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 | Ca5Ho3Ti5Mn3O24 | data_[Ca5Ho3Ti5Mn3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ho 1.2300 1.7500 1.0410
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3752]
_cell_length_b [5.6169]
_cell_length_c [15.2823]
_cell_angle_alpha [90.1217]
_cell_angle_beta [90.1658]
_cell_angle_gamma [90.5078]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca5Ho3Ti5Mn3O24]
_chemical_formula_sum '[Ca5 Ho3 Ti5 Mn3 O24]'
_cell_volume [461.3902]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0116 0.0506 0.6237 1
Ca Ca1 1 0.0130 0.0581 0.1281 1
Ca Ca2 1 0.4905 0.5525 0.6237 1
Ca Ca3 1 0.5098 0.4537 0.8729 1
Ca Ca4 1 0.9918 0.9541 0.8722 1
Ho Ho5 1 0.4851 0.5703 0.1290 1
Ho Ho6 1 0.5169 0.4276 0.3736 1
Ho Ho7 1 0.9785 0.9269 0.3747 1
Ti Ti8 1 0.0074 0.4955 0.5000 1
Ti Ti9 1 0.0098 0.5020 0.7485 1
Ti Ti10 1 0.5063 0.0234 0.0016 1
Ti Ti11 1 0.5110 0.9969 0.7491 1
Ti Ti12 1 0.9915 0.5173 0.0013 1
Mn Mn13 1 0.0026 0.4957 0.2501 1
Mn Mn14 1 0.4919 0.9943 0.4994 1
Mn Mn15 1 0.4963 0.0005 0.2506 1
O O16 1 0.0774 0.5218 0.8763 1
O O17 1 0.1122 0.5338 0.3744 1
O O18 1 0.1840 0.8021 0.5200 1
O O19 1 0.2023 0.7906 0.7295 1
O O20 1 0.2100 0.7820 0.0268 1
O O21 1 0.2127 0.8067 0.2244 1
O O22 1 0.2867 0.2941 0.7297 1
O O23 1 0.2968 0.3192 0.5194 1
O O24 1 0.3042 0.3198 0.2262 1
O O25 1 0.3084 0.2973 0.0280 1
O O26 1 0.3865 0.0321 0.3777 1
O O27 1 0.4184 0.0226 0.8769 1
O O28 1 0.5789 0.9739 0.6244 1
O O29 1 0.5930 0.9637 0.1227 1
O O30 1 0.7045 0.7140 0.7716 1
O O31 1 0.7058 0.6988 0.9809 1
O O32 1 0.7082 0.6831 0.2765 1
O O33 1 0.7111 0.6858 0.4660 1
O O34 1 0.7856 0.2105 0.7714 1
O O35 1 0.7900 0.1845 0.2814 1
O O36 1 0.8000 0.2001 0.9787 1
O O37 1 0.8011 0.1997 0.4698 1
O O38 1 0.8938 0.4702 0.1242 1
O O39 1 0.9144 0.4742 0.6247 1
] | 0.577 | 0.023 | 0.2251 | 0.0295 |
MP | Ba3Nb2ZnO9 | data_[Ba3Nb2Zn1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8714]
_cell_length_b [5.8714]
_cell_length_c [7.2118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Nb2ZnO9]
_chemical_formula_sum '[Ba3 Nb2 Zn1 O9]'
_cell_volume [215.3090]
_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 0.6655 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Nb Nb2 2 0.3333 0.6667 0.1773 1
Zn Zn3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1720 0.3440 0.3245 1
O O5 3 0.0000 0.5000 0.0000 1
] | 2.729 | 0.0 | 0.5259 | 0.0 |
MP | Eu2SiS4 | data_[Eu4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5531]
_cell_length_b [6.6082]
_cell_length_c [8.1248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Eu2SiS4]
_chemical_formula_sum '[Eu4 Si2 S8]'
_cell_volume [334.4419]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.2171 0.2500 0.5491 1
Eu Eu1 2 0.2720 0.2500 0.0702 1
Si Si2 2 0.2226 0.7500 0.2977 1
S S3 4 0.0068 0.0002 0.2377 1
S S4 2 0.3917 0.7500 0.5676 1
S S5 2 0.4202 0.7500 0.1326 1
] | 0.289 | 0.0 | 0.141 | 0.0 |
