 0.5170 0.0889 1
O O11 4 0.2454 0.5546 0.7568 1
O O12 4 0.3494 0.2096 0.4910 1
O O13 4 0.4684 0.6543 0.2581 1
O O14 4 0.4899 0.1074 0.9119 1
] | 2.046 | 0.059 | 0.4602 | 0.0618 |
MP | Zr6NCl15 | data_[Zr96N16Cl240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [21.6119]
_cell_length_b [21.6119]
_cell_length_c [21.6119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Zr6NCl15]
_chemical_formula_sum '[Zr96 N16 Cl240]'
_cell_volume [10094.4258]
_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 96 0.0345 0.0798 0.5608 1
N N1 16 0.0000 0.0000 0.0000 1
Cl Cl2 96 0.0194 0.8919 0.6230 1
Cl Cl3 96 0.0287 0.0500 0.1551 1
Cl Cl4 48 0.0729 0.1771 0.6250 1
] | 1.407 | 0.0 | 0.3806 | 0.0 |
MP | Pr(IO3)3 | data_[Pr4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9743]
_cell_length_b [6.0563]
_cell_length_c [17.0749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr(IO3)3]
_chemical_formula_sum '[Pr4 I12 O36]'
_cell_volume [842.4983]
_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 0.1392 0.7320 0.5999 1
I I1 4 0.0690 0.6869 0.8508 1
I I2 4 0.3600 0.1356 0.0229 1
I I3 4 0.4164 0.0897 0.3022 1
O O4 4 0.0633 0.5489 0.2039 1
O O5 4 0.0908 0.5905 0.9575 1
O O6 4 0.0950 0.1066 0.1707 1
O O7 4 0.1354 0.0985 0.9913 1
O O8 4 0.3319 0.0869 0.3831 1
O O9 4 0.3434 0.6829 0.7548 1
O O10 4 0.3589 0.5871 0.4467 1
O O11 4 0.3703 0.0010 0.6313 1
O O12 4 0.4033 0.5329 0.6196 1
] | 3.402 | 0.0 | 0.5783 | 0.0 |
MP | Li5Mn2CoO8 | data_[Li5Mn2Co1O8]
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 [P1]
_cell_length_a [4.9686]
_cell_length_b [5.8190]
_cell_length_c [5.8528]
_cell_angle_alpha [60.5598]
_cell_angle_beta [89.2269]
_cell_angle_gamma [73.3941]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn2CoO8]
_chemical_formula_sum '[Li5 Mn2 Co1 O8]'
_cell_volume [139.5744]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0001 0.5008 0.9940 1
Li Li1 1 0.0004 0.9973 0.5004 1
Li Li2 1 0.4974 0.5029 0.7512 1
Li Li3 1 0.5030 0.4973 0.2500 1
Li Li4 1 0.9964 0.5036 0.5022 1
Mn Mn5 1 0.5009 0.9995 0.7412 1
Mn Mn6 1 0.9994 0.0029 0.9981 1
Co Co7 1 0.5074 0.9971 0.2582 1
O O8 1 0.2411 0.2331 0.8673 1
O O9 1 0.2447 0.7869 0.3372 1
O O10 1 0.2513 0.7741 0.8776 1
O O11 1 0.2862 0.2218 0.3964 1
O O12 1 0.7312 0.7590 0.6368 1
O O13 1 0.7436 0.7796 0.1064 1
O O14 1 0.7466 0.2222 0.1264 1
O O15 1 0.7504 0.2218 0.6565 1
] | 1.466 | 0.045 | 0.3889 | 0.0501 |
MP | Li9Cr19O48 | data_[Li9Cr19O48]
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 [P1]
_cell_length_a [5.0542]
_cell_length_b [10.1881]
_cell_length_c [17.2668]
_cell_angle_alpha [90.3931]
_cell_angle_beta [90.3827]
_cell_angle_gamma [90.0169]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9Cr19O48]
_chemical_formula_sum '[Li9 Cr19 O48]'
_cell_volume [889.0743]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0913 0.7496 0.7506 1
Li Li1 1 0.2504 0.5792 0.0258 1
Li Li2 1 0.2508 0.4249 0.5312 1
Li Li3 1 0.2509 0.0755 0.5322 1
Li Li4 1 0.2513 0.7472 0.1954 1
Li Li5 1 0.7465 0.2523 0.8043 1
Li Li6 1 0.7486 0.0817 0.9716 1
Li Li7 1 0.7612 0.7481 0.3009 1
Li Li8 1 0.9062 0.2512 0.2488 1
Cr Cr9 1 0.2236 0.2514 0.0564 1
Cr Cr10 1 0.2284 0.9710 0.3454 1
Cr Cr11 1 0.2285 0.5293 0.3460 1
Cr Cr12 1 0.2519 0.9303 0.0232 1
Cr Cr13 1 0.2544 0.2577 0.6977 1
Cr Cr14 1 0.2771 0.0254 0.8442 1
Cr Cr15 1 0.2858 0.4732 0.8448 1
Cr Cr16 1 0.2890 0.7506 0.5575 1
Cr Cr17 1 0.4056 0.2506 0.2472 1
Cr Cr18 1 0.5922 0.7487 0.7522 1
Cr Cr19 1 0.7180 0.2497 0.4417 1
Cr Cr20 1 0.7210 0.9732 0.1535 1
Cr Cr21 1 0.7223 0.5255 0.1561 1
Cr Cr22 1 0.7511 0.4303 0.9731 1
Cr Cr23 1 0.7577 0.5732 0.4782 1
Cr Cr24 1 0.7582 0.9268 0.4781 1
Cr Cr25 1 0.7764 0.0290 0.6575 1
Cr Cr26 1 0.7775 0.4725 0.6566 1
Cr Cr27 1 0.7791 0.7502 0.9437 1
O O28 1 0.0537 0.7602 0.0059 1
O O29 1 0.0541 0.3822 0.6303 1
O O30 1 0.0544 0.1184 0.6332 1
O O31 1 0.0753 0.5014 0.9219 1
O O32 1 0.0881 0.1195 0.7890 1
O O33 1 0.0890 0.6165 0.5324 1
O O34 1 0.0891 0.8838 0.5323 1
O O35 1 0.0921 0.9905 0.9237 1
O O36 1 0.1093 0.3685 0.7826 1
O O37 1 0.1706 0.2503 0.1574 1
O O38 1 0.1710 0.1141 0.2982 1
