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 | Li4Mn3CoO8 | data_[Li8Mn6Co2O16]
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 [5.9212]
_cell_length_b [5.9683]
_cell_length_c [10.2128]
_cell_angle_alpha [74.8664]
_cell_angle_beta [74.7980]
_cell_angle_gamma [61.0740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3CoO8]
_chemical_formula_sum '[Li8 Mn6 Co2 O16]'
_cell_volume [300.9592]
_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 0.2412 0.7433 0.7580 1
Li Li1 2 0.2498 0.2623 0.7430 1
Li Li2 1 0.0000 0.0000 0.0000 1
Li Li3 1 0.0000 0.5000 0.0000 1
Li Li4 1 0.5000 0.0000 0.5000 1
Li Li5 1 0.5000 0.5000 0.5000 1
Mn Mn6 2 0.2503 0.7491 0.2507 1
Mn Mn7 1 0.0000 0.0000 0.5000 1
Mn Mn8 1 0.0000 0.5000 0.5000 1
Mn Mn9 1 0.5000 0.0000 0.0000 1
Mn Mn10 1 0.5000 0.5000 0.0000 1
Co Co11 2 0.2456 0.2538 0.2499 1
O O12 2 0.1177 0.6076 0.6224 1
O O13 2 0.1283 0.1424 0.6047 1
O O14 2 0.1603 0.0847 0.1267 1
O O15 2 0.1614 0.6218 0.1213 1
O O16 2 0.3367 0.4106 0.3769 1
O O17 2 0.3418 0.8805 0.3744 1
O O18 2 0.3628 0.3998 0.8838 1
O O19 2 0.3939 0.8496 0.8888 1
] | 0.888 | 0.03 | 0.2938 | 0.0364 |
MP | UMo2H2O9 | data_[U12Mo24H24O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [36.3976]
_cell_length_b [6.7839]
_cell_length_c [11.5718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [UMo2H2O9]
_chemical_formula_sum '[U12 Mo24 H24 O108]'
_cell_volume [2857.1541]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 8 0.1660 0.3066 0.4185 1
U U1 4 0.0000 0.1962 0.2500 1
Mo Mo2 8 0.0126 0.3335 0.9075 1
Mo Mo3 8 0.1536 0.1648 0.7608 1
Mo Mo4 8 0.1789 0.1648 0.0744 1
H H5 8 0.0592 0.3708 0.6027 1
H H6 8 0.1079 0.1295 0.0664 1
H H7 8 0.2242 0.1674 0.7662 1
O O8 8 0.0004 0.0850 0.8736 1
O O9 8 0.0038 0.3530 0.4356 1
O O10 8 0.0492 0.2037 0.2388 1
O O11 8 0.0594 0.3311 0.9170 1
O O12 8 0.1068 0.1647 0.7518 1
O O13 8 0.1168 0.2964 0.4257 1
O O14 8 0.1643 0.1452 0.2332 1
O O15 8 0.1655 0.4126 0.0423 1
O O16 8 0.1655 0.4142 0.7943 1
O O17 8 0.1659 0.0636 0.9178 1
O O18 8 0.1694 0.1468 0.6031 1
O O19 8 0.2152 0.3040 0.4121 1
O O20 8 0.2257 0.1693 0.0790 1
O O21 4 0.0000 0.4346 0.7500 1
] | 2.121 | 0.516 | 0.4682 | 0.3019 |
MP | NaSrTiF6 | data_[Na4Sr4Ti4F24]
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
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5222]
_cell_length_b [9.6151]
_cell_length_c [10.4639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaSrTiF6]
_chemical_formula_sum '[Na4 Sr4 Ti4 F24]'
_cell_volume [555.5992]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0439 0.6479 0.0846 1
Sr Sr1 4 0.0065 0.1872 0.8243 1
Ti Ti2 4 0.0374 0.9993 0.1259 1
F F3 4 0.1429 0.4972 0.5343 1
F F4 4 0.1616 0.3359 0.3169 1
F F5 4 0.2064 0.1444 0.5881 1
F F6 4 0.2139 0.6240 0.2958 1
F F7 4 0.2207 0.0193 0.2855 1
F F8 4 0.2208 0.1634 0.0462 1
] | 0.277 | 0.009 | 0.1368 | 0.014 |
MP | MgCu2(PO4)2 | data_[Mg1Cu2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9006]
_cell_length_b [5.3314]
_cell_length_c [6.3782]
_cell_angle_alpha [71.8231]
_cell_angle_beta [86.9782]
_cell_angle_gamma [68.7118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCu2(PO4)2]
_chemical_formula_sum '[Mg1 Cu2 P2 O8]'
_cell_volume [147.1796]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.2801 0.2436 0.3111 1
Cu Cu1 1 0.7204 0.7744 0.6870 1
Cu Cu2 1 0.9987 0.0012 0.9965 1
P P3 1 0.3602 0.3499 0.7783 1
P P4 1 0.6407 0.6440 0.2250 1
O O5 1 0.1533 0.6538 0.6598 1
O O6 1 0.2355 0.2234 0.0004 1
O O7 1 0.3334 0.6411 0.1749 1
O O8 1 0.3855 0.1549 0.6337 1
O O9 1 0.6129 0.8449 0.3658 1
O O10 1 0.6669 0.3517 0.8296 1
O O11 1 0.7652 0.7746 0.9996 1
O O12 1 0.8473 0.3424 0.3384 1
] | 0.309 | 0.009 | 0.1478 | 0.014 |
MP | KBH4 | data_[K2B2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [4.7277]
_cell_length_b [4.7277]
_cell_length_c [6.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [KBH4]
_chemical_formula_sum '[K2 B2 H8]'
_cell_volume [149.1556]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
B B1 2 0.0000 0.0000 0.5000 1
H H2 8 0.0000 0.2118 0.6072 1
] | 6.096 | 0.0 | 0.7231 | 0.0 |
MP | Na2SnSe3 | data_[Na48Sn24Se72]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1834]
_cell_length_b [24.2510]
_cell_length_c [12.6301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2SnSe3]
_chemical_formula_sum '[Na48 Sn24 Se72]'
_cell_volume [4344.2932]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0930 0.1539 0.9243 1
Na Na1 8 0.0992 0.6687 0.5719 1
Na Na2 8 0.1072 0.5081 0.5633 1
Na Na3 8 0.1140 0.1726 0.6166 1
Na Na4 8 0.1225 0.0164 0.9266 1
Na Na5 8 0.1701 0.6683 0.8788 1
Sn Sn6 8 0.0913 0.0827 0.2202 1
Sn Sn7 8 0.1239 0.5839 0.2692 1
Sn Sn8 4 0.1179 0.2500 0.2733 1
Sn Sn9 4 0.1817 0.7500 0.2743 1
Se Se10 8 0.0267 0.5873 0.9298 1
Se Se11 8 0.0531 0.0729 0.7290 1
Se Se12 8 0.0549 0.0855 0.4149 1
Se Se13 8 0.1580 0.6668 0.1404 1
Se Se14 8 0.2007 0.5005 0.1665 1
Se Se15 8 0.2011 0.1679 0.1726 1
Se Se16 8 0.2140 0.5927 0.4408 1
Se Se17 4 0.0546 0.7500 0.4123 1
Se Se18 4 0.0585 0.7500 0.7457 1
Se Se19 4 0.1428 0.2500 0.8053 1
Se Se20 4 0.1929 0.2500 0.4544 1
] | 1.365 | 0.0 | 0.3744 | 0.0 |
MP | SrCaHf2O6 | data_[Sr2Ca2Hf4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [8.1308]
_cell_length_b [5.7064]
_cell_length_c [5.8058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SrCaHf2O6]
_chemical_formula_sum '[Sr2 Ca2 Hf4 O12]'
_cell_volume [269.3754]
_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 0.5000 0.2400 0.4648 1
Ca Ca1 2 0.0000 0.2588 0.5400 1
Hf Hf2 4 0.2455 0.2486 0.0002 1
O O3 4 0.1972 0.4587 0.2914 1
O O4 4 0.2895 0.0380 0.7131 1
O O5 2 0.0000 0.1522 0.9674 1
O O6 2 0.5000 0.3251 0.0184 1
] | 4.367 | 0.009 | 0.6394 | 0.014 |
MP | BaGa2GeSe6 | data_[Ba1Ga2Ge1Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6378]
_cell_length_b [6.6798]
_cell_length_c [6.6809]
_cell_angle_alpha [100.3029]
_cell_angle_beta [100.6586]
_cell_angle_gamma [99.8543]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaGa2GeSe6]
_chemical_formula_sum '[Ba1 Ga2 Ge1 Se6]'
_cell_volume [279.9606]
_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
[
Ba Ba0 1 0.9978 0.9978 0.9965 1
Ga Ga1 1 0.5469 0.3981 0.8206 1
Ga Ga2 1 0.8169 0.5403 0.4008 1
Ge Ge3 1 0.3995 0.8202 0.5436 1
Se Se4 1 0.1385 0.5878 0.2630 1
Se Se5 1 0.2592 0.1299 0.5807 1
Se Se6 1 0.4510 0.7395 0.8818 1
Se Se7 1 0.5843 0.2617 0.1347 1
Se Se8 1 0.7344 0.8865 0.4543 1
Se Se9 1 0.8873 0.4538 0.7396 1
] | 1.919 | 0.016 | 0.4461 | 0.0221 |
MP | MgTl2H12(SO7)2 | data_[Mg2Tl4H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2760]
_cell_length_b [12.6073]
_cell_length_c [9.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgTl2H12(SO7)2]
_chemical_formula_sum '[Mg2 Tl4 H24 S4 O28]'
_cell_volume [710.2139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.3499 0.6450 0.1253 1
H H2 4 0.0043 0.1853 0.1416 1
H H3 4 0.0619 0.0966 0.2676 1
H H4 4 0.0810 0.6279 0.7394 1
H H5 4 0.3151 0.5944 0.7128 1
H H6 4 0.3305 0.1415 0.0286 1
H H7 4 0.3465 0.0567 0.9075 1
S S8 4 0.2642 0.1385 0.5944 1
O O9 4 0.0254 0.6103 0.3369 1
O O10 4 0.0529 0.1771 0.6228 1
O O11 4 0.1570 0.6096 0.6627 1
O O12 4 0.2138 0.0750 0.4546 1
O O13 4 0.3024 0.0656 0.0002 1
O O14 4 0.3889 0.0695 0.7216 1
O O15 4 0.4075 0.2314 0.5839 1
] | 4.679 | 0.0 | 0.6566 | 0.0 |
MP | Sr(Ag3O2)2 | data_[Sr4Ag24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.6120]
_cell_length_b [12.6163]
_cell_length_c [9.0909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Sr(Ag3O2)2]
_chemical_formula_sum '[Sr4 Ag24 O16]'
_cell_volume [758.3511]
_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 0.2500 0.0000 0.6195 1
Ag Ag1 8 0.0774 0.7392 0.5395 1
Ag Ag2 8 0.2086 0.1220 0.2641 1
Ag Ag3 4 0.0000 0.0000 0.0000 1
Ag Ag4 4 0.0903 0.2500 0.7500 1
O O5 8 0.0457 0.6191 0.0831 1
O O6 8 0.0904 0.6030 0.6734 1
] | 1.03 | 0.0 | 0.3203 | 0.0 |
MP | LiAgF4 | data_[Li4Ag4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.8547]
_cell_length_b [11.3322]
_cell_length_c [5.6452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiAgF4]
_chemical_formula_sum '[Li4 Ag4 F16]'
_cell_volume [310.5678]
_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 0.0624 0.7500 1
Ag Ag1 4 0.0000 0.3311 0.7500 1
F F2 8 0.2169 0.2000 0.8860 1
F F3 8 0.2497 0.4498 0.9033 1
] | 0.842 | 0.014 | 0.2846 | 0.0199 |
MP | Cs2TiS3 | data_[Cs8Ti4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.7926]
_cell_length_b [9.1494]
_cell_length_c [6.5885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2TiS3]
_chemical_formula_sum '[Cs8 Ti4 S12]'
_cell_volume [771.1541]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1562 0.1616 0.2500 1
Ti Ti1 4 0.0000 0.4218 0.7500 1
S S2 8 0.1265 0.5000 0.0000 1
S S3 4 0.0000 0.1769 0.7500 1
] | 1.272 | 0.0 | 0.3604 | 0.0 |
MP | Zn2FeP2(H2O3)4 | data_[Zn4Fe2P4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
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 [10.4444]
_cell_length_b [5.1261]
_cell_length_c [10.7398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2FeP2(H2O3)4]
_chemical_formula_sum '[Zn4 Fe2 P4 H16 O24]'