MP | NaSr9Fe5(MoO6)5 | data_[Na2Sr18Fe10Mo10O60]
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
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.9666]
_cell_length_b [40.3708]
_cell_length_c [5.6303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaSr9Fe5(MoO6)5]
_chemical_formula_sum '[Na2 Sr18 Fe10 Mo10 O60]'
_cell_volume [1280.5167]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.4492 0.0000 1
Sr Sr1 2 0.0000 0.0496 0.0000 1
Sr Sr2 2 0.0000 0.1501 0.0000 1
Sr Sr3 2 0.0000 0.2504 0.0000 1
Sr Sr4 2 0.0000 0.3513 0.0000 1
Sr Sr5 2 0.0000 0.5495 0.0000 1
Sr Sr6 2 0.0000 0.6500 0.0000 1
Sr Sr7 2 0.0000 0.7504 0.0000 1
Sr Sr8 2 0.0000 0.8505 0.0000 1
Sr Sr9 2 0.0000 0.9485 0.0000 1
Fe Fe10 2 0.0000 0.2007 0.5000 1
Fe Fe11 2 0.0000 0.4024 0.5000 1
Fe Fe12 2 0.0000 0.4991 0.5000 1
Fe Fe13 2 0.0000 0.5984 0.5000 1
Fe Fe14 2 0.0000 0.7997 0.5000 1
Mo Mo15 2 0.0000 0.1007 0.5000 1
Mo Mo16 2 0.0000 0.3008 0.5000 1
Mo Mo17 2 0.0000 0.6995 0.5000 1
Mo Mo18 2 0.0000 0.8990 0.5000 1
Mo Mo19 2 0.0000 0.9989 0.5000 1
O O20 4 0.2120 0.0006 0.4414 1
O O21 4 0.2128 0.0992 0.9818 1
O O22 4 0.2132 0.3000 0.9843 1
O O23 4 0.2174 0.8001 0.4396 1
O O24 4 0.2179 0.5999 0.4381 1
O O25 4 0.2195 0.8993 0.0035 1
O O26 4 0.2222 0.6996 0.0046 1
O O27 4 0.2288 0.1997 0.4416 1
O O28 4 0.2353 0.5010 0.0195 1
O O29 4 0.2354 0.4008 0.4493 1
O O30 2 0.0000 0.0489 0.5000 1
O O31 2 0.0000 0.1499 0.5000 1
O O32 2 0.0000 0.2499 0.5000 1
O O33 2 0.0000 0.3506 0.5000 1
O O34 2 0.0000 0.4511 0.5000 1
O O35 2 0.0000 0.5491 0.5000 1
O O36 2 0.0000 0.6494 0.5000 1
O O37 2 0.0000 0.7500 0.5000 1
O O38 2 0.0000 0.8500 0.5000 1
O O39 2 0.0000 0.9515 0.5000 1
] | 0.612 | 0.02 | 0.2337 | 0.0264 |
MP | TlCl | data_[Tl1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9008]
_cell_length_b [3.9008]
_cell_length_c [3.9008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TlCl]
_chemical_formula_sum '[Tl1 Cl1]'
_cell_volume [59.3561]
_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
[
Tl Tl0 1 0.0000 0.0000 0.0000 1
Cl Cl1 1 0.5000 0.5000 0.5000 1
] | 2.173 | 0.001 | 0.4736 | 0.0024 |
MP | Cs3B3Se10 | data_[Cs6B6Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8801]
_cell_length_b [8.7725]
_cell_length_c [15.5956]
_cell_angle_alpha [74.2019]
_cell_angle_beta [88.9196]
_cell_angle_gamma [77.7002]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs3B3Se10]
_chemical_formula_sum '[Cs6 B6 Se20]'
_cell_volume [1012.6808]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0408 0.0627 0.7837 1
Cs Cs1 2 0.2557 0.4780 0.8577 1
Cs Cs2 2 0.3364 0.8286 0.4843 1
B B3 2 0.0966 0.3990 0.4075 1
B B4 2 0.2707 0.3049 0.2369 1
B B5 2 0.3877 0.1025 0.0933 1
Se Se6 2 0.0775 0.2480 0.3280 1
Se Se7 2 0.1430 0.2517 0.5361 1
Se Se8 2 0.1444 0.4478 0.6208 1
Se Se9 2 0.2062 0.3020 0.1094 1
Se Se10 2 0.2357 0.0158 0.0199 1
Se Se11 2 0.2891 0.5403 0.2214 1
Se Se12 2 0.3044 0.5095 0.3781 1