O O39 1 0.1712 0.3853 0.2984 1
O O40 1 0.3479 0.7505 0.6541 1
O O41 1 0.3493 0.6167 0.7961 1
O O42 1 0.3512 0.8852 0.7960 1
O O43 1 0.3979 0.8746 0.2893 1
O O44 1 0.4005 0.6257 0.2915 1
O O45 1 0.4028 0.1107 0.0343 1
O O46 1 0.4212 0.5019 0.4234 1
O O47 1 0.4218 0.9977 0.4230 1
O O48 1 0.4272 0.3805 0.0340 1
O O49 1 0.4431 0.8911 0.1251 1
O O50 1 0.4551 0.6074 0.1312 1
O O51 1 0.4563 0.2502 0.4975 1
O O52 1 0.5443 0.1060 0.8696 1
O O53 1 0.5603 0.3834 0.8767 1
O O54 1 0.5615 0.1296 0.7075 1
O O55 1 0.5668 0.3757 0.7090 1
O O56 1 0.5726 0.8804 0.9668 1
O O57 1 0.5750 0.7500 0.4914 1
O O58 1 0.5950 0.5109 0.5727 1
O O59 1 0.5958 0.9901 0.5726 1
O O60 1 0.5974 0.6106 0.9657 1
O O61 1 0.6395 0.2490 0.3463 1
O O62 1 0.6462 0.3851 0.2055 1
O O63 1 0.6467 0.1136 0.2023 1
O O64 1 0.8266 0.8839 0.7057 1
O O65 1 0.8268 0.7505 0.8443 1
O O66 1 0.8313 0.6177 0.7051 1
O O67 1 0.8940 0.8781 0.2099 1
O O68 1 0.9012 0.3838 0.4626 1
O O69 1 0.9014 0.1162 0.4628 1
O O70 1 0.9052 0.4905 0.0773 1
O O71 1 0.9099 0.6199 0.2111 1
O O72 1 0.9170 0.0045 0.0780 1
O O73 1 0.9447 0.6060 0.3741 1
O O74 1 0.9452 0.8940 0.3731 1
O O75 1 0.9485 0.2594 0.9953 1
] | 0.338 | 0.077 | 0.1573 | 0.076 |
MP | LiAlNiO3 | data_[Li2Al2Ni2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2394]
_cell_length_b [5.3204]
_cell_length_c [5.4174]
_cell_angle_alpha [67.0864]
_cell_angle_beta [68.6145]
_cell_angle_gamma [65.8685]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiAlNiO3]
_chemical_formula_sum '[Li2 Al2 Ni2 O6]'
_cell_volume [123.0904]
_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 0.4318 0.0718 0.2452 1
Al Al1 2 0.2532 0.5840 0.4128 1
Ni Ni2 2 0.0850 0.7520 0.9091 1
O O3 2 0.0557 0.4262 0.2843 1
O O4 2 0.2505 0.8825 0.1054 1
O O5 2 0.4233 0.7248 0.5759 1
] | 3.021 | 0.09 | 0.5499 | 0.0857 |
MP | Mg2AsO5 | data_[Mg8As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnnm]
_cell_length_a [8.4210]
_cell_length_b [8.4617]
_cell_length_c [6.1702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mg2AsO5]
_chemical_formula_sum '[Mg8 As4 O20]'
_cell_volume [439.6628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.2470 1
Mg Mg1 4 0.1291 0.6439 0.5000 1
As As2 4 0.2485 0.7558 0.0000 1
O O3 8 0.1297 0.7768 0.2250 1
O O4 4 0.1106 0.4024 0.5000 1
O O5 4 0.1415 0.0840 0.0000 1
O O6 4 0.1427 0.0833 0.5000 1
] | 0.715 | 0.076 | 0.2576 | 0.0752 |
MP | KSb(SO4)2 | data_[K4Sb4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9292]
_cell_length_b [7.4240]
_cell_length_c [9.0312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSb(SO4)2]
_chemical_formula_sum '[K4 Sb4 S8 O32]'
_cell_volume [732.4164]
_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 0.1126 0.1674 0.8167 1
Sb Sb1 4 0.3684 0.7147 0.2039 1
S S2 4 0.1474 0.6943 0.9314 1
S S3 4 0.3826 0.2005 0.5777 1
O O4 4 0.0407 0.6877 0.4326 1
O O5 4 0.1346 0.5413 0.8320 1
O O6 4 0.1847 0.6378 0.0872 1
O O7 4 0.2587 0.6849 0.3848 1
O O8 4 0.2711 0.1944 0.0836 1
O O9 4 0.3814 0.0612 0.7093 1
O O10 4 0.4020 0.1086 0.4377 1
O O11 4 0.4933 0.1827 0.1175 1
] | 4.235 | 0.0 | 0.6318 | 0.0 |
MP | La2P4O13 | data_[La8P16O52]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2607]
_cell_length_b [7.0582]
_cell_length_c [13.4614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2P4O13]
_chemical_formula_sum '[La8 P16 O52]'
_cell_volume [1121.1228]
_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 0.1872 0.4979 0.0511 1
P P1 8 0.0088 0.1418 0.8625 1
P P2 8 0.2321 0.0071 0.6588 1
O O3 8 0.0015 0.3100 0.9320 1
O O4 8 0.0987 0.0065 0.6548 1
O O5 8 0.1089 0.0118 0.8943 1
O O6 8 0.2014 0.4933 0.2293 1
O O7 8 0.2459 0.3228 0.4045 1
O O8 8 0.2482 0.1698 0.0976 1
O O9 4 0.0000 0.2306 0.7500 1
] | 4.638 | 0.017 | 0.6544 | 0.0232 |
MP | Th3N4 | data_[Th9N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8818]
_cell_length_b [3.8818]
_cell_length_c [27.4814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th3N4]
_chemical_formula_sum '[Th9 N12]'
_cell_volume [358.6148]
_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
[
Th Th0 6 0.0000 0.0000 0.2219 1
Th Th1 3 0.0000 0.0000 0.0000 1