_cell_volume [495.4152]
_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
[
Zn Zn0 4 0.5000 0.1946 0.1439 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
P P2 4 0.3091 0.2160 0.3078 1
H H3 4 0.0451 0.2163 0.2966 1
H H4 4 0.0590 0.5499 0.1624 1
H H5 4 0.1820 0.6118 0.9911 1
H H6 4 0.2396 0.6126 0.4661 1
O O7 4 0.0123 0.1988 0.3680 1
O O8 4 0.1427 0.2459 0.1912 1
O O9 4 0.1830 0.7003 0.5062 1
O O10 4 0.3379 0.1285 0.9446 1
O O11 4 0.3502 0.5715 0.8435 1
O O12 4 0.4121 0.1498 0.7563 1
] | 3.287 | 0.009 | 0.57 | 0.014 |
MP | TeH18C9S6N3Cl | data_[Te4H72C36S24N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.4540]
_cell_length_b [15.6340]
_cell_length_c [14.6142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TeH18C9S6N3Cl]
_chemical_formula_sum '[Te4 H72 C36 S24 N12 Cl4]'
_cell_volume [2160.0374]
_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 0.1658 0.5283 0.9971 1
H H1 4 0.0113 0.1877 0.7890 1
H H2 4 0.0158 0.1943 0.1685 1
H H3 4 0.0334 0.7339 0.7576 1
H H4 4 0.0574 0.9964 0.1197 1
H H5 4 0.0652 0.8516 0.0304 1
H H6 4 0.0685 0.2885 0.7455 1
H H7 4 0.0852 0.7170 0.3154 1
H H8 4 0.1100 0.9350 0.2163 1
H H9 4 0.1204 0.8040 0.1352 1
H H10 4 0.1206 0.1794 0.9998 1
H H11 4 0.1257 0.1314 0.8890 1
H H12 4 0.1361 0.9638 0.7672 1
H H13 4 0.1467 0.2308 0.2483 1
H H14 4 0.1920 0.8594 0.7350 1
H H15 4 0.1996 0.8906 0.8521 1
H H16 4 0.2157 0.0242 0.1821 1
H H17 4 0.2227 0.6860 0.4323 1
H H18 4 0.2292 0.7930 0.0360 1
C C19 4 0.0207 0.2558 0.8045 1
C C20 4 0.0359 0.2120 0.2402 1
C C21 4 0.0970 0.1054 0.3591 1
C C22 4 0.1342 0.3415 0.9235 1
C C23 4 0.1386 0.8964 0.7884 1
C C24 4 0.1408 0.4359 0.5661 1
C C25 4 0.1496 0.9717 0.1575 1
C C26 4 0.1578 0.8360 0.0728 1
C C27 4 0.1611 0.1860 0.9297 1
S S28 4 0.0544 0.3680 0.4904 1
S S29 4 0.0556 0.0163 0.4216 1
S S30 4 0.0566 0.5287 0.5966 1
S S31 4 0.0714 0.4309 0.8656 1
S S32 4 0.2264 0.3516 0.0237 1
S S33 4 0.2372 0.6511 0.8736 1
N N34 4 0.0043 0.1388 0.2993 1
N N35 4 0.1077 0.2644 0.8870 1
N N36 4 0.2309 0.9149 0.0982 1
Cl Cl37 4 0.2445 0.1032 0.6458 1
] | 2.866 | 0.14 | 0.5374 | 0.1198 |
MP | Na3As4H5O14 | data_[Na12As16H20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.2281]
_cell_length_b [9.6464]
_cell_length_c [12.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na3As4H5O14]
_chemical_formula_sum '[Na12 As16 H20 O56]'
_cell_volume [1188.7248]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0403 0.5066 0.2576 1
Na Na1 4 0.0745 0.1253 0.8577 1
Na Na2 4 0.0869 0.8829 0.6420 1
As As3 4 0.2055 0.4697 0.9305 1
As As4 4 0.2154 0.7955 0.8911 1
As As5 4 0.2170 0.2058 0.6061 1
As As6 4 0.2191 0.5286 0.5682 1
H H7 4 0.0078 0.8340 0.1130 1
H H8 4 0.0089 0.1643 0.3850 1
H H9 4 0.0204 0.6337 0.5096 1
H H10 4 0.1842 0.2312 0.2199 1
H H11 4 0.1911 0.7722 0.2817 1
O O12 4 0.0647 0.8684 0.8367 1
O O13 4 0.0662 0.1347 0.6614 1
O O14 4 0.0712 0.3653 0.9214 1
O O15 4 0.0904 0.6477 0.5754 1
O O16 4 0.1418 0.7849 0.0343 1
O O17 4 0.1423 0.2213 0.4641 1
O O18 4 0.1458 0.1050 0.1160 1
O O19 4 0.1571 0.3895 0.6469 1
O O20 4 0.1572 0.8908 0.3860 1
O O21 4 0.1578 0.6151 0.8498 1
O O22 4 0.1997 0.3209 0.2607 1
O O23 4 0.1998 0.6842 0.2373 1
O O24 4 0.2211 0.5228 0.0708 1
O O25 4 0.2267 0.4827 0.4269 1
] | 3.131 | 0.0 | 0.5584 | 0.0 |
MP | La3YHf4O14 | data_[La9Y3Hf12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3976]
_cell_length_b [7.3976]
_cell_length_c [18.7007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La3YHf4O14]
_chemical_formula_sum '[La9 Y3 Hf12 O42]'
_cell_volume [886.2902]
_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
[
La La0 9 0.0000 0.5000 0.0000 1
Y Y1 3 -0.0000 -0.0000 0.5000 1
Hf Hf2 9 0.0000 0.5000 0.5000 1
Hf Hf3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0012 0.5006 0.8737 1
O O5 18 0.0214 0.5107 0.6192 1
O O6 6 0.0000 0.0000 0.1321 1
] | 0.298 | 0.413 | 0.1441 | 0.2603 |
MP | BaCaVP2O9 | data_[Ba4Ca4V4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4105]
_cell_length_b [7.1602]
_cell_length_c [14.6478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCaVP2O9]
_chemical_formula_sum '[Ba4 Ca4 V4 P8 O36]'
_cell_volume [761.2866]
_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 0.3785 0.7341 0.9274 1
Ca Ca1 4 0.1884 0.5191 0.1619 1
V V2 4 0.1560 0.0153 0.1659 1
P P3 4 0.1207 0.2260 0.0018 1
P P4 4 0.4623 0.2234 0.8015 1
O O5 4 0.0117 0.2230 0.0852 1
O O6 4 0.0210 0.7031 0.5917 1
O O7 4 0.0437 0.0285 0.2531 1
O O8 4 0.2166 0.0834 0.5054 1
O O9 4 0.2582 0.0612 0.0264 1
O O10 4 0.3389 0.6808 0.7189 1
O O11 4 0.3477 0.2152 0.2033 1
O O12 4 0.3667 0.0483 0.8266 1
O O13 4 0.4967 0.1192 0.3740 1
] | 2.574 | 0.007 | 0.5123 | 0.0115 |
MP | Sn2S3 | data_[Sn8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2718]
_cell_length_b [3.8015]
_cell_length_c [14.4305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sn2S3]
_chemical_formula_sum '[Sn8 S12]'
_cell_volume [508.6328]
_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 0.0315 0.2500 0.3371 1
Sn Sn1 4 0.1597 0.2500 0.9501 1
S S2 4 0.0179 0.2500 0.1051 1
S S3 4 0.1685 0.2500 0.5050 1
S S4 4 0.2197 0.7500 0.2924 1
] | 0.777 | 0.0 | 0.2711 | 0.0 |
MP | InNiAg2F7 | data_[In4Ni4Ag8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5956]
_cell_length_b [10.9371]
_cell_length_c [7.8897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [InNiAg2F7]
_chemical_formula_sum '[In4 Ni4 Ag8 F28]'
_cell_volume [655.4267]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.2500 0.2500 0.2500 1
F F4 16 0.2055 0.1193 0.5694 1
F F5 8 0.0000 0.1004 0.2687 1
F F6 4 0.0000 0.2500 0.8283 1
] | 1.477 | 0.0 | 0.3905 | 0.0 |
MP | NiO | data_[Ni4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.2166]
_cell_length_b [4.2166]
_cell_length_c [4.2166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NiO]
_chemical_formula_sum '[Ni4 O4]'
_cell_volume [74.9710]
_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
O O1 4 0.0000 0.0000 0.5000 1
] | 2.301 | 0.0 | 0.4866 | 0.0 |
MP | Ca13Si10H12(O17F5)2 | data_[Ca39Si30H36O102F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.4412]
_cell_length_b [9.4412]
_cell_length_c [37.1084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca13Si10H12(O17F5)2]
_chemical_formula_sum '[Ca39 Si30 H36 O102 F30]'
_cell_volume [2864.5240]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 18 0.0286 0.2292 0.4284 1
Ca Ca1 18 0.0501 0.2337 0.6536 1
Ca Ca2 3 0.0000 0.0000 0.0000 1
Si Si3 18 0.0326 0.4513 0.5940 1
Si Si4 6 0.0000 0.0000 0.1168 1
Si Si5 6 0.0000 0.0000 0.2684 1
H H6 18 0.0292 0.4044 0.1695 1
H H7 18 0.0653 0.8716 0.1740 1
O O8 18 0.0190 0.5489 0.8467 1
O O9 18 0.0315 0.2840 0.5841 1
O O10 18 0.0579 0.8746 0.9006 1
O O11 18 0.0771 0.2507 0.9696 1
O O12 18 0.0792 0.1868 0.7479 1
O O13 6 0.0000 0.0000 0.1599 1
O O14 6 0.0000 0.0000 0.3119 1
F F15 18 0.0467 0.4380 0.0305 1
F F16 6 0.0000 0.0000 0.3854 1
F F17 6 0.0000 0.0000 0.4563 1
] | 5.062 | 0.016 | 0.6762 | 0.0221 |
MP | Ba3Ta2CdO9 | data_[Ba3Ta2Cd1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9521]
_cell_length_b [5.9521]
_cell_length_c [7.3648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Ta2CdO9]
_chemical_formula_sum '[Ba3 Ta2 Cd1 O9]'
_cell_volume [225.9568]
_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
[
Ba Ba0 2 0.3333 0.6667 0.6650 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.3333 0.6667 0.1677 1
Cd Cd3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1769 0.3538 0.3124 1
O O5 3 0.0000 0.5000 0.0000 1
] | 3.486 | 0.0 | 0.5842 | 0.0 |
MP | NiSb6Ru | data_[Ni4Sb24Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0260]
_cell_length_b [9.2901]
_cell_length_c [9.2636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiSb6Ru]
_chemical_formula_sum '[Ni4 Sb24 Ru4]'
_cell_volume [797.6188]
_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 0.2500 0.2500 0.5000 1
Sb Sb1 8 0.0024 0.3379 0.1595 1
Sb Sb2 8 0.1623 0.3428 0.6607 1
Sb Sb3 4 0.1567 0.0000 0.8204 1
Sb Sb4 4 0.1577 0.0000 0.4961 1
Ru Ru5 4 0.2500 0.2500 0.0000 1
] | 0.068 | 0.0 | 0.0479 | 0.0 |
MP | Na2Li(H2N)3 | data_[Na8Li4H24N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.3609]
_cell_length_b [6.3609]
_cell_length_c [11.2991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [Na2Li(H2N)3]
_chemical_formula_sum '[Na8 Li4 H24 N12]'
_cell_volume [457.1773]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.3620 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.5000 0.5000 0.2500 1
Li Li3 4 0.3537 0.3553 0.0000 1
H H4 8 0.0776 0.3467 0.1351 1
H H5 8 0.1654 0.8325 0.2789 1
H H6 8 0.2475 0.6969 0.0718 1
N N7 8 0.2144 0.2703 0.1572 1
N N8 4 0.2741 0.3421 0.5000 1
] | 2.611 | 0.008 | 0.5156 | 0.0128 |
MP | LiMgPt2 | data_[Li2Mg2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7214]
_cell_length_b [10.9959]
_cell_length_c [15.3879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiMgPt2]
_chemical_formula_sum '[Li2 Mg2 Pt4]'
_cell_volume [1644.8882]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.0000 0.5000 0.5000 1
Pt Pt2 4 0.2474 0.5000 0.5000 1