N N2 6 0.0000 0.0000 0.1325 1
N N3 6 0.0000 0.0000 0.3769 1
] | 1.442 | 0.0 | 0.3856 | 0.0 |
MP | Li5FeOF5 | data_[Li20Fe4O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.1861]
_cell_length_b [8.9029]
_cell_length_c [9.8399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5FeOF5]
_chemical_formula_sum '[Li20 Fe4 O4 F20]'
_cell_volume [448.3232]
_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 0.0273 0.4187 0.2558 1
Li Li1 4 0.2292 0.0850 0.9916 1
Li Li2 4 0.2527 0.4240 0.9902 1
Li Li3 4 0.4906 0.5669 0.2607 1
Li Li4 4 0.4929 0.2571 0.2541 1
Fe Fe5 4 0.2588 0.2605 0.4936 1
O O6 4 0.3745 0.4125 0.3780 1
F F7 4 0.1183 0.4199 0.6298 1
F F8 4 0.1337 0.2492 0.1282 1
F F9 4 0.1341 0.0939 0.6204 1
F F10 4 0.3663 0.2549 0.8737 1
F F11 4 0.3729 0.0740 0.3737 1
] | 4.355 | 0.098 | 0.6387 | 0.0914 |
MP | PrTeAs | data_[Pr4Te4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8041]
_cell_length_b [4.1684]
_cell_length_c [10.3246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrTeAs]
_chemical_formula_sum '[Pr4 Te4 As4]'
_cell_volume [335.8648]
_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 0.2256 0.2500 0.3426 1
Te Te1 4 0.0910 0.2500 0.6490 1
As As2 4 0.0919 0.2500 0.0387 1
] | 0.099 | 0.0 | 0.0639 | 0.0 |
MP | TlZnSClO4 | data_[Tl4Zn4S4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3587]
_cell_length_b [9.7980]
_cell_length_c [8.3661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlZnSClO4]
_chemical_formula_sum '[Tl4 Zn4 S4 Cl4 O16]'
_cell_volume [601.2553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.3776 0.5867 0.7077 1
Zn Zn1 4 0.0949 0.1969 0.5433 1
S S2 4 0.1062 0.5678 0.2681 1
Cl Cl3 4 0.3741 0.1804 0.4632 1
O O4 4 0.0399 0.1227 0.1343 1
O O5 4 0.0474 0.0761 0.7290 1
O O6 4 0.1118 0.6487 0.1150 1
O O7 4 0.2867 0.5734 0.3551 1
] | 4.363 | 0.0 | 0.6392 | 0.0 |
MP | Pb2O3 | data_[Pb4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.4113]
_cell_length_b [8.2942]
_cell_length_c [5.8479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pb2O3]
_chemical_formula_sum '[Pb4 O6]'
_cell_volume [161.5958]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.0000 0.0000 0.0000 1
Pb Pb1 2 0.3606 0.2500 0.5489 1
O O2 4 0.4070 0.5362 0.7511 1
O O3 2 0.0587 0.7500 0.1528 1
] | 0.924 | 0.027 | 0.3007 | 0.0335 |
MP | PrP5O14 | data_[Pr4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9303]
_cell_length_b [9.2173]
_cell_length_c [13.2245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrP5O14]
_chemical_formula_sum '[Pr4 P20 O56]'
_cell_volume [1088.5364]
_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 0.2242 0.6881 0.0007 1
P P1 4 0.0047 0.0031 0.7038 1
P P2 4 0.1853 0.2473 0.5000 1
P P3 4 0.2577 0.0470 0.1641 1
P P4 4 0.2680 0.0492 0.8367 1
P P5 4 0.4962 0.5015 0.8239 1
O O6 4 0.0314 0.1897 0.9969 1
O O7 4 0.0849 0.6152 0.8502 1
O O8 4 0.0871 0.6140 0.1505 1
O O9 4 0.0994 0.0770 0.2125 1
O O10 4 0.1199 0.0912 0.7773 1
O O11 4 0.2141 0.0885 0.4998 1
O O12 4 0.2692 0.5945 0.3859 1
O O13 4 0.2751 0.5933 0.6115 1
O O14 4 0.2792 0.1866 0.0965 1
O O15 4 0.2880 0.1837 0.9093 1
O O16 4 0.3753 0.0806 0.2501 1
O O17 4 0.3997 0.0811 0.7610 1
O O18 4 0.4185 0.6152 0.1237 1
O O19 4 0.4205 0.6198 0.8806 1
] | 5.595 | 0.0 | 0.7014 | 0.0 |
MP | UAg2(WO5)2 | data_[U4Ag8W8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6074]
_cell_length_b [7.6417]
_cell_length_c [13.1491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UAg2(WO5)2]
_chemical_formula_sum '[U4 Ag8 W8 O40]'
_cell_volume [861.2638]
_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
[
U U0 4 0.0253 0.6209 0.2519 1
Ag Ag1 4 0.1958 0.6170 0.5484 1
Ag Ag2 4 0.1982 0.1309 0.5387 1
W W3 4 0.3686 0.1288 0.8315 1
W W4 4 0.3701 0.6301 0.8336 1
O O5 4 0.0046 0.6227 0.3922 1
O O6 4 0.0404 0.6182 0.1101 1
O O7 4 0.1477 0.1542 0.7682 1
O O8 4 0.1490 0.6037 0.7683 1
O O9 4 0.3146 0.6213 0.2981 1
O O10 4 0.3322 0.1108 0.9630 1
O O11 4 0.3342 0.6482 0.9649 1
O O12 4 0.3762 0.1208 0.3343 1
O O13 4 0.4139 0.1598 0.6654 1
O O14 4 0.4168 0.5967 0.6697 1
] | 1.092 | 0.015 | 0.3311 | 0.021 |