] | 0.012 | 2.134 | 0.0122 | 0.6773 |
MP | HgCN2O3 | data_[Hg1C1N2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.4710]
_cell_length_b [5.4710]
_cell_length_c [5.3519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [HgCN2O3]
_chemical_formula_sum '[Hg1 C1 N2 O3]'
_cell_volume [138.7305]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0080 1
C C1 1 0.0000 0.0000 0.3949 1
N N2 1 0.0000 0.0000 0.6122 1
N N3 1 0.6667 0.3333 0.9962 1
O O4 3 0.5324 0.0649 0.9962 1
] | 3.321 | 0.614 | 0.5725 | 0.3378 |
MP | B2Mo(PbO2)6 | data_[B8Mo4Pb24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.7332]
_cell_length_b [6.4629]
_cell_length_c [11.9293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [B2Mo(PbO2)6]
_chemical_formula_sum '[B8 Mo4 Pb24 O48]'
_cell_volume [1444.3031]
_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 8 0.2461 0.5000 0.0000 1
Mo Mo1 4 0.0000 0.2666 0.7500 1
Pb Pb2 16 0.1062 0.2388 0.0921 1
Pb Pb3 8 0.2071 0.3032 0.7500 1
O O4 16 0.2172 0.0549 0.0969 1
O O5 8 0.0000 0.4244 0.6262 1
O O6 8 0.0778 0.0981 0.7500 1
O O7 8 0.1487 0.3681 0.2500 1
O O8 8 0.1713 0.5000 0.0000 1
] | 2.445 | 0.0 | 0.5004 | 0.0 |
MP | Li4VFe3O8 | data_[Li8V2Fe6O16]
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 [5.9916]
_cell_length_b [5.9777]
_cell_length_c [8.4826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li4VFe3O8]
_chemical_formula_sum '[Li8 V2 Fe6 O16]'
_cell_volume [303.8105]
_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 0.2516 0.2468 0.7504 1
Li Li1 1 0.0000 0.0000 0.5000 1
Li Li2 1 0.0000 0.5000 0.5000 1
Li Li3 1 0.5000 0.0000 0.0000 1
Li Li4 1 0.5000 0.5000 0.0000 1
V V5 1 0.0000 0.0000 0.0000 1
V V6 1 0.5000 0.5000 0.5000 1
Fe Fe7 4 0.2504 0.2514 0.2502 1
Fe Fe8 1 0.0000 0.5000 0.0000 1
Fe Fe9 1 0.5000 0.0000 0.5000 1
O O10 4 0.2394 0.2329 0.0095 1
O O11 4 0.2659 0.2506 0.4927 1
O O12 2 0.0111 0.0000 0.2388 1
O O13 2 0.0190 0.5000 0.2472 1
O O14 2 0.4845 0.5000 0.2499 1
O O15 2 0.4846 0.0000 0.2605 1
] | 1.282 | 0.039 | 0.362 | 0.0447 |
MP | Gd2(WO4)3 | data_[Gd8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8112]
_cell_length_b [11.6292]
_cell_length_c [11.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd2(WO4)3]
_chemical_formula_sum '[Gd8 W12 O48]'
_cell_volume [986.5556]
_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 0.1793 0.1273 0.5947 1
W W1 8 0.1529 0.3557 0.0479 1
W W2 4 0.0000 0.1181 0.2500 1
O O3 8 0.0130 0.0395 0.3917 1
O O4 8 0.0780 0.2999 0.4622 1
O O5 8 0.1112 0.2130 0.9237 1
O O6 8 0.1397 0.4665 0.9385 1
O O7 8 0.1968 0.2086 0.2799 1
O O8 8 0.2224 0.4268 0.1979 1
] | 3.228 | 0.036 | 0.5657 | 0.042 |
MP | Tl2TeS3 | data_[Tl8Te4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8188]
_cell_length_b [13.3941]
_cell_length_c [6.2388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2TeS3]
_chemical_formula_sum '[Tl8 Te4 S12]'
_cell_volume [736.9278]
_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 8 0.1574 0.0792 0.7357 1
Te Te1 4 0.0735 0.7500 0.7146 1
S S2 8 0.0872 0.1088 0.2181 1
S S3 4 0.0789 0.7500 0.3280 1
] | 1.26 | 0.026 | 0.3586 | 0.0325 |
MP | Co(PO3)4 | data_[Co4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2378]
_cell_length_b [8.4350]
_cell_length_c [9.7021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co(PO3)4]
_chemical_formula_sum '[Co4 P16 O48]'
_cell_volume [904.4839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2500 0.2500 0.0000 1
P P1 8 0.0024 0.2710 0.0359 1
P P2 8 0.1818 0.4827 0.6857 1
O O3 8 0.0051 0.1266 0.3773 1
O O4 8 0.0618 0.4160 0.1547 1
O O5 8 0.0682 0.2545 0.9353 1
O O6 8 0.1320 0.3392 0.5637 1
O O7 8 0.2318 0.4197 0.8440 1
O O8 8 0.2335 0.0832 0.8544 1
] | 0.472 | 0.084 | 0.1974 | 0.0813 |
MP | Li4Ti2V3Co3O16 | data_[Li4Ti2V3Co3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8831]
_cell_length_b [5.8944]
_cell_length_c [9.5861]
_cell_angle_alpha [89.6654]
_cell_angle_beta [89.6070]
_cell_angle_gamma [60.4315]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti2V3Co3O16]
_chemical_formula_sum '[Li4 Ti2 V3 Co3 O16]'
_cell_volume [289.1173]
_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 0.0038 0.0009 0.9935 1
Li Li1 1 0.3328 0.3252 0.8969 1
Li Li2 1 0.6705 0.6671 0.3934 1
Li Li3 1 0.9983 0.0030 0.4945 1
Ti Ti4 1 0.3128 0.3456 0.4988 1
Ti Ti5 1 0.6693 0.6706 0.0007 1
V V6 1 0.6585 0.1713 0.2228 1
V V7 1 0.8053 0.3488 0.7186 1
V V8 1 0.8194 0.8273 0.7194 1
Co Co9 1 0.1724 0.1761 0.2137 1
Co Co10 1 0.1767 0.6569 0.2146 1
Co Co11 1 0.3367 0.8359 0.7104 1
O O12 1 0.0450 0.4780 0.3423 1
O O13 1 0.1478 0.1871 0.5969 1
O O14 1 0.1636 0.6651 0.5900 1
O O15 1 0.3386 0.8250 0.0921 1
O O16 1 0.3551 0.3138 0.1052 1
O O17 1 0.4836 0.4788 0.3386 1
O O18 1 0.4886 0.0395 0.3423 1
O O19 1 0.5317 0.9531 0.8476 1
O O20 1 0.5340 0.4973 0.8389 1
O O21 1 0.6598 0.1739 0.5976 1
O O22 1 0.6924 0.6648 0.6008 1
O O23 1 0.8293 0.3367 0.0925 1
O O24 1 0.8386 0.8260 0.0987 1
O O25 1 0.9619 0.5186 0.8399 1
O O26 1 0.9816 0.0008 0.8041 1
O O27 1 0.9918 0.0128 0.3034 1
] | 1.355 | 0.107 | 0.373 | 0.0978 |
MP | Li4GeS4 | data_[Li16Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.4412]
_cell_length_b [6.4586]
_cell_length_c [7.8686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li4GeS4]
_chemical_formula_sum '[Li16 Ge4 S16]'
_cell_volume [683.0787]
_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 0.0672 0.3504 0.2471 1
Li Li1 4 0.1561 0.6690 0.0036 1
Li Li2 4 0.1581 0.6459 0.5070 1
Li Li3 4 0.2022 0.9872 0.2893 1
Ge Ge4 4 0.0899 0.1507 0.7503 1
S S5 4 0.0673 0.7334 0.2556 1
S S6 4 0.0932 0.8075 0.7516 1
S S7 4 0.1691 0.2720 0.5167 1
S S8 4 0.1724 0.2844 0.9757 1
] | 2.509 | 0.026 | 0.5064 | 0.0325 |
MP | CuBr | data_[Cu8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.9316]
_cell_length_b [6.9316]
_cell_length_c [6.9316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CuBr]
_chemical_formula_sum '[Cu8 Br8]'
_cell_volume [333.0477]
_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 0.1288 0.6288 0.8712 1
Br Br1 8 0.1549 0.1549 0.1549 1
] | 0.17 | 0.061 | 0.096 | 0.0635 |
MP | Li(MoO2)2 | data_[Li4Mo8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.3429]
_cell_length_b [6.4012]
_cell_length_c [8.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li(MoO2)2]
_chemical_formula_sum '[Li4 Mo8 O16]'
_cell_volume [362.6289]
_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 0.2500 0.6195 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.2500 0.2500 0.2500 1
O O3 8 0.0000 0.0282 0.2425 1
O O4 8 0.2313 0.2500 0.0180 1
] | 1.416 | 0.019 | 0.3819 | 0.0254 |
MP | DyCrS3 | data_[Dy8Cr8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [12.9915]
_cell_length_b [16.2042]
_cell_length_c [3.7012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [DyCrS3]
_chemical_formula_sum '[Dy8 Cr8 S24]'
_cell_volume [779.1695]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1705 0.6537 0.0000 1
Dy Dy1 4 0.2416 0.3943 0.0000 1
Cr Cr2 4 0.0215 0.1836 0.0000 1
Cr Cr3 2 0.0000 0.0000 0.5000 1
Cr Cr4 2 0.0000 0.5000 0.5000 1
S S5 4 0.0271 0.4048 0.0000 1
S S6 4 0.0843 0.7632 0.5000 1
S S7 4 0.0867 0.9312 0.0000 1
S S8 4 0.1092 0.1160 0.5000 1
S S9 4 0.1845 0.5285 0.5000 1
S S10 4 0.1966 0.2859 0.5000 1
] | 0.228 | 0.116 | 0.119 | 0.104 |
MP | CaCeC2O6F | data_[Ca12Ce12C24O72F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5603]
_cell_length_b [7.2361]
_cell_length_c [18.8639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaCeC2O6F]
_chemical_formula_sum '[Ca12 Ce12 C24 O72 F12]'
_cell_volume [1671.4644]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0930 0.2511 0.9998 1
Ca Ca1 4 0.2500 0.2500 0.5000 1
Ce Ce2 8 0.1698 0.2440 0.2497 1
Ce Ce3 4 0.0000 0.2420 0.7500 1
C C4 8 0.0247 0.1052 0.3854 1
C C5 8 0.0992 0.3989 0.6137 1
C C6 8 0.2081 0.4595 0.8817 1
O O7 8 0.0110 0.3149 0.6209 1
O O8 8 0.0557 0.0553 0.3270 1
O O9 8 0.0656 0.8021 0.6202 1
O O10 8 0.0816 0.0663 0.4503 1
O O11 8 0.1133 0.4273 0.5480 1
O O12 8 0.1699 0.4522 0.6707 1
O O13 8 0.1886 0.3618 0.8227 1
O O14 8 0.2043 0.6388 0.8778 1
O O15 8 0.2321 0.6161 0.4457 1
F F16 8 0.1589 0.0849 0.7261 1
F F17 4 0.0000 0.4148 0.2500 1
] | 0.252 | 0.013 | 0.1279 | 0.0188 |
MP | Zn4P6SN12 | data_[Zn8P12S2N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.2472]
_cell_length_b [8.2472]
_cell_length_c [8.2472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Zn4P6SN12]
_chemical_formula_sum '[Zn8 P12 S2 N24]'
_cell_volume [560.9490]
_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
[
Zn Zn0 8 0.1660 0.8340 0.1660 1
P P1 12 0.0000 0.2500 0.5000 1
S S2 2 0.0000 0.0000 0.0000 1
N N3 24 0.0890 0.3595 0.3595 1
] | 4.093 | 0.0 | 0.6234 | 0.0 |
MP | Ni3B7IO13 | data_[Ni24B56I8O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43c]
_cell_length_a [12.1577]
_cell_length_b [12.1577]
_cell_length_c [12.1577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [219]
_chemical_formula_structural [Ni3B7IO13]
_chemical_formula_sum '[Ni24 B56 I8 O104]'
_cell_volume [1797.0097]
_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
[
Ni Ni0 24 0.0000 0.2500 0.2500 1
B B1 32 0.0803 0.0803 0.9197 1
B B2 24 0.0000 0.0000 0.2500 1
I I3 8 0.2500 0.2500 0.2500 1
O O4 96 0.0188 0.0975 0.3198 1
O O5 8 0.0000 0.0000 0.0000 1
] | 2.423 | 0.0 | 0.4984 | 0.0 |
MP | K2WO4 | data_[K8W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6100]
_cell_length_b [6.2905]
_cell_length_c [7.6978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2WO4]
_chemical_formula_sum '[K8 W4 O16]'
_cell_volume [548.0062]
_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 0.0071 0.5000 0.2329 1
K K1 4 0.1562 0.0000 0.7483 1
W W2 4 0.1761 0.0000 0.2289 1
O O3 8 0.1428 0.2364 0.0777 1
O O4 4 0.0883 0.0000 0.3637 1
O O5 4 0.1658 0.5000 0.6122 1
] | 4.386 | 0.0 | 0.6405 | 0.0 |
MP | Rb3Ge4Au | data_[Rb6Ge8Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.9991]
_cell_length_b [12.7209]
_cell_length_c [6.2293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Rb3Ge4Au]
_chemical_formula_sum '[Rb6 Ge8 Au2]'
_cell_volume [554.6260]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2359 0.1665 1
Rb Rb1 2 0.0000 0.0000 0.5758 1
Ge Ge2 4 0.0000 0.3907 0.6704 1
Ge Ge3 4 0.1978 0.5000 0.9402 1
Au Au4 2 0.0000 0.5000 0.3069 1
] | 0.912 | 0.0 | 0.2984 | 0.0 |
MP | KPr(SO4)2 | data_[K2Pr2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5017]
_cell_length_b [7.0633]
_cell_length_c [8.6316]
_cell_angle_alpha [85.8250]
_cell_angle_beta [88.6286]
_cell_angle_gamma [88.3921]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KPr(SO4)2]
_chemical_formula_sum '[K2 Pr2 S4 O16]'
_cell_volume [334.3228]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2474 0.6528 0.3132 1
Pr Pr1 2 0.1880 0.8188 0.7943 1
S S2 2 0.2573 0.1732 0.4302 1
S S3 2 0.2791 0.2993 0.9535 1
O O4 2 0.0385 0.3060 0.4228 1
O O5 2 0.1295 0.1374 0.9100 1
O O6 2 0.1599 0.3722 0.0948 1
O O7 2 0.2233 0.0381 0.3074 1
O O8 2 0.2717 0.0773 0.5874 1
O O9 2 0.2883 0.4493 0.8245 1
O O10 2 0.4681 0.7719 0.0121 1
O O11 2 0.4818 0.2838 0.3944 1
] | 5.578 | 0.0 | 0.7006 | 0.0 |
MP | Tl2Sn2S5 | data_[Tl8Sn8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3464]
_cell_length_b [7.9757]
_cell_length_c [11.6327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Sn2S5]
_chemical_formula_sum '[Tl8 Sn8 S20]'
_cell_volume [999.2549]
_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 8 0.2177 0.3213 0.8172 1
Sn Sn1 8 0.0946 0.1545 0.4420 1
S S2 8 0.0117 0.1368 0.6146 1
S S3 8 0.1961 0.4452 0.5378 1
S S4 4 0.0000 0.3149 0.2500 1
] | 1.406 | 0.0 | 0.3804 | 0.0 |
MP | Bi12RuO20 | data_[Bi24Ru2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [10.3319]
_cell_length_b [10.3319]
_cell_length_c [10.3319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Bi12RuO20]
_chemical_formula_sum '[Bi24 Ru2 O40]'
_cell_volume [1102.9183]
_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
[
Bi Bi0 24 0.0158 0.8225 0.6801 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
O O2 24 0.0101 0.3686 0.7501 1
O O3 8 0.1063 0.1063 0.8937 1
O O4 8 0.1924 0.8076 0.8076 1
] | 0.728 | 0.054 | 0.2605 | 0.0577 |
MP | Ce2(SO6)3 | data_[Ce8S12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.0217]
_cell_length_b [7.0551]
_cell_length_c [15.7155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce2(SO6)3]
_chemical_formula_sum '[Ce8 S12 O72]'
_cell_volume [1662.2227]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.0811 0.0236 0.5793 1
S S1 8 0.1944 0.4733 0.0805 1
S S2 4 0.0000 0.2675 0.2500 1
O O3 8 0.0181 0.2024 0.8510 1
O O4 8 0.0452 0.0957 0.4519 1
O O5 8 0.0463 0.3999 0.3117 1
O O6 8 0.0662 0.1446 0.2095 1
O O7 8 0.1415 0.3558 0.5914 1
O O8 8 0.1431 0.3115 0.0474 1
O O9 8 0.2260 0.4946 0.4085 1
O O10 8 0.2305 0.0580 0.8603 1
O O11 8 0.2396 0.0405 0.5137 1
] | 0.084 | 0.714 | 0.0563 | 0.3713 |
MP | TeC4(BrF3)2 | data_[Te4C16Br8F24]
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
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3638]
_cell_length_b [11.0601]
_cell_length_c [11.3213]
_cell_angle_alpha [62.6252]
_cell_angle_beta [87.8627]
_cell_angle_gamma [88.6499]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeC4(BrF3)2]
_chemical_formula_sum '[Te4 C16 Br8 F24]'
_cell_volume [1040.4468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0823 0.8891 0.3689 1
Te Te1 2 0.2150 0.3301 0.2082 1
C C2 2 0.0036 0.2329 0.7146 1
C C3 2 0.1376 0.2202 0.7567 1
C C4 2 0.2956 0.8734 0.2981 1
C C5 2 0.3340 0.8832 0.1787 1
C C6 2 0.3458 0.4732 0.3609 1
C C7 2 0.3601 0.4505 0.2546 1
C C8 2 0.3893 0.2438 0.1429 1
C C9 2 0.4844 0.7978 0.7988 1
Br Br10 2 0.0311 0.1259 0.1378 1
Br Br11 2 0.1353 0.6618 0.5901 1
Br Br12 2 0.2051 0.5312 0.9669 1
Br Br13 2 0.2354 0.1025 0.4631 1
F F14 2 0.0799 0.6652 0.2857 1
F F15 2 0.1949 0.3015 0.7986 1
F F16 2 0.2281 0.1242 0.7613 1
F F17 2 0.2438 0.9030 0.0839 1
F F18 2 0.2487 0.4139 0.4584 1
F F19 2 0.3657 0.2318 0.0318 1
F F20 2 0.3824 0.8528 0.8438 1
F F21 2 0.3992 0.8525 0.3861 1
F F22 2 0.4282 0.5579 0.3810 1
F F23 2 0.4467 0.7903 0.6909 1
F F24 2 0.4647 0.5167 0.1631 1
F F25 2 0.4685 0.8732 0.1423 1
] | 2.592 | 0.46 | 0.5139 | 0.2799 |
MP | H12Pd(N5O4)2 | data_[H12Pd1N10O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
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 [7.0690]
_cell_length_b [7.5642]
_cell_length_c [7.5663]
_cell_angle_alpha [97.0305]
_cell_angle_beta [117.6581]
_cell_angle_gamma [109.7155]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12Pd(N5O4)2]
_chemical_formula_sum '[H12 Pd1 N10 O8]'
_cell_volume [317.8996]
_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
[
H H0 2 0.0250 0.2715 0.2723 1
H H1 2 0.0789 0.2319 0.7900 1
H H2 2 0.1711 0.7923 0.2294 1
H H3 2 0.1771 0.9699 0.3843 1
H H4 2 0.2188 0.9370 0.8153 1
H H5 2 0.2213 0.7930 0.9625 1
Pd Pd6 1 0.0000 0.0000 0.0000 1
N N7 2 0.0773 0.8690 0.2332 1
N N8 2 0.1173 0.8468 0.8607 1
N N9 2 0.3171 0.3699 0.6220 1
N N10 2 0.3709 0.5723 0.6817 1
N N11 2 0.4963 0.3256 0.7413 1
O O12 2 0.2544 0.6202 0.5297 1
O O13 2 0.2902 0.5511 0.1321 1
O O14 2 0.4295 0.1389 0.7017 1
O O15 2 0.4960 0.3156 0.1314 1
] | 2.406 | 0.393 | 0.4968 | 0.2517 |
MP | NaAgH16C4S4(NO5)2 | data_[Na4Ag4H64C16S16N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [11.3236]
_cell_length_b [14.2215]
_cell_length_c [11.2523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [NaAgH16C4S4(NO5)2]
_chemical_formula_sum '[Na4 Ag4 H64 C16 S16 N8 O40]'
_cell_volume [1812.0461]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2500 0.0000 0.7239 1
Ag Ag1 4 0.2354 0.7500 0.7500 1
H H2 8 0.0544 0.1369 0.7070 1
H H3 8 0.0629 0.1342 0.3274 1
H H4 8 0.0915 0.1239 0.8423 1
H H5 8 0.1040 0.0761 0.4639 1
H H6 8 0.1230 0.2018 0.4494 1
H H7 8 0.1345 0.5456 0.3711 1
H H8 8 0.1471 0.6693 0.3370 1
H H9 8 0.2406 0.1125 0.0741 1
C C10 8 0.0691 0.1410 0.4243 1
C C11 8 0.1653 0.6144 0.4028 1
S S12 8 0.0764 0.6590 0.9808 1
S S13 8 0.0839 0.6414 0.5340 1
N N14 8 0.1269 0.7449 0.5774 1
O O15 8 0.0420 0.1394 0.0026 1
O O16 8 0.0680 0.6661 0.1105 1
O O17 8 0.1203 0.5763 0.6267 1
O O18 8 0.1217 0.1234 0.7601 1
O O19 8 0.1505 0.5829 0.9360 1
] | 4.119 | 0.27 | 0.625 | 0.1938 |
MP | LiV2F7 | data_[Li4V8F28]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7187]
_cell_length_b [7.4588]
_cell_length_c [5.4028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiV2F7]
_chemical_formula_sum '[Li4 V8 F28]'
_cell_volume [472.2453]
_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 0.1502 0.7500 0.8845 1
V V1 8 0.1257 0.5224 0.3750 1
F F2 8 0.0421 0.5241 0.7043 1
F F3 8 0.2278 0.5480 0.0588 1
F F4 4 0.0660 0.7500 0.1898 1
F F5 4 0.1259 0.2500 0.3261 1
F F6 4 0.1842 0.7500 0.5351 1
] | 2.687 | 0.091 | 0.5223 | 0.0864 |
MP | Na3AsS3 | data_[Na12As4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.6341]
_cell_length_b [8.6341]
_cell_length_c [8.6341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na3AsS3]
_chemical_formula_sum '[Na12 As4 S12]'
_cell_volume [643.6611]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0816 0.9184 0.4184 1
Na Na1 4 0.1823 0.6823 0.8177 1
Na Na2 4 0.1898 0.3102 0.6898 1
As As3 4 0.0278 0.0278 0.0278 1
S S4 12 0.0013 0.7761 0.1055 1
] | 2.522 | 0.0 | 0.5076 | 0.0 |
MP | BeCl2 | data_[Be32Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.1658]
_cell_length_b [11.1658]
_cell_length_c [18.1415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [BeCl2]
_chemical_formula_sum '[Be32 Cl64]'
_cell_volume [2261.7837]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 32 0.0765 0.1251 0.4362 1
Cl Cl1 32 0.0479 0.2068 0.0003 1
Cl Cl2 16 0.0000 0.0000 0.1308 1
Cl Cl3 16 0.1663 0.2500 0.3750 1
] | 6.514 | 0.0 | 0.7399 | 0.0 |
MP | Dy(ClO4)3 | data_[Dy2Cl6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.2871]
_cell_length_b [9.2871]
_cell_length_c [5.7333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Dy(ClO4)3]
_chemical_formula_sum '[Dy2 Cl6 O24]'
_cell_volume [428.2524]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.3333 0.6667 0.7500 1
Cl Cl1 6 0.0907 0.7082 0.2500 1
O O2 12 0.1972 0.7420 0.0437 1
O O3 6 0.0199 0.8124 0.2500 1
O O4 6 0.0345 0.4697 0.7500 1
] | 4.991 | 0.017 | 0.6727 | 0.0232 |