MP | Na3Si3N5 | data_[Na6Si6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3650]
_cell_length_b [6.7856]
_cell_length_c [7.9703]
_cell_angle_alpha [108.2086]
_cell_angle_beta [97.5939]
_cell_angle_gamma [97.8343]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Si3N5]
_chemical_formula_sum '[Na6 Si6 N10]'
_cell_volume [268.3083]
_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 0.1668 0.5693 0.3809 1
Na Na1 2 0.3459 0.3827 0.7806 1
Na Na2 2 0.3530 0.1656 0.1026 1
Si Si3 2 0.0809 0.6814 0.0210 1
Si Si4 2 0.0995 0.8882 0.7121 1
Si Si5 2 0.3076 0.0432 0.4152 1
N N6 2 0.0706 0.8899 0.2244 1
N N7 2 0.1667 0.2612 0.4546 1
N N8 2 0.2051 0.7959 0.8764 1
N N9 2 0.2224 0.4847 0.0742 1
N N10 2 0.3615 0.9488 0.6016 1
] | 2.83 | 0.041 | 0.5344 | 0.0465 |
MP | LiVOF4 | data_[Li2V2O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4019]
_cell_length_b [5.6969]
_cell_length_c [7.0344]
_cell_angle_alpha [104.4811]
_cell_angle_beta [96.2588]
_cell_angle_gamma [112.1703]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVOF4]
_chemical_formula_sum '[Li2 V2 O2 F8]'
_cell_volume [189.0422]
_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 0.3324 0.6892 0.2527 1
V V1 1 0.0000 0.0000 0.0000 1
V V2 1 0.0000 0.0000 0.5000 1
O O3 2 0.0834 0.9819 0.7533 1
F F4 2 0.0367 0.6903 0.3882 1
F F5 2 0.2339 0.8488 0.0592 1
F F6 2 0.2835 0.3368 0.1087 1
F F7 2 0.3690 0.1897 0.5169 1
] | 2.197 | 0.036 | 0.4761 | 0.042 |
MP | PNO | data_[P8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6377]
_cell_length_b [7.0247]
_cell_length_c [9.7213]
_cell_angle_alpha [90.6854]
_cell_angle_beta [90.0608]
_cell_angle_gamma [90.6034]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PNO]
_chemical_formula_sum '[P8 N8 O8]'
_cell_volume [316.6669]
_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
[
P P0 1 0.0025 0.9896 0.5024 1
P P1 1 0.0197 0.7507 0.2478 1
P P2 1 0.4876 0.4949 0.2563 1
P P3 1 0.4994 0.4835 0.7494 1
P P4 1 0.5001 0.2670 0.0019 1
P P5 1 0.5016 0.2643 0.4953 1
P P6 1 0.9992 0.7602 0.7497 1
P P7 1 0.9992 0.9896 0.0014 1
N N8 1 0.1242 0.8837 0.1287 1
N N9 1 0.1242 0.8698 0.6211 1
N N10 1 0.2505 0.6297 0.3228 1
N N11 1 0.3704 0.3684 0.6238 1
N N12 1 0.3720 0.3787 0.1260 1
N N13 1 0.6284 0.3762 0.8748 1
N N14 1 0.6385 0.3663 0.3704 1
N N15 1 0.8736 0.8741 0.8745 1
O O16 1 0.2457 0.1207 0.4388 1
O O17 1 0.2510 0.6249 0.8042 1
O O18 1 0.2511 0.1252 0.9422 1
O O19 1 0.7419 0.1159 0.5534 1
O O20 1 0.7444 0.6341 0.1966 1
O O21 1 0.7499 0.6216 0.6902 1
O O22 1 0.7504 0.1283 0.0561 1
O O23 1 0.8743 0.8828 0.3723 1
] | 5.075 | 0.017 | 0.6769 | 0.0232 |
MP | Na2Ca3Si3O10 | data_[Na8Ca12Si12O40]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4613]
_cell_length_b [5.1981]
_cell_length_c [11.4537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Ca3Si3O10]
_chemical_formula_sum '[Na8 Ca12 Si12 O40]'
_cell_volume [978.3764]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0440 0.2312 0.9656 1
Ca Ca1 8 0.1523 0.2353 0.7069 1
Ca Ca2 4 0.2500 0.2500 0.0000 1
Si Si3 8 0.1514 0.3118 0.3963 1
Si Si4 4 0.0000 0.2026 0.2500 1
O O5 8 0.0431 0.0357 0.1510 1
O O6 8 0.0679 0.4132 0.3134 1
O O7 8 0.1410 0.4380 0.5258 1
O O8 8 0.1563 0.0001 0.3905 1
O O9 8 0.2270 0.4649 0.3382 1
] | 4.376 | 0.0 | 0.6399 | 0.0 |
MP | Hg2N2O3 | data_[Hg40N40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [15.7271]
_cell_length_b [15.7271]
_cell_length_c [9.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Hg2N2O3]
_chemical_formula_sum '[Hg40 N40 O60]'
_cell_volume [2298.2699]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0294 0.2592 0.6676 1
Hg Hg1 8 0.0318 0.6059 0.4252 1
Hg Hg2 8 0.1133 0.8240 0.9150 1
Hg Hg3 8 0.1778 0.6788 0.6604 1
Hg Hg4 4 0.0657 0.0657 0.5000 1
Hg Hg5 4 0.0890 0.9110 0.2500 1
N N6 8 0.0253 0.8501 0.0792 1
N N7 8 0.0419 0.1669 0.1006 1
N N8 8 0.0482 0.3634 0.3169 1
N N9 8 0.0715 0.3606 0.7947 1
N N10 4 0.2015 0.7985 0.7500 1
N N11 4 0.2449 0.7551 0.2500 1
O O12 8 0.0046 0.6970 0.8047 1
O O13 8 0.0067 0.8014 0.5039 1
O O14 8 0.0144 0.1041 0.1750 1
O O15 8 0.0467 0.4247 0.2281 1
O O16 8 0.1030 0.3626 0.4174 1
O O17 8 0.1146 0.1970 0.1229 1
O O18 8 0.1894 0.7582 0.3506 1
O O19 4 0.1988 0.1988 0.5000 1
] | 1.006 | 0.243 | 0.316 | 0.1797 |
MP | Li2V(OF)2 | data_[Li8V4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7519]
_cell_length_b [5.9174]
_cell_length_c [8.6496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2V(OF)2]
_chemical_formula_sum '[Li8 V4 O8 F8]'
_cell_volume [294.3959]
_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 0.5000 1
Li Li1 4 0.0000 0.2500 0.8707 1
V V2 4 0.2500 0.2500 0.2500 1
O O3 8 0.0000 0.0363 0.2535 1
F F4 8 0.2413 0.2500 0.4846 1
] | 0.019 | 0.116 | 0.0176 | 0.104 |
MP | Li2VFeO4 | data_[Li2V1Fe1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.2115]
_cell_length_b [2.9666]
_cell_length_c [5.2429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2VFeO4]
_chemical_formula_sum '[Li2 V1 Fe1 O4]'
_cell_volume [76.0209]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.5000 1
V V2 1 0.5000 0.5000 0.0000 1
Fe Fe3 1 0.5000 0.0000 0.5000 1
O O4 2 0.2688 0.5000 0.2609 1
O O5 2 0.2744 0.0000 0.7588 1
] | 1.117 | 0.046 | 0.3354 | 0.0509 |
MP | K6Al4Si6BH4ClO24 | data_[K12Al8Si12B2H8Cl2O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
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 [P-42_1c]
_cell_length_a [9.9834]
_cell_length_b [9.9834]
_cell_length_c [13.2379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [K6Al4Si6BH4ClO24]
_chemical_formula_sum '[K12 Al8 Si12 B2 H8 Cl2 O48]'
_cell_volume [1319.4037]
_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 8 0.2079 0.7759 0.9423 1
K K1 4 0.0000 0.0000 0.2475 1
Al Al2 8 0.1117 0.3455 0.8144 1
Si Si3 8 0.1149 0.6547 0.1945 1
Si Si4 4 0.0000 0.5000 0.0079 1
B B5 2 0.0000 0.0000 0.5000 1
H H6 8 0.0240 0.1784 0.5686 1
Cl Cl7 2 0.0000 0.0000 0.0000 1
O O8 8 0.0364 0.3115 0.2340 1
O O9 8 0.0501 0.6945 0.7681 1
O O10 8 0.0778 0.0976 0.5624 1
O O11 8 0.0865 0.6044 0.5795 1
O O12 8 0.0892 0.3978 0.9406 1
O O13 8 0.1989 0.7924 0.1828 1
] | 4.519 | 0.004 | 0.6479 | 0.0073 |
MP | Ba2MnTe3 | data_[Ba8Mn4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8205]
_cell_length_b [4.7947]
_cell_length_c [19.1218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2MnTe3]
_chemical_formula_sum '[Ba8 Mn4 Te12]'
_cell_volume [900.3816]
_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 0.0827 0.2500 0.7130 1
Ba Ba1 4 0.2490 0.7500 0.9590 1
Mn Mn2 4 0.1325 0.2500 0.1358 1
Te Te3 4 0.0017 0.7500 0.1014 1
Te Te4 4 0.1213 0.7500 0.5719 1
Te Te5 4 0.1830 0.2500 0.2753 1
] | 0.825 | 0.0 | 0.2811 | 0.0 |
MP | Ce5Dy2O13 | data_[Ce15Dy6O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8251]
_cell_length_b [3.8251]
_cell_length_c [66.8435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ce5Dy2O13]
_chemical_formula_sum '[Ce15 Dy6 O39]'
_cell_volume [846.9976]
_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
[
Ce Ce0 3 0.0000 0.0000 0.1422 1
Ce Ce1 3 0.0000 0.0000 0.2850 1
Ce Ce2 3 0.0000 0.0000 0.4279 1
Ce Ce3 3 0.0000 0.0000 0.5708 1
Ce Ce4 3 0.0000 0.0000 0.8565 1
Dy Dy5 3 0.0000 0.0000 0.7163 1
Dy Dy6 3 0.0000 0.0000 0.9990 1
O O7 3 0.0000 0.0000 0.0308 1
O O8 3 0.0000 0.0000 0.1074 1
O O9 3 0.0000 0.0000 0.1788 1
O O10 3 0.0000 0.0000 0.2504 1
O O11 3 0.0000 0.0000 0.3263 1
O O12 3 0.0000 0.0000 0.3930 1
O O13 3 0.0000 0.0000 0.4645 1
O O14 3 0.0000 0.0000 0.5360 1
O O15 3 0.0000 0.0000 0.6072 1
O O16 3 0.0000 0.0000 0.7502 1
O O17 3 0.0000 0.0000 0.8217 1
O O18 3 0.0000 0.0000 0.8931 1
O O19 3 0.0000 0.0000 0.9640 1
] | 1.226 | 0.043 | 0.3532 | 0.0483 |
MP | Si6Sb2H36(C4O)3 | data_[Si12Sb4H72C24O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
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 [P-1]
_cell_length_a [10.3189]
_cell_length_b [10.3250]
_cell_length_c [17.3954]
_cell_angle_alpha [92.5509]
_cell_angle_beta [90.2436]
_cell_angle_gamma [119.2348]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si6Sb2H36(C4O)3]
_chemical_formula_sum '[Si12 Sb4 H72 C24 O6]'
_cell_volume [1614.9602]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.1253 0.9738 0.8347 1
Si Si1 2 0.1304 0.9802 0.6490 1