MP | SiO2 | data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.9621]
_cell_length_b [14.1509]
_cell_length_c [14.1215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1990.7426]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1557 0.2639 0.1402 1
Si Si1 16 0.1573 0.1083 0.5183 1
O O2 16 0.1808 0.1683 0.0787 1
O O3 16 0.2473 0.1516 0.6037 1
O O4 8 0.0000 0.1120 0.5499 1
O O5 8 0.0000 0.2984 0.1300 1
O O6 8 0.1905 0.2400 0.2500 1
O O7 8 0.2037 0.0000 0.0000 1
] | 5.682 | 0.021 | 0.7053 | 0.0275 |
MP | Li2Cu3(P2O7)2 | data_[Li4Cu6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2413]
_cell_length_b [8.0429]
_cell_length_c [9.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Cu3(P2O7)2]
_chemical_formula_sum '[Li4 Cu6 P8 O28]'
_cell_volume [515.6756]
_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 0.2979 0.0890 0.3731 1
Cu Cu1 4 0.1920 0.1223 0.0201 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1082 0.7126 0.3017 1
P P4 4 0.4062 0.0383 0.7832 1
O O5 4 0.0093 0.2134 0.3692 1
O O6 4 0.0154 0.5894 0.3847 1
O O7 4 0.1422 0.6170 0.8768 1
O O8 4 0.3029 0.0964 0.6225 1
O O9 4 0.3172 0.6421 0.3096 1
O O10 4 0.3751 0.1584 0.9029 1
O O11 4 0.3802 0.0034 0.1950 1
] | 0.173 | 0.037 | 0.0972 | 0.0429 |
MP | V4OF11 | data_[V4O1F11]
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 [P2]
_cell_length_a [5.4812]
_cell_length_b [5.2721]
_cell_length_c [7.4650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [V4OF11]
_chemical_formula_sum '[V4 O1 F11]'
_cell_volume [215.3675]
_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
[
V V0 2 0.0002 0.5065 0.2624 1
V V1 2 0.4999 0.0005 0.7506 1
O O2 1 0.0000 0.5714 0.5000 1
F F3 2 0.1964 0.1946 0.7027 1
F F4 2 0.1971 0.8036 0.1984 1
F F5 2 0.2996 0.6987 0.8022 1
F F6 2 0.3016 0.3031 0.2986 1
F F7 1 0.0000 0.4141 0.0000 1
F F8 1 0.5000 0.1116 0.0000 1
F F9 1 0.5000 0.8891 0.5000 1
] | 0.963 | 0.014 | 0.3081 | 0.0199 |
MP | Sr6Cu3N5 | data_[Sr12Cu6N10]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2mc]
_cell_length_a [8.6948]
_cell_length_b [8.6948]
_cell_length_c [7.3636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [105]
_chemical_formula_structural [Sr6Cu3N5]
_chemical_formula_sum '[Sr12 Cu6 N10]'
_cell_volume [556.6849]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2669 0.3028 0.7110 1
Sr Sr1 2 0.0000 0.0000 0.0031 1
Sr Sr2 2 0.0000 0.5000 0.0220 1
Cu Cu3 4 0.0000 0.3592 0.4338 1
Cu Cu4 2 0.5000 0.5000 0.4721 1
N N5 4 0.0000 0.2192 0.2409 1
N N6 4 0.2870 0.5000 0.9838 1
N N7 2 0.0000 0.5000 0.6318 1
] | 0.477 | 0.0 | 0.1988 | 0.0 |
MP | KIBr2O | data_[K4I4Br8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [11.8595]
_cell_length_b [5.1785]
_cell_length_c [12.8870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KIBr2O]
_chemical_formula_sum '[K4 I4 Br8 O4]'
_cell_volume [789.2443]
_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 2 0.1676 0.5000 0.2951 1
K K1 2 0.3256 0.0000 0.7568 1
I I2 1 0.0000 0.0000 0.0000 1
I I3 1 0.0000 0.0000 0.5000 1
I I4 1 0.5000 0.5000 0.0000 1
I I5 1 0.5000 0.5000 0.5000 1
Br Br6 2 0.0408 0.0000 0.7132 1
Br Br7 2 0.2269 0.0000 0.1027 1
Br Br8 2 0.2907 0.5000 0.5742 1
Br Br9 2 0.4811 0.5000 0.2089 1
O O10 2 0.2363 0.0000 0.2394 1
O O11 2 0.3001 0.5000 0.7749 1
] | 0.453 | 0.334 | 0.1921 | 0.2251 |
MP | ZrZnF6 | data_[Zr4Zn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1750]
_cell_length_b [8.1750]
_cell_length_c [8.1750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrZnF6]
_chemical_formula_sum '[Zr4 Zn4 F24]'
_cell_volume [546.3408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.0000 0.0000 0.5000 1
F F2 24 0.0000 0.0000 0.2494 1
] | 6.095 | 0.021 | 0.7231 | 0.0275 |
MP | K2ZnCl4 | data_[K96Zn48Cl192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.8376]
_cell_length_b [25.2300]
_cell_length_c [27.2989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K2ZnCl4]
_chemical_formula_sum '[K96 Zn48 Cl192]'
_cell_volume [10219.3916]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1119 0.2185 0.1698 1
K K1 4 0.1125 0.2827 0.3317 1
K K2 4 0.1129 0.2817 0.6656 1
K K3 4 0.1138 0.4118 0.7897 1
K K4 4 0.1142 0.0802 0.2906 1
K K5 4 0.1282 0.2161 0.8351 1
K K6 4 0.1318 0.0817 0.9573 1
K K7 4 0.1329 0.4129 0.1199 1
K K8 4 0.1414 0.0779 0.6192 1
K K9 4 0.1506 0.2187 0.4996 1
K K10 4 0.1531 0.2814 0.0015 1
K K11 4 0.1598 0.4146 0.4567 1
K K12 4 0.3566 0.1650 0.7088 1
K K13 4 0.3605 0.4680 0.3301 1
K K14 4 0.3679 0.0313 0.8323 1
K K15 4 0.3690 0.4700 0.6652 1
K K16 4 0.3696 0.3329 0.2102 1
K K17 4 0.3733 0.0349 0.1663 1
K K18 4 0.3815 0.1599 0.0425 1
K K19 4 0.3835 0.1717 0.3797 1
K K20 4 0.3950 0.3394 0.8806 1
K K21 4 0.3986 0.4672 0.9993 1
K K22 4 0.4068 0.0291 0.4977 1
K K23 4 0.4091 0.3315 0.5437 1
Zn Zn24 4 0.1202 0.4169 0.2582 1
Zn Zn25 4 0.1226 0.0825 0.7595 1
Zn Zn26 4 0.1294 0.4127 0.9266 1
Zn Zn27 4 0.1317 0.0814 0.4288 1
Zn Zn28 4 0.1401 0.0844 0.0961 1
Zn Zn29 4 0.1480 0.4168 0.5945 1
Zn Zn30 4 0.3690 0.1687 0.2417 1
Zn Zn31 4 0.3705 0.3353 0.7396 1
Zn Zn32 4 0.3762 0.1624 0.5711 1
Zn Zn33 4 0.3818 0.3316 0.0716 1
Zn Zn34 4 0.3912 0.3322 0.4034 1
Zn Zn35 4 0.3946 0.1664 0.9052 1
Cl Cl36 4 0.0015 0.3035 0.7790 1
Cl Cl37 4 0.0031 0.1898 0.2783 1
Cl Cl38 4 0.0038 0.0468 0.3906 1
Cl Cl39 4 0.0069 0.0476 0.0719 1
Cl Cl40 4 0.0070 0.4432 0.5721 1
Cl Cl41 4 0.0118 0.0223 0.7441 1
Cl Cl42 4 0.0156 0.4814 0.2453 1
Cl Cl43 4 0.0774 0.3397 0.2199 1
Cl Cl44 4 0.0897 0.4013 0.0059 1
Cl Cl45 4 0.0898 0.0968 0.5072 1
Cl Cl46 4 0.0926 0.1611 0.7205 1
Cl Cl47 4 0.1469 0.1652 0.0574 1
Cl Cl48 4 0.1559 0.4066 0.3383 1
Cl Cl49 4 0.1579 0.0904 0.8397 1
Cl Cl50 4 0.1608 0.1578 0.3865 1
Cl Cl51 4 0.1633 0.0934 0.1767 1
Cl Cl52 4 0.1648 0.4044 0.6758 1
Cl Cl53 4 0.1703 0.3353 0.8878 1
Cl Cl54 4 0.1836 0.3397 0.5537 1
Cl Cl55 4 0.2416 0.4734 0.9159 1
Cl Cl56 4 0.2438 0.4823 0.5685 1
Cl Cl57 4 0.2444 0.0212 0.4200 1
Cl Cl58 4 0.2464 0.1928 0.6088 1
Cl Cl59 4 0.2523 0.3029 0.1112 1
Cl Cl60 4 0.2530 0.0336 0.0630 1
Cl Cl61 4 0.2531 0.4403 0.2197 1
Cl Cl62 4 0.2537 0.0530 0.7222 1
Cl Cl63 4 0.2549 0.2959 0.4218 1
Cl Cl64 4 0.2558 0.1879 0.9362 1
Cl Cl65 4 0.2622 0.2319 0.2559 1
Cl Cl66 4 0.2628 0.2726 0.7519 1
Cl Cl67 4 0.3332 0.4126 0.7796 1
Cl Cl68 4 0.3332 0.0910 0.2805 1
Cl Cl69 4 0.3387 0.1503 0.4917 1
Cl Cl70 4 0.3389 0.3476 0.9932 1
Cl Cl71 4 0.4019 0.1578 0.8230 1
Cl Cl72 4 0.4024 0.4108 0.4471 1
Cl Cl73 4 0.4041 0.1602 0.1614 1
Cl Cl74 4 0.4099 0.0848 0.6114 1
Cl Cl75 4 0.4103 0.3453 0.6600 1
Cl Cl76 4 0.4200 0.3462 0.3236 1
Cl Cl77 4 0.4227 0.4066 0.1135 1
Cl Cl78 4 0.4368 0.0881 0.9423 1
Cl Cl79 4 0.4886 0.2673 0.0775 1
Cl Cl80 4 0.4904 0.2207 0.5844 1
Cl Cl81 4 0.4916 0.2319 0.9297 1
Cl Cl82 4 0.4981 0.2759 0.4350 1
Cl Cl83 4 0.5000 0.0592 0.3870 1
] | 4.513 | 0.0 | 0.6476 | 0.0 |
MP | CeVO4 | data_[Ce4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9620]
_cell_length_b [7.3525]
_cell_length_c [6.8168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeVO4]
_chemical_formula_sum '[Ce4 V4 O16]'
_cell_volume [312.5823]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.1886 0.1589 0.3324 1
V V1 4 0.2967 0.6944 0.2003 1
O O2 4 0.0270 0.6907 0.5325 1
O O3 4 0.1843 0.0020 0.7385 1
O O4 4 0.3211 0.6315 0.9336 1
O O5 4 0.3956 0.2015 0.1602 1
] | 0.325 | 0.133 | 0.1531 | 0.1153 |
MP | SiO2 | data_[Si4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9464]
_cell_length_b [5.6590]
_cell_length_c [5.3894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si4 O8]'
_cell_volume [142.9614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.0129 0.5000 0.0285 1
Si Si1 1 0.5296 0.0000 0.5120 1
Si Si2 1 0.5440 0.5000 0.5393 1
Si Si3 1 0.9580 0.0000 0.2249 1
O O4 2 0.4558 0.2450 0.6421 1
O O5 2 0.8595 0.2624 0.1015 1
O O6 1 0.2900 0.0000 0.2249 1
O O7 1 0.3569 0.5000 0.2160 1
O O8 1 0.8492 0.0000 0.4854 1
O O9 1 0.9009 0.5000 0.6988 1
] | 4.114 | 0.303 | 0.6247 | 0.2102 |
MP | CsSb | data_[Cs8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5591]
_cell_length_b [7.7866]
_cell_length_c [13.4954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsSb]
_chemical_formula_sum '[Cs8 Sb8]'
_cell_volume [794.3318]
_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
[
Cs Cs0 4 0.0928 0.6054 0.4166 1
Cs Cs1 4 0.1741 0.8365 0.7832 1
Sb Sb2 4 0.0893 0.0660 0.5305 1
Sb Sb3 4 0.1760 0.6760 0.1130 1
] | 0.556 | 0.0 | 0.2197 | 0.0 |
MP | Al2S3 | data_[Al8S12]
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
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.3676]
_cell_length_b [6.5054]
_cell_length_c [7.0597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Al2S3]
_chemical_formula_sum '[Al8 S12]'
_cell_volume [445.5089]
_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
[
Al Al0 4 0.0838 0.0987 0.5028 1
Al Al1 4 0.2424 0.4321 0.9884 1
S S2 4 0.0447 0.4141 0.3746 1
S S3 4 0.2083 0.0872 0.8860 1
S S4 4 0.3793 0.4222 0.3733 1
] | 3.043 | 0.0 | 0.5516 | 0.0 |
MP | Ba6Er2Ga4O15 | data_[Ba12Er4Ga8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.0324]
_cell_length_b [6.0248]
_cell_length_c [18.6305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Er2Ga4O15]
_chemical_formula_sum '[Ba12 Er4 Ga8 O30]'
_cell_volume [901.3585]
_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 0.0266 0.2519 0.0895 1
Ba Ba1 4 0.4989 0.2450 0.4214 1
Ba Ba2 2 0.0000 0.2755 0.7500 1
Ba Ba3 2 0.5000 0.3295 0.7500 1
Er Er4 4 0.2475 0.2534 0.9103 1
Ga Ga5 4 0.2300 0.2266 0.2670 1
Ga Ga6 4 0.2459 0.2519 0.5579 1
O O7 4 0.0456 0.2373 0.6076 1
O O8 4 0.2342 0.4909 0.0004 1
O O9 4 0.2345 0.0090 0.4927 1
O O10 4 0.2487 0.4539 0.3367 1
O O11 4 0.2747 0.0428 0.8113 1
O O12 4 0.3125 0.3286 0.1829 1
O O13 4 0.4687 0.2450 0.5906 1
O O14 2 0.0000 0.2007 0.2500 1
] | 3.744 | 0.0 | 0.6016 | 0.0 |
MP | Na2GeH12S2O7 | data_[Na16Ge8H96S16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.8079]
_cell_length_b [13.9337]
_cell_length_c [14.1324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2GeH12S2O7]
_chemical_formula_sum '[Na16 Ge8 H96 S16 O56]'
_cell_volume [2128.2526]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0008 0.0136 0.8766 1
Na Na1 4 0.0000 0.4483 0.7500 1
Na Na2 4 0.0000 0.5000 0.0000 1
Ge Ge3 8 0.1884 0.3520 0.3558 1
H H4 8 0.0328 0.3687 0.1576 1
H H5 8 0.0495 0.3199 0.5723 1
H H6 8 0.0545 0.1646 0.4763 1
H H7 8 0.0703 0.1524 0.2426 1
H H8 8 0.0735 0.1701 0.7432 1
H H9 8 0.0899 0.1530 0.0120 1
H H10 8 0.0954 0.3195 0.9181 1
H H11 8 0.2252 0.4533 0.6570 1
H H12 8 0.2287 0.3568 0.7189 1
H H13 8 0.2378 0.0080 0.4878 1
H H14 8 0.2414 0.0088 0.3193 1
H H15 8 0.2463 0.4088 0.0658 1
S S16 8 0.2123 0.2925 0.2141 1
S S17 8 0.2243 0.2633 0.4797 1
O O18 8 0.0116 0.1162 0.0139 1
O O19 8 0.0208 0.3567 0.9013 1
O O20 8 0.0356 0.4110 0.3631 1
O O21 8 0.2093 0.4265 0.7212 1
O O22 8 0.2211 0.0360 0.8725 1
O O23 8 0.2437 0.4786 0.0559 1
O O24 4 0.0000 0.1080 0.2500 1
O O25 4 0.0000 0.1286 0.7500 1
] | 3.413 | 0.009 | 0.5791 | 0.014 |
MP | Rb3TbCl6 | data_[Rb24Tb8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.2079]
_cell_length_b [8.0201]
_cell_length_c [13.0294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3TbCl6]
_chemical_formula_sum '[Rb24 Tb8 Cl48]'
_cell_volume [2701.7221]
_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
[
Rb Rb0 8 0.0496 0.2530 0.9332 1
Rb Rb1 8 0.1538 0.3121 0.6441 1
Rb Rb2 8 0.1618 0.1872 0.2996 1
Tb Tb3 4 0.0000 0.2170 0.2500 1
Tb Tb4 4 0.2500 0.2500 0.0000 1
Cl Cl5 8 0.0581 0.2250 0.4353 1
Cl Cl6 8 0.0589 0.4454 0.1789 1
Cl Cl7 8 0.0591 0.0284 0.6964 1
Cl Cl8 8 0.1724 0.4502 0.9187 1
Cl Cl9 8 0.1768 0.0395 0.0344 1
Cl Cl10 8 0.2496 0.3908 0.1864 1
] | 4.984 | 0.0 | 0.6723 | 0.0 |
MP | Li4CuSi2O7 | data_[Li8Cu2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.6061]
_cell_length_b [4.5093]
_cell_length_c [6.7884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4CuSi2O7]
_chemical_formula_sum '[Li8 Cu2 Si4 O14]'
_cell_volume [289.4748]
_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 0.1465 0.9862 0.9349 1
Li Li1 4 0.2117 0.4920 0.6447 1
Si Si2 4 0.0756 0.5099 0.2102 1
Cu Cu3 2 0.0000 0.9981 0.5000 1
O O4 4 0.0497 0.7181 0.7250 1
O O5 4 0.1296 0.2674 0.3873 1
O O6 4 0.2047 0.7052 0.1552 1
O O7 2 0.0000 0.3175 0.0000 1
] | 0.683 | 0.038 | 0.2504 | 0.0438 |
MP | BaZn2Si2O7 | data_[Ba4Zn8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.1669]
_cell_length_b [7.7511]
_cell_length_c [6.8248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaZn2Si2O7]
_chemical_formula_sum '[Ba4 Zn8 Si8 O28]'
_cell_volume [696.5223]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2602 0.6228 1
Zn Zn1 8 0.2262 0.4992 0.3764 1
Si Si2 8 0.1164 0.2006 0.1216 1
O O3 8 0.1253 0.3163 0.3187 1
O O4 8 0.1306 0.3069 0.9181 1
O O5 8 0.1953 0.0331 0.1259 1
O O6 4 0.0000 0.1068 0.1199 1
] | 3.249 | 0.004 | 0.5673 | 0.0073 |
MP | Sr4SiP4 | data_[Sr32Si8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [12.4900]
_cell_length_b [12.4900]
_cell_length_c [12.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Sr4SiP4]
_chemical_formula_sum '[Sr32 Si8 P32]'
_cell_volume [1948.4534]
_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 24 0.0946 0.1328 0.3546 1
Sr Sr1 8 0.1456 0.1456 0.8544 1
Si Si2 6 0.0000 0.5000 0.2500 1
Si Si3 2 0.0000 0.0000 0.0000 1
P P4 24 0.1043 0.3860 0.3494 1
P P5 8 0.1056 0.1056 0.1056 1
] | 1.324 | 0.0 | 0.3683 | 0.0 |
MP | CsCaI3 | data_[Cs4Ca4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8021]
_cell_length_b [4.7639]
_cell_length_c [18.1188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsCaI3]
_chemical_formula_sum '[Cs4 Ca4 I12]'
_cell_volume [932.3986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0715 0.7500 0.6752 1
Ca Ca1 4 0.1626 0.2500 0.9441 1
I I2 4 0.0241 0.2500 0.1005 1
I I3 4 0.1708 0.2500 0.5034 1
I I4 4 0.2147 0.7500 0.2915 1
] | 3.833 | 0.0 | 0.6073 | 0.0 |
MP | Sr4GeP4 | data_[Sr32Ge8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [12.5765]
_cell_length_b [12.5765]
_cell_length_c [12.5765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Sr4GeP4]
_chemical_formula_sum '[Sr32 Ge8 P32]'
_cell_volume [1989.2209]
_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 24 0.0958 0.1326 0.6448 1
Sr Sr1 8 0.1451 0.1451 0.1451 1
Ge Ge2 6 0.0000 0.5000 0.2500 1
Ge Ge3 2 0.0000 0.0000 0.0000 1
P P4 24 0.1069 0.3823 0.6474 1
P P5 8 0.1087 0.1087 0.8913 1
] | 1.045 | 0.0 | 0.3229 | 0.0 |
MP | BaPd | data_[Ba4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4700]
_cell_length_b [12.0728]
_cell_length_c [4.7373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaPd]
_chemical_formula_sum '[Ba4 Pd4]'
_cell_volume [255.6477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1365 0.7500 1
Pd Pd1 4 0.0000 0.4301 0.7500 1
] | 0.027 | 0.006 | 0.0232 | 0.0101 |
MP | Mg149Mn | data_[Mg149Mn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.8865]
_cell_length_b [15.8865]
_cell_length_c [15.6211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Mn]
_chemical_formula_sum '[Mg149 Mn1]'
_cell_volume [3414.2763]
_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 12 0.0002 0.3995 0.3327 1
Mg Mg1 12 0.0002 0.1995 0.3317 1
Mg Mg2 12 0.0668 0.3326 0.1660 1
Mg Mg3 12 0.4669 0.1336 0.1665 1
Mg Mg4 6 0.0640 0.1280 0.1578 1
Mg Mg5 6 0.0663 0.3330 0.5000 1
Mg Mg6 6 0.0666 0.5333 0.1664 1
Mg Mg7 6 0.1925 0.0008 0.0000 1
Mg Mg8 6 0.2000 0.6000 0.3330 1
Mg Mg9 6 0.2001 0.4002 0.3333 1
Mg Mg10 6 0.2667 0.5334 0.1662 1
Mg Mg11 6 0.2680 0.1340 0.1661 1
Mg Mg12 6 0.3981 0.0001 0.0000 1
Mg Mg13 6 0.3997 0.1998 0.3333 1
Mg Mg14 6 0.4670 0.1338 0.5000 1
Mg Mg15 6 0.5997 0.1994 0.3331 1
Mg Mg16 3 0.0650 0.5325 0.5000 1
Mg Mg17 3 0.0666 0.1332 0.5000 1
Mg Mg18 3 0.1992 0.3983 0.0000 1
Mg Mg19 3 0.2000 0.6000 0.0000 1
Mg Mg20 3 0.2664 0.5327 0.5000 1
Mg Mg21 3 0.2667 0.1333 0.5000 1
Mg Mg22 3 0.3989 0.1995 0.0000 1
Mg Mg23 3 0.5999 0.1997 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3329 1
Mg Mg25 2 0.6667 0.3333 0.1661 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Mn Mn27 1 0.0000 0.0000 0.0000 1
] | 0.1 | 0.018 | 0.0644 | 0.0243 |
MP | LiV2P4(HO8)2 | data_[Li2V4P8H4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.7577]
_cell_length_b [7.8912]
_cell_length_c [9.7563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiV2P4(HO8)2]
_chemical_formula_sum '[Li2 V4 P8 H4 O32]'
_cell_volume [548.8951]
_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 0.4011 0.6308 0.2739 1
V V1 2 0.2374 0.9931 0.7488 1
V V2 2 0.2453 0.0049 0.2473 1
P P3 2 0.0174 0.6549 0.0691 1
P P4 2 0.0228 0.6411 0.5701 1
P P5 2 0.4837 0.3496 0.9283 1
P P6 2 0.4879 0.3439 0.4312 1
H H7 2 0.2594 0.4885 0.9876 1
H H8 2 0.2645 0.4932 0.4892 1
O O9 2 0.0631 0.8298 0.1420 1
O O10 2 0.0745 0.8259 0.6396 1
O O11 2 0.0948 0.0582 0.3527 1
O O12 2 0.1018 0.0558 0.8544 1
O O13 2 0.1115 0.1595 0.5989 1
O O14 2 0.1141 0.1719 0.0964 1
O O15 2 0.1958 0.5568 0.0953 1
O O16 2 0.2001 0.5484 0.5911 1
O O17 2 0.3015 0.4445 0.9037 1
O O18 2 0.3100 0.4524 0.4024 1
O O19 2 0.3888 0.8370 0.9012 1
O O20 2 0.3893 0.8247 0.4005 1
O O21 2 0.4007 0.9430 0.1455 1
O O22 2 0.4033 0.9473 0.6458 1
O O23 2 0.4332 0.1697 0.3607 1
O O24 2 0.4348 0.1722 0.8534 1
] | 0.945 | 0.056 | 0.3047 | 0.0594 |
MP | Ba3P3ClO10 | data_[Ba12P12Cl4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.5072]
_cell_length_b [5.6831]
_cell_length_c [14.3966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ba3P3ClO10]
_chemical_formula_sum '[Ba12 P12 Cl4 O40]'
_cell_volume [1186.9480]
_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 0.0578 0.0121 0.1701 1
Ba Ba1 4 0.1829 0.4992 0.7433 1
Ba Ba2 4 0.2027 0.9978 0.4569 1
P P3 4 0.0344 0.5028 0.5183 1
P P4 4 0.0848 0.5141 0.3106 1
P P5 4 0.1771 0.4907 0.0381 1
Cl Cl6 4 0.1210 0.9961 0.8083 1
O O7 4 0.0083 0.5175 0.2379 1
O O8 4 0.0300 0.5450 0.4090 1
O O9 4 0.0505 0.2463 0.5400 1
O O10 4 0.0673 0.4097 0.0447 1
O O11 4 0.0978 0.6803 0.5642 1
O O12 4 0.1381 0.2814 0.3128 1
O O13 4 0.1484 0.7296 0.3032 1
O O14 4 0.1841 0.7353 0.0818 1
O O15 4 0.2077 0.4826 0.9372 1
O O16 4 0.2201 0.2932 0.0970 1
] | 5.146 | 0.0 | 0.6803 | 0.0 |
MP | BaMg14MnO16 | data_[Ba1Mg14Mn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.7602]