Si Si2 2 0.2789 0.4130 0.8222 1
Si Si3 2 0.3791 0.4175 0.6460 1
Si Si4 2 0.4330 0.8292 0.3247 1
Si Si5 2 0.4336 0.7393 0.1434 1
Sb Sb6 2 0.3116 0.2263 0.9067 1
Sb Sb7 2 0.3695 0.1774 0.5840 1
H H8 2 0.0007 0.7240 0.1729 1
H H9 2 0.0080 0.1343 0.6667 1
H H10 2 0.0198 0.2943 0.3659 1
H H11 2 0.0307 0.7821 0.5422 1
H H12 2 0.0361 0.9585 0.4267 1
H H13 2 0.0680 0.4568 0.7926 1
H H14 2 0.0792 0.4342 0.8928 1
H H15 2 0.0860 0.9710 0.1654 1
H H16 2 0.0885 0.7974 0.9357 1
H H17 2 0.0896 0.7188 0.8427 1
H H18 2 0.1115 0.1034 0.0963 1
H H19 2 0.1268 0.0585 0.3450 1
H H20 2 0.1437 0.1582 0.1963 1
H H21 2 0.1585 0.7066 0.3240 1
H H22 2 0.1625 0.7650 0.6007 1
H H23 2 0.1671 0.3901 0.5621 1
H H24 2 0.2007 0.5550 0.0713 1
H H25 2 0.2214 0.6067 0.3801 1
H H26 2 0.2240 0.4840 0.1583 1
H H27 2 0.2337 0.7748 0.4190 1
H H28 2 0.2585 0.5650 0.6147 1
H H29 2 0.2601 0.8497 0.8904 1
H H30 2 0.2812 0.8590 0.1194 1
H H31 2 0.3262 0.4846 0.0759 1
H H32 2 0.3407 0.5339 0.5313 1
H H33 2 0.3586 0.4279 0.3927 1
H H34 2 0.3696 0.4475 0.2909 1
H H35 2 0.3827 0.0298 0.2868 1
H H36 2 0.3877 0.6492 0.9045 1
H H37 2 0.3967 0.8812 0.0398 1
H H38 2 0.4167 0.3213 0.3341 1
H H39 2 0.4227 0.9091 0.7131 1
H H40 2 0.4338 0.6822 0.8058 1
H H41 2 0.4695 0.3802 0.1346 1
H H42 2 0.4724 0.9946 0.1265 1
H H43 2 0.4863 0.0796 0.3757 1
C C44 2 0.0205 0.9708 0.3654 1
C C45 2 0.0713 0.7911 0.6018 1
C C46 2 0.0723 0.0676 0.1541 1
C C47 2 0.0883 0.3922 0.8351 1
C C48 2 0.1437 0.8212 0.8802 1
C C49 2 0.2442 0.7185 0.3663 1
C C50 2 0.2765 0.4814 0.5819 1
C C51 2 0.2828 0.5477 0.1088 1
C C52 2 0.3932 0.8823 0.1029 1
C C53 2 0.4213 0.6093 0.8529 1
C C54 2 0.4221 0.4303 0.3417 1
C C55 2 0.4744 0.0267 0.3178 1
O O56 2 0.1576 0.9695 0.7418 1
O O57 2 0.2964 0.3849 0.7296 1
O O58 2 0.4267 0.7530 0.2380 1
] | 3.375 | 0.056 | 0.5764 | 0.0594 |
MP | B10H18C2S | data_[B80H144C16S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3145]
_cell_length_b [33.2895]
_cell_length_c [10.8789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B10H18C2S]
_chemical_formula_sum '[B80 H144 C16 S8]'
_cell_volume [2642.8090]
_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
[
B B0 4 0.0249 0.6649 0.4759 1
B B1 4 0.0341 0.7123 0.5644 1
B B2 4 0.0345 0.6201 0.5788 1
B B3 4 0.0528 0.6344 0.7426 1
B B4 4 0.2313 0.6908 0.5106 1
B B5 4 0.2337 0.6374 0.5075 1
B B6 4 0.2456 0.6236 0.6659 1
B B7 4 0.2536 0.7101 0.6610 1
B B8 4 0.2545 0.5932 0.2506 1
B B9 4 0.2632 0.6655 0.7640 1
B B10 4 0.2730 0.0534 0.2074 1
B B11 4 0.3104 0.5566 0.3673 1
B B12 4 0.3316 0.6101 0.3968 1
B B13 4 0.3446 0.0967 0.2940 1
B B14 4 0.3453 0.5459 0.2132 1
B B15 4 0.3725 0.6657 0.6234 1
B B16 4 0.4268 0.0474 0.3327 1
B B17 4 0.4295 0.5902 0.1467 1
B B18 4 0.4440 0.6270 0.2622 1
B B19 4 0.4785 0.0261 0.1886 1
H H20 4 0.0187 0.5274 0.8975 1
H H21 4 0.0388 0.0894 0.9554 1
H H22 4 0.0539 0.1626 0.1243 1
H H23 4 0.0641 0.1596 0.7482 1
H H24 4 0.0691 0.5401 0.7419 1
H H25 4 0.0779 0.1732 0.4613 1
H H26 4 0.0802 0.2083 0.8617 1
H H27 4 0.0805 0.1506 0.9386 1
H H28 4 0.0851 0.2083 0.3353 1
H H29 4 0.1035 0.6014 0.2108 1
H H30 4 0.1204 0.0414 0.1905 1
H H31 4 0.1303 0.6941 0.1070 1
H H32 4 0.1606 0.6985 0.7557 1
H H33 4 0.2065 0.5374 0.4236 1
H H34 4 0.2335 0.1150 0.3464 1
H H35 4 0.2344 0.5497 0.8686 1
H H36 4 0.2433 0.5214 0.1661 1
H H37 4 0.2640 0.0787 0.7743 1
H H38 4 0.2708 0.0927 0.1797 1
H H39 4 0.2882 0.0622 0.6174 1
H H40 4 0.2932 0.7108 0.4314 1
H H41 4 0.3028 0.2352 0.1309 1
H H42 4 0.3180 0.2127 0.5949 1
H H43 4 0.3200 0.5932 0.7016 1
H H44 4 0.3241 0.1139 0.6589 1
H H45 4 0.3421 0.7393 0.6909 1
H H46 4 0.3426 0.2500 0.4764 1
H H47 4 0.3571 0.6663 0.8588 1
H H48 4 0.3631 0.0443 0.1074 1
H H49 4 0.3866 0.0284 0.4198 1
H H50 4 0.3981 0.6029 0.0445 1
H H51 4 0.4125 0.5763 0.4496 1
H H52 4 0.4430 0.6619 0.2369 1
H H53 4 0.4639 0.1650 0.8773 1
H H54 4 0.4684 0.5086 0.6615 1
H H55 4 0.4977 0.1255 0.1217 1
C C56 4 0.0145 0.1999 0.4177 1
C C57 4 0.0887 0.5486 0.8395 1
C C58 4 0.2458 0.0866 0.6763 1
C C59 4 0.2731 0.2421 0.5599 1
S S60 4 0.0083 0.0972 0.6334 1
S S61 4 0.0277 0.2401 0.5286 1