_cell_length_b [8.7602]
_cell_length_c [4.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMg14MnO16]
_chemical_formula_sum '[Ba1 Mg14 Mn1 O16]'
_cell_volume [346.7884]
_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
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Mg Mg1 4 0.0000 0.2494 0.5000 1
Mg Mg2 4 0.2357 0.5000 0.5000 1
Mg Mg3 4 0.2423 0.2423 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.2501 0.0000 1
O O7 4 0.2197 0.5000 0.0000 1
O O8 4 0.2491 0.2491 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.757 | 0.187 | 0.2668 | 0.1485 |
MP | Zn4CdSe5 | data_[Zn12Cd3Se15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1225]
_cell_length_b [4.1225]
_cell_length_c [50.8658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn4CdSe5]
_chemical_formula_sum '[Zn12 Cd3 Se15]'
_cell_volume [748.6568]
_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
[
Zn Zn0 3 0.0000 0.0000 0.1992 1
Zn Zn1 3 0.0000 0.0000 0.4029 1
Zn Zn2 3 0.0000 0.0000 0.5973 1
Zn Zn3 3 0.0000 0.0000 0.8007 1
Cd Cd4 3 0.0000 0.0000 0.9989 1
Se Se5 3 0.0000 0.0000 0.1501 1
Se Se6 3 0.0000 0.0000 0.3542 1
Se Se7 3 0.0000 0.0000 0.5484 1
Se Se8 3 0.0000 0.0000 0.7518 1
Se Se9 3 0.0000 0.0000 0.9464 1
] | 0.846 | 0.03 | 0.2854 | 0.0364 |
MP | C3N4 | data_[C12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.1345]
_cell_length_b [7.1345]
_cell_length_c [7.0399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C12 N16]'
_cell_volume [310.3336]
_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
[
C C0 3 0.0952 0.5476 0.0000 1
C C1 3 0.1125 0.2249 0.5000 1
C C2 3 0.4272 0.2136 0.5000 1
C C3 3 0.4412 0.2206 0.0000 1
N N4 6 0.0020 0.3297 0.5000 1
N N5 6 0.3368 0.0053 0.0000 1
N N6 1 0.0000 0.0000 0.5000 1
N N7 1 0.3333 0.6667 0.0000 1
N N8 1 0.6667 0.3333 0.0000 1
N N9 1 0.6667 0.3333 0.5000 1
] | 1.134 | 0.093 | 0.3382 | 0.0879 |
MP | Ca2AlH10BrO8 | data_[Ca4Al2H20Br2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8019]
_cell_length_b [9.0080]
_cell_length_c [9.9561]
_cell_angle_alpha [79.0436]
_cell_angle_beta [89.9522]
_cell_angle_gamma [71.4130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2AlH10BrO8]
_chemical_formula_sum '[Ca4 Al2 H20 Br2 O16]'
_cell_volume [483.2103]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2129 0.0756 0.9036 1
Ca Ca1 2 0.2874 0.9241 0.5959 1
Al Al2 2 0.2498 0.0005 0.2500 1
H H3 2 0.0220 0.4261 0.7557 1
H H4 2 0.0883 0.5747 0.1004 1
H H5 2 0.0922 0.7752 0.3599 1
H H6 2 0.1071 0.7754 0.8849 1
H H7 2 0.1146 0.2238 0.3845 1
H H8 2 0.3275 0.5738 0.6130 1
H H9 2 0.3920 0.7754 0.1157 1
H H10 2 0.3958 0.2254 0.6105 1
H H11 2 0.4074 0.2248 0.1365 1
H H12 2 0.4722 0.5744 0.7456 1
Br Br13 1 0.0000 0.5000 0.5000 1
Br Br14 1 0.5000 0.5000 0.0000 1
O O15 2 0.0063 0.1217 0.1041 1
O O16 2 0.0299 0.8807 0.3003 1
O O17 2 0.0541 0.3724 0.8527 1
O O18 2 0.0951 0.1200 0.3849 1
O O19 2 0.4051 0.8809 0.1152 1
O O20 2 0.4284 0.6281 0.6491 1
O O21 2 0.4681 0.1221 0.2004 1
O O22 2 0.4937 0.8804 0.3951 1
] | 4.183 | 0.0 | 0.6288 | 0.0 |
MP | MnPdAu2 | data_[Mn2Pd2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1048]
_cell_length_b [10.7373]
_cell_length_c [15.1839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnPdAu2]
_chemical_formula_sum '[Mn2 Pd2 Au4]'
_cell_volume [1647.4228]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Pd Pd1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2414 0.0000 0.0000 1
] | 0.641 | 1.73 | 0.2406 | 0.611 |
MP | NaSr3GdP3O12F | data_[Na2Sr6Gd2P6O24F2]
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
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.6874]
_cell_length_b [9.6874]
_cell_length_c [7.2067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [NaSr3GdP3O12F]
_chemical_formula_sum '[Na2 Sr6 Gd2 P6 O24 F2]'
_cell_volume [585.7147]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.0154 1
Sr Sr1 6 0.0191 0.7596 0.2381 1
Gd Gd2 2 0.3333 0.6667 0.5174 1
P P3 6 0.0331 0.6257 0.7388 1
O O4 6 0.0555 0.7398 0.9009 1
O O5 6 0.1051 0.7290 0.5601 1
O O6 6 0.1310 0.5399 0.7673 1
O O7 6 0.1476 0.4978 0.2809 1
F F8 2 0.0000 0.0000 0.2626 1
] | 3.308 | 0.0 | 0.5716 | 0.0 |
MP | Mg2VN3 | data_[Mg8V4N12]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.9197]
_cell_length_b [5.8229]
_cell_length_c [5.1199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Mg2VN3]
_chemical_formula_sum '[Mg8 V4 N12]'
_cell_volume [295.7310]
_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 0.1649 0.1663 0.0213 1
V V1 4 0.0000 0.3366 0.5177 1
N N2 8 0.1486 0.1837 0.6068 1
N N3 4 0.0000 0.3635 0.1541 1
] | 1.899 | 0.0 | 0.4438 | 0.0 |
MP | CdF2 | data_[Cd4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9345]
_cell_length_b [3.6292]
_cell_length_c [7.0674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdF2]
_chemical_formula_sum '[Cd4 F8]'
_cell_volume [152.2114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2450 0.2500 0.3922 1
F F1 4 0.0166 0.2500 0.6612 1
F F2 4 0.1399 0.2500 0.0776 1
] | 2.742 | 0.029 | 0.527 | 0.0354 |
MP | Pb2SO5 | data_[Pb8S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9686]
_cell_length_b [5.8108]
_cell_length_c [7.1837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pb2SO5]
_chemical_formula_sum '[Pb8 S4 O20]'
_cell_volume [528.9492]
_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
[
Pb Pb0 4 0.0252 0.5000 0.2689 1
Pb Pb1 4 0.1456 0.0000 0.1010 1
S S2 4 0.1724 0.0000 0.6570 1
O O3 8 0.1464 0.2098 0.7477 1
O O4 4 0.0000 0.2526 0.0000 1
O O5 4 0.1109 0.0000 0.4293 1
O O6 4 0.2113 0.5000 0.2876 1
] | 3.134 | 0.0 | 0.5586 | 0.0 |
MP | Na2HoMoPO8 | data_[Na16Ho8Mo8P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [6.9321]
_cell_length_b [12.1882]
_cell_length_c [18.1834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Na2HoMoPO8]
_chemical_formula_sum '[Na16 Ho8 Mo8 P8 O64]'
_cell_volume [1536.2999]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0109 0.0562 0.3469 1
Ho Ho1 8 0.2500 0.1780 0.0000 1
Mo Mo2 8 0.0000 0.2500 0.1779 1
P P3 8 0.2500 0.0691 0.5000 1
O O4 16 0.0422 0.3699 0.2318 1
O O5 16 0.0751 0.1486 0.4920 1
O O6 16 0.2101 0.2749 0.6207 1
O O7 16 0.2372 0.0070 0.9320 1
] | 4.208 | 0.004 | 0.6302 | 0.0073 |
MP | Li5Sn5(PO4)6 | data_[Li5Sn5P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1552]
_cell_length_b [9.1562]
_cell_length_c [9.2772]
_cell_angle_alpha [61.6408]
_cell_angle_beta [61.4451]
_cell_angle_gamma [60.0899]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Sn5(PO4)6]
_chemical_formula_sum '[Li5 Sn5 P6 O24]'
_cell_volume [562.7702]
_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 0.1803 0.3177 0.6565 1
Li Li1 1 0.1971 0.1868 0.4434 1
Li Li2 1 0.3080 0.8509 0.6589 1
Li Li3 1 0.8618 0.1726 0.6489 1
Li Li4 1 0.8657 0.6494 0.2218 1
Sn Sn5 1 0.0116 0.0332 0.9598 1
Sn Sn6 1 0.3427 0.3319 0.9746 1
Sn Sn7 1 0.5015 0.5011 0.4844 1
Sn Sn8 1 0.6465 0.6532 0.0416 1
Sn Sn9 1 0.8457 0.8445 0.4689 1
P P10 1 0.0271 0.7612 0.7826 1
P P11 1 0.2440 0.5627 0.2653 1
P P12 1 0.4391 0.0298 0.7625 1
P P13 1 0.5601 0.9297 0.2690 1
P P14 1 0.7670 0.4454 0.7437 1
P P15 1 0.9347 0.2391 0.2681 1
O O16 1 0.0131 0.9500 0.7581 1
O O17 1 0.0732 0.2610 0.0885 1
O O18 1 0.0807 0.7332 0.3018 1
O O19 1 0.2238 0.3955 0.4184 1
O O20 1 0.2276 0.6493 0.7381 1
O O21 1 0.2616 0.5588 0.0953 1
O O22 1 0.2760 0.0224 0.7511 1
O O23 1 0.3899 0.2279 0.7347 1
O O24 1 0.3974 0.9715 0.4228 1
O O25 1 0.4126 0.5862 0.2504 1
O O26 1 0.4592 0.9100 0.9421 1
O O27 1 0.5520 0.0721 0.0954 1
O O28 1 0.5924 0.7424 0.2651 1
O O29 1 0.6033 0.9722 0.6136 1
O O30 1 0.6567 0.3775 0.7205 1
O O31 1 0.6791 0.4819 0.9174 1
O O32 1 0.7420 0.8833 0.2903 1
O O33 1 0.7610 0.4145 0.2647 1
O O34 1 0.7981 0.6076 0.5836 1
O O35 1 0.8758 0.0842 0.3150 1
O O36 1 0.9198 0.6856 0.9722 1
O O37 1 0.9484 0.7776 0.6573 1
O O38 1 0.9527 0.2893 0.7425 1
O O39 1 0.9936 0.2138 0.4110 1
] | 0.256 | 0.097 | 0.1293 | 0.0907 |
MP | Ta2Pb2O7 | data_[Ta8Pb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9842]
_cell_length_b [27.6178]
_cell_length_c [5.9099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ta2Pb2O7]
_chemical_formula_sum '[Ta8 Pb8 O28]'
_cell_volume [650.2981]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0565 0.2514 1
Ta Ta1 4 0.0000 0.1589 0.7500 1
Pb Pb2 4 0.0000 0.2848 0.7614 1
Pb Pb3 4 0.0000 0.4465 0.2772 1
O O4 4 0.0000 0.0014 0.4602 1
O O5 4 0.0000 0.0979 0.9658 1
O O6 4 0.0000 0.1040 0.4730 1
O O7 4 0.0000 0.2048 0.9852 1
O O8 4 0.0000 0.2097 0.5273 1
O O9 4 0.0000 0.3513 0.2371 1
O O10 4 0.0000 0.4501 0.7076 1
] | 2.82 | 0.0 | 0.5336 | 0.0 |
MP | Fe5OF11 | data_[Fe5O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2173]
_cell_length_b [5.5467]
_cell_length_c [9.1849]
_cell_angle_alpha [73.4465]
_cell_angle_beta [89.6192]
_cell_angle_gamma [63.1783]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe5OF11]
_chemical_formula_sum '[Fe5 O1 F11]'
_cell_volume [225.0528]
_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
[
Fe Fe0 1 0.0349 0.9100 0.3373 1
Fe Fe1 1 0.2687 0.4376 0.0874 1
Fe Fe2 1 0.5022 0.0138 0.5001 1