] | 2.103 | 0.11 | 0.4663 | 0.0999 |
MP | Mg3V4(PO4)6 | data_[Mg3V4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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-1]
_cell_length_a [6.4235]
_cell_length_b [8.0199]
_cell_length_c [9.4636]
_cell_angle_alpha [105.3409]
_cell_angle_beta [108.7869]
_cell_angle_gamma [101.0670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg3V4(PO4)6]
_chemical_formula_sum '[Mg3 V4 P6 O24]'
_cell_volume [424.1021]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.2784 0.8097 0.2892 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
V V2 2 0.0474 0.7173 0.5238 1
V V3 2 0.3882 0.4615 0.1163 1
P P4 2 0.0869 0.5898 0.8332 1
P P5 2 0.2288 0.1456 0.7699 1
P P6 2 0.3930 0.2277 0.3663 1
O O7 2 0.0165 0.1831 0.6612 1
O O8 2 0.0623 0.5419 0.6547 1
O O9 2 0.1017 0.7828 0.9135 1
O O10 2 0.1233 0.5427 0.1649 1
O O11 2 0.2134 0.9467 0.7091 1
O O12 2 0.2291 0.1997 0.9420 1
O O13 2 0.2457 0.2770 0.4607 1
O O14 2 0.2686 0.0363 0.2356 1
O O15 2 0.3079 0.5402 0.9193 1
O O16 2 0.3744 0.7717 0.5086 1
O O17 2 0.4503 0.3633 0.2860 1
O O18 2 0.4577 0.2622 0.7718 1
] | 1.955 | 0.003 | 0.4501 | 0.0058 |
MP | Gd2CdSe4 | data_[Gd8Cd4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7046]
_cell_length_b [8.7046]
_cell_length_c [9.0785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Gd2CdSe4]
_chemical_formula_sum '[Gd8 Cd4 Se16]'
_cell_volume [687.8833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1352 0.2500 0.1250 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Se Se2 16 0.0684 0.1919 0.8139 1
] | 0.979 | 0.104 | 0.311 | 0.0957 |
MP | Lu3CrS6 | data_[Lu12Cr4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [13.0434]
_cell_length_b [15.7975]
_cell_length_c [3.7037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Lu3CrS6]
_chemical_formula_sum '[Lu12 Cr4 S24]'
_cell_volume [763.1531]
_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
[
Lu Lu0 4 0.0496 0.2190 0.5000 1
Lu Lu1 4 0.1799 0.6493 0.5000 1
Lu Lu2 4 0.2482 0.9021 0.0000 1
Cr Cr3 2 0.0000 0.0000 0.0000 1
Cr Cr4 2 0.0000 0.5000 0.0000 1
S S5 4 0.0237 0.4012 0.5000 1
S S6 4 0.0849 0.9232 0.5000 1
S S7 4 0.1033 0.7540 0.0000 1
S S8 4 0.1213 0.1091 0.0000 1
S S9 4 0.1818 0.5226 0.0000 1
S S10 4 0.1881 0.2890 0.0000 1
] | 0.37 | 0.02 | 0.1675 | 0.0264 |
MP | NiH4(IO4)2 | data_[Ni4H16I8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9151]
_cell_length_b [9.1406]
_cell_length_c [12.3234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NiH4(IO4)2]
_chemical_formula_sum '[Ni4 H16 I8 O32]'
_cell_volume [778.9463]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
H H1 8 0.2318 0.6045 0.3520 1
H H2 8 0.2362 0.5679 0.8526 1
I I3 8 0.2214 0.2241 0.6368 1
O O4 8 0.0589 0.7086 0.5539 1
O O5 8 0.1751 0.7234 0.7735 1
O O6 8 0.1786 0.0786 0.1240 1
O O7 8 0.2409 0.5182 0.4001 1
] | 3.171 | 0.004 | 0.5614 | 0.0073 |
MP | Sn2ClF3 | data_[Sn8Cl4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.9926]
_cell_length_b [7.9926]
_cell_length_c [7.9926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Sn2ClF3]
_chemical_formula_sum '[Sn8 Cl4 F12]'
_cell_volume [510.5799]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0673 0.4327 0.5673 1
Sn Sn1 4 0.1034 0.8966 0.3966 1
Cl Cl2 4 0.2363 0.7363 0.7637 1
F F3 12 0.1191 0.8719 0.1295 1
] | 3.557 | 0.0 | 0.5891 | 0.0 |
MP | Th2HN3 | data_[Th2H1N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0225]
_cell_length_b [4.0225]
_cell_length_c [6.1634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Th2HN3]
_chemical_formula_sum '[Th2 H1 N3]'
_cell_volume [86.3642]
_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
[
Th Th0 1 0.3333 0.6667 0.7291 1
Th Th1 1 0.6667 0.3333 0.2504 1
H H2 1 0.0000 0.0000 0.8493 1
N N3 1 0.0000 0.0000 0.0173 1
N N4 1 0.3333 0.6667 0.3547 1
N N5 1 0.6667 0.3333 0.6492 1
] | 1.418 | 0.025 | 0.3821 | 0.0315 |
MP | B2Se2O7 | data_[B8Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6760]
_cell_length_b [8.0178]
_cell_length_c [9.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [B2Se2O7]
_chemical_formula_sum '[B8 Se8 O28]'