Fe Fe3 1 0.5306 0.9344 0.8610 1
Fe Fe4 1 0.8195 0.4190 0.6023 1
O O5 1 0.9189 0.7362 0.5082 1
F F6 1 0.0370 0.6808 0.2071 1
F F7 1 0.0672 0.1789 0.4563 1
F F8 1 0.0984 0.1833 0.1583 1
F F9 1 0.1228 0.1692 0.7969 1
F F10 1 0.4525 0.6953 0.4057 1
F F11 1 0.4692 0.6735 0.0323 1
F F12 1 0.5254 0.1898 0.9739 1
F F13 1 0.5326 0.7193 0.7222 1
F F14 1 0.5813 0.2072 0.2727 1
F F15 1 0.5937 0.1863 0.6649 1
F F16 1 0.9575 0.6913 0.9143 1
] | 1.259 | 0.092 | 0.3584 | 0.0871 |
MP | SbAs2Cl13 | data_[Sb4As8Cl52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.8124]
_cell_length_b [16.5374]
_cell_length_c [12.1830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SbAs2Cl13]
_chemical_formula_sum '[Sb4 As8 Cl52]'
_cell_volume [2178.4409]
_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
[
Sb Sb0 4 0.0000 0.2097 0.4992 1
As As1 4 0.0000 0.1430 0.9616 1
As As2 4 0.0000 0.4478 0.6496 1
Cl Cl3 8 0.1556 0.4666 0.1303 1
Cl Cl4 8 0.1576 0.1528 0.3824 1
Cl Cl5 8 0.1584 0.0841 0.9010 1
Cl Cl6 8 0.1587 0.2663 0.6172 1
Cl Cl7 4 0.0000 0.0887 0.6097 1
Cl Cl8 4 0.0000 0.1398 0.1347 1
Cl Cl9 4 0.0000 0.2644 0.9086 1
Cl Cl10 4 0.0000 0.3322 0.3921 1
Cl Cl11 4 0.0000 0.4417 0.8339 1
] | 1.163 | 0.0 | 0.343 | 0.0 |
MP | CSNO3 | data_[C8S8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1570]
_cell_length_b [8.3270]
_cell_length_c [12.4392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CSNO3]
_chemical_formula_sum '[C8 S8 N8 O24]'
_cell_volume [734.6438]
_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
[
C C0 8 0.0674 0.0548 0.4767 1
S S1 8 0.2434 0.4375 0.8698 1
N N2 8 0.2390 0.0600 0.5248 1
O O3 8 0.0107 0.1322 0.1091 1
O O4 8 0.1325 0.2994 0.8858 1
O O5 8 0.2248 0.4778 0.2696 1
] | 3.761 | 0.294 | 0.6027 | 0.2058 |
MP | La3NbO7 | data_[La12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8311]
_cell_length_b [11.1816]
_cell_length_c [7.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La3NbO7]
_chemical_formula_sum '[La12 Nb4 O28]'
_cell_volume [682.1281]
_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 0.2490 0.5225 0.9564 1
La La1 4 0.0084 0.2500 0.7858 1
Nb Nb2 4 0.0071 0.2500 0.2526 1
O O3 8 0.0316 0.1282 0.0494 1
O O4 8 0.0382 0.6166 0.5905 1
O O5 8 0.2465 0.6180 0.2279 1
O O6 4 0.2469 0.2500 0.3184 1
] | 2.934 | 0.0 | 0.543 | 0.0 |
MP | MnAl2N3 | data_[Mn4Al8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.6686]
_cell_length_b [5.5325]
_cell_length_c [4.9700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnAl2N3]
_chemical_formula_sum '[Mn4 Al8 N12]'
_cell_volume [265.8528]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.3406 0.4887 1
Al Al1 8 0.1703 0.1617 0.9897 1
N N2 8 0.1737 0.1626 0.3717 1
N N3 4 0.0000 0.3142 0.8765 1
] | 0.024 | 0.168 | 0.0212 | 0.1372 |
MP | ZnCu5P2O15 | data_[Zn4Cu20P8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
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 [11.7486]
_cell_length_b [8.5953]
_cell_length_c [10.8635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCu5P2O15]
_chemical_formula_sum '[Zn4 Cu20 P8 O60]'
_cell_volume [1091.2653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0332 0.5958 0.8312 1
Cu Cu1 4 0.2891 0.7483 0.4527 1
Cu Cu2 4 0.2897 0.0729 0.4492 1
Cu Cu3 4 0.3030 0.5919 0.1994 1
Cu Cu4 4 0.3072 0.0930 0.9408 1
Cu Cu5 4 0.3094 0.2373 0.1917 1
P P6 4 0.0428 0.7402 0.5764 1
P P7 4 0.4357 0.5927 0.6781 1
O O8 4 0.0094 0.1152 0.8450 1
O O9 4 0.0126 0.2387 0.0591 1
O O10 4 0.0374 0.5982 0.1337 1
O O11 4 0.1728 0.6936 0.5815 1
O O12 4 0.2034 0.1003 0.0681 1
O O13 4 0.2055 0.5896 0.8717 1
O O14 4 0.2231 0.0854 0.6586 1
O O15 4 0.2375 0.2285 0.3423 1
O O16 4 0.2386 0.5860 0.3476 1
O O17 4 0.3570 0.5885 0.0466 1
O O18 4 0.3717 0.2285 0.5389 1
O O19 4 0.3895 0.5927 0.5352 1
O O20 4 0.3896 0.7308 0.7496 1
O O21 4 0.4031 0.0612 0.2388 1
O O22 4 0.4319 0.1032 0.8139 1
] | 0.019 | 0.114 | 0.0176 | 0.1026 |
MP | ZnH12C6(S2N)2 | data_[Zn8H96C48S32N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5760]
_cell_length_b [16.2464]
_cell_length_c [18.7969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH12C6(S2N)2]
_chemical_formula_sum '[Zn8 H96 C48 S32 N16]'
_cell_volume [2903.9671]
_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
[
Zn Zn0 8 0.0130 0.1074 0.8614 1
H H1 8 0.0038 0.2769 0.3613 1
H H2 8 0.0087 0.3904 0.0673 1
H H3 8 0.0381 0.3854 0.5274 1
H H4 8 0.0792 0.1845 0.4018 1
H H5 8 0.0954 0.4769 0.3309 1
H H6 8 0.1188 0.4163 0.8546 1
H H7 8 0.1385 0.3631 0.0105 1
H H8 8 0.1583 0.3653 0.6981 1
H H9 8 0.1634 0.1466 0.2648 1
H H10 8 0.1764 0.2793 0.4088 1
H H11 8 0.1982 0.3309 0.7885 1
H H12 8 0.2487 0.0098 0.1159 1
C C13 8 0.0026 0.2157 0.9755 1
C C14 8 0.0270 0.3576 0.0184 1
C C15 8 0.0713 0.2514 0.4073 1
C C16 8 0.1717 0.4726 0.8399 1
C C17 8 0.2049 0.0167 0.7608 1
C C18 8 0.2316 0.3716 0.7474 1
S S19 8 0.0452 0.1140 0.5164 1
S S20 8 0.0692 0.2448 0.8974 1
S S21 8 0.1520 0.0061 0.3431 1
S S22 8 0.1894 0.1152 0.7253 1
N N23 8 0.0109 0.2711 0.4731 1
N N24 8 0.2357 0.4563 0.7743 1
] | 2.497 | 0.138 | 0.5053 | 0.1185 |
MP | Ge7PbN10 | data_[Ge14Pb2N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.3233]
_cell_length_b [7.1296]
_cell_length_c [10.3435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ge7PbN10]
_chemical_formula_sum '[Ge14 Pb2 N20]'
_cell_volume [520.2137]
_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
[
Ge Ge0 2 0.1104 0.3956 0.0795 1
Ge Ge1 2 0.2973 0.3807 0.3875 1
Ge Ge2 2 0.3537 0.0268 0.0189 1
Ge Ge3 2 0.4867 0.3701 0.6917 1
Ge Ge4 2 0.5425 0.0288 0.3275 1
Ge Ge5 2 0.6662 0.3690 0.9951 1
Ge Ge6 2 0.8533 0.3724 0.3129 1
Pb Pb7 2 0.9232 0.0498 0.5876 1
N N8 2 0.0798 0.4143 0.4461 1
N N9 2 0.1440 0.1570 0.0249 1
N N10 2 0.2847 0.4994 0.7280 1
N N11 2 0.3233 0.1282 0.3677 1
N N12 2 0.4525 0.1145 0.6745 1
N N13 2 0.4913 0.4689 0.5283 1
N N14 2 0.5742 0.1281 0.9797 1
N N15 2 0.7044 0.4194 0.8275 1
N N16 2 0.7694 0.1464 0.3566 1
N N17 2 0.8854 0.3752 0.1351 1
] | 2.62 | 0.074 | 0.5164 | 0.0737 |
MP | TiNbSbO6 | data_[Ti2Nb2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9170]
_cell_length_b [5.6136]
_cell_length_c [8.7339]
_cell_angle_alpha [91.6844]
_cell_angle_beta [106.3220]
_cell_angle_gamma [90.6451]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiNbSbO6]
_chemical_formula_sum '[Ti2 Nb2 Sb2 O12]'
_cell_volume [231.2113]
_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 0.0673 0.3200 0.6518 1
Nb Nb1 2 0.4128 0.1838 0.3494 1
Sb Sb2 2 0.3054 0.7439 0.0012 1
O O3 2 0.0942 0.9245 0.2794 1
O O4 2 0.1784 0.4344 0.2776 1
O O5 2 0.2195 0.6546 0.5601 1
O O6 2 0.3397 0.1556 0.5631 1
O O7 2 0.3451 0.4158 0.8624 1
O O8 2 0.4803 0.0851 0.1350 1
] | 2.235 | 0.02 | 0.48 | 0.0264 |
MP | Na2CuCSO7 | data_[Na4Cu2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
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 [P2_1/m]
_cell_length_a [5.1717]
_cell_length_b [7.0790]
_cell_length_c [8.7880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2CuCSO7]
_chemical_formula_sum '[Na4 Cu2 C2 S2 O14]'
_cell_volume [321.6524]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2312 0.0002 0.7663 1
Cu Cu1 2 0.2338 0.7500 0.3537 1
C C2 2 0.2744 0.7500 0.0755 1
S S3 2 0.2867 0.2500 0.4217 1
O O4 4 0.2125 0.0786 0.3358 1
O O5 2 0.0592 0.7500 0.1524 1
O O6 2 0.1663 0.2500 0.5756 1
O O7 2 0.2761 0.7500 0.9325 1
O O8 2 0.4204 0.7500 0.5529 1
O O9 2 0.4810 0.7500 0.1640 1
] | 0.53 | 0.026 | 0.213 | 0.0325 |
MP | LiCo3OF5 | data_[Li1Co3O1F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2341]
_cell_length_b [5.2680]
_cell_length_c [5.5695]
_cell_angle_alpha [117.0218]
_cell_angle_beta [90.7936]
_cell_angle_gamma [119.4308]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCo3OF5]
_chemical_formula_sum '[Li1 Co3 O1 F5]'
_cell_volume [113.4505]
_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 0.8806 0.7276 0.5639 1
Co Co1 1 0.1408 0.3066 0.4274 1
Co Co2 1 0.3331 0.6868 0.0616 1
Co Co3 1 0.6692 0.3019 0.9640 1
O O4 1 0.0473 0.4924 0.2385 1
F F5 1 0.2716 0.2063 0.7536 1
F F6 1 0.4227 0.1695 0.2330 1
F F7 1 0.5475 0.7916 0.7526 1
F F8 1 0.7533 0.8193 0.2645 1
F F9 1 0.9339 0.4981 0.7408 1
] | 2.493 | 0.083 | 0.5049 | 0.0805 |
MP | GaTe | data_[Ga4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1346]
_cell_length_b [4.1346]
_cell_length_c [18.4256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GaTe]
_chemical_formula_sum '[Ga4 Te4]'
_cell_volume [272.7838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.3333 0.6667 0.1830 1
Te Te1 4 0.3333 0.6667 0.8862 1
] | 0.785 | 0.004 | 0.2728 | 0.0073 |
MP | La2Sb3Au | data_[La2Sb3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [10.4399]
_cell_length_b [10.4399]
_cell_length_c [41.9741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [La2Sb3Au]
_chemical_formula_sum '[La2 Sb3 Au1]'
_cell_volume [4574.8019]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.5000 0.5000 0.2437 1
Sb Sb1 2 0.5000 0.5000 0.3084 1
Sb Sb2 1 0.5000 0.5000 0.0000 1
Au Au3 1 0.5000 0.5000 0.5000 1
] | 0.102 | 3.127 | 0.0654 | 0.805 |
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