_cell_volume [567.4852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0731 0.9826 0.3566 1
B B1 4 0.0971 0.9509 0.8529 1
Se Se2 4 0.0738 0.1661 0.0982 1
Se Se3 4 0.0925 0.6058 0.8769 1
O O4 4 0.0043 0.9979 0.2029 1
O O5 4 0.0058 0.0918 0.9302 1
O O6 4 0.0107 0.2991 0.6116 1
O O7 4 0.0810 0.9893 0.6931 1
O O8 4 0.0839 0.5352 0.0541 1
O O9 4 0.1055 0.7993 0.3808 1
O O10 4 0.2245 0.0772 0.3869 1
] | 3.942 | 0.0 | 0.6142 | 0.0 |
MP | Li4Ti3Fe3(WO8)2 | data_[Li4Ti3Fe3W2O16]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9805]
_cell_length_b [6.0590]
_cell_length_c [9.8343]
_cell_angle_alpha [91.6597]
_cell_angle_beta [89.9954]
_cell_angle_gamma [119.3289]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti3Fe3(WO8)2]
_chemical_formula_sum '[Li4 Ti3 Fe3 W2 O16]'
_cell_volume [310.5052]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0035 0.0036 0.0161 1
Li Li1 1 0.3369 0.6807 0.0980 1
Li Li2 1 0.6726 0.3394 0.5904 1
Li Li3 1 0.9916 0.9880 0.5061 1
Ti Ti4 1 0.1593 0.8224 0.7869 1
Ti Ti5 1 0.6554 0.8118 0.7825 1
Ti Ti6 1 0.8305 0.6558 0.2786 1
Fe Fe7 1 0.1747 0.3402 0.7902 1
Fe Fe8 1 0.3411 0.1597 0.2912 1
Fe Fe9 1 0.8229 0.1641 0.2900 1
W W10 1 0.3276 0.6572 0.5097 1
W W11 1 0.6624 0.3204 0.0164 1
O O12 1 0.0406 0.5376 0.6617 1
O O13 1 0.1578 0.8164 0.4080 1
O O14 1 0.1704 0.3374 0.4273 1
O O15 1 0.3256 0.1509 0.9031 1
O O16 1 0.3508 0.7021 0.8920 1
O O17 1 0.4764 0.9526 0.6595 1
O O18 1 0.5025 0.5378 0.6583 1
O O19 1 0.5230 0.0420 0.1433 1
O O20 1 0.5388 0.5011 0.1398 1
O O21 1 0.6532 0.8142 0.4048 1
O O22 1 0.6818 0.3689 0.3923 1
O O23 1 0.8212 0.1649 0.9059 1
O O24 1 0.8328 0.6700 0.8942 1
O O25 1 0.9679 0.5017 0.1498 1
O O26 1 0.9870 0.9804 0.6957 1
O O27 1 0.9917 0.9785 0.2003 1
] | 0.986 | 0.038 | 0.3123 | 0.0438 |
MP | LiAlVO4 | data_[Li18Al18V18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.0843]
_cell_length_b [14.0843]
_cell_length_c [9.5296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiAlVO4]
_chemical_formula_sum '[Li18 Al18 V18 O72]'
_cell_volume [1637.0968]
_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
[
Li Li0 9 0.0185 0.2099 0.0825 1
Li Li1 9 0.1443 0.6842 0.2471 1
Al Al2 9 0.0151 0.2093 0.7513 1
Al Al3 9 0.1350 0.6818 0.9186 1
V V4 9 0.0176 0.2128 0.4156 1
V V5 9 0.1395 0.6841 0.5834 1
O O6 9 0.0007 0.6635 0.5864 1
O O7 9 0.0091 0.3375 0.4200 1
O O8 9 0.0746 0.2076 0.5875 1
O O9 9 0.0887 0.2078 0.9003 1
O O10 9 0.0960 0.2149 0.2620 1
O O11 9 0.1993 0.7406 0.7551 1
O O12 9 0.2078 0.1178 0.3982 1
O O13 9 0.2090 0.1184 0.7610 1
] | 1.605 | 0.075 | 0.4077 | 0.0745 |
MP | CuMo3Br7 | data_[Cu8Mo24Br56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [13.7365]
_cell_length_b [13.7365]
_cell_length_c [13.7365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [CuMo3Br7]
_chemical_formula_sum '[Cu8 Mo24 Br56]'
_cell_volume [2591.9819]
_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 0.1883 0.1883 0.1883 1
Mo Mo1 24 0.1191 0.2744 0.7805 1
Br Br2 24 0.0653 0.3112 0.1722 1
Br Br3 24 0.0665 0.1759 0.6260 1
Br Br4 8 0.1144 0.1144 0.8856 1
] | 1.694 | 0.0 | 0.4191 | 0.0 |
MP | DyGaSe3 | data_[Dy4Ga4Se12]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9238]
_cell_length_b [3.9347]
_cell_length_c [16.2546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyGaSe3]
_chemical_formula_sum '[Dy4 Ga4 Se12]'
_cell_volume [506.7842]
_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 4 0.2378 0.7500 0.4556 1
Ga Ga1 4 0.2495 0.2500 0.1798 1
Se Se2 4 0.0036 0.2500 0.4076 1
Se Se3 4 0.1086 0.7500 0.0705 1
Se Se4 4 0.2328 0.2500 0.7724 1
] | 0.019 | 0.217 | 0.0176 | 0.1656 |
MP | Na2EuCuCl6 | data_[Na8Eu4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3568]
_cell_length_b [10.3568]
_cell_length_c [10.3568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2EuCuCl6]
_chemical_formula_sum '[Na8 Eu4 Cu4 Cl24]'
_cell_volume [1110.9111]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Eu Eu1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2625 1
] | 0.357 | 0.147 | 0.1634 | 0.1243 |
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