Se Se13 2 0.4201 0.7956 0.9745 1
Se Se14 2 0.4617 0.9420 0.2173 1
Se Se15 2 0.4908 0.8511 0.7187 1
] | 1.794 | 0.0 | 0.4314 | 0.0 |
MP | Y3Ga(FeO3)4 | data_[Y24Ga8Fe32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [12.5158]
_cell_length_b [12.5158]
_cell_length_c [12.5221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Y3Ga(FeO3)4]
_chemical_formula_sum '[Y24 Ga8 Fe32 O96]'
_cell_volume [1961.5247]
_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
[
Y Y0 8 0.0000 0.0000 0.2496 1
Y Y1 8 0.1248 0.2500 0.6250 1
Y Y2 8 0.1254 0.7500 0.1250 1
Ga Ga3 8 0.1248 0.2500 0.1250 1
Fe Fe4 16 0.0002 0.7495 0.3744 1
Fe Fe5 8 0.1249 0.7500 0.6250 1
Fe Fe6 4 0.0000 0.0000 0.0000 1
Fe Fe7 4 0.0000 0.0000 0.5000 1
O O8 16 0.0260 0.6918 0.5258 1
O O9 16 0.0278 0.1935 0.2236 1
O O10 16 0.0577 0.5997 0.8493 1
O O11 16 0.0582 0.0991 0.9010 1
O O12 16 0.1508 0.2240 0.4332 1
O O13 16 0.1514 0.7218 0.3182 1
] | 2.151 | 0.009 | 0.4714 | 0.014 |
MP | H3CSN2 | data_[H48C16S16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [25.0809]
_cell_length_b [4.4932]
_cell_length_c [14.8702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H3CSN2]
_chemical_formula_sum '[H48 C16 S16 N32]'
_cell_volume [1526.4077]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0141 0.4420 0.9351 1
H H1 8 0.0567 0.0715 0.0953 1
H H2 8 0.0841 0.4142 0.2306 1
H H3 8 0.1308 0.1077 0.4199 1
H H4 8 0.1747 0.0147 0.6478 1
H H5 8 0.2490 0.0296 0.8008 1
C C6 8 0.0918 0.0827 0.9954 1
C C7 8 0.1579 0.2222 0.2566 1
S S8 8 0.0257 0.1979 0.8928 1
S S9 8 0.2306 0.1786 0.3477 1
N N10 8 0.0920 0.1652 0.0868 1
N N11 8 0.1245 0.3741 0.2863 1
N N12 8 0.1336 0.0614 0.4896 1
N N13 8 0.1449 0.0935 0.1669 1
] | 3.116 | 0.258 | 0.5573 | 0.1876 |
MP | Li2Ta4O11 | data_[Li12Ta24O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.2706]
_cell_length_b [6.2706]
_cell_length_c [36.9925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Li2Ta4O11]
_chemical_formula_sum '[Li12 Ta24 O66]'
_cell_volume [1259.6775]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 12 0.0000 0.0000 0.1489 1
Ta Ta1 18 0.0000 0.3580 0.2500 1
Ta Ta2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0474 0.2823 0.5306 1
O O4 18 0.0000 0.2477 0.7500 1
O O5 12 0.0000 0.0000 0.0939 1
] | 3.474 | 0.032 | 0.5834 | 0.0383 |
MP | BaCl2O11 | data_[Ba2Cl4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5766]
_cell_length_b [14.9253]
_cell_length_c [6.6743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BaCl2O11]
_chemical_formula_sum '[Ba2 Cl4 O22]'
_cell_volume [572.3992]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0080 0.9834 0.0033 1
Cl Cl1 2 0.3279 0.4267 0.6694 1
Cl Cl2 2 0.3397 0.0250 0.6777 1
O O3 2 0.0218 0.7369 0.0517 1
O O4 2 0.1057 0.1886 0.1278 1
O O5 2 0.1457 0.6963 0.2412 1
O O6 2 0.2047 0.3881 0.7827 1
O O7 2 0.2093 0.3987 0.4286 1
O O8 2 0.2195 0.0665 0.7901 1
O O9 2 0.2210 0.0515 0.4366 1
O O10 2 0.3319 0.5236 0.6878 1
O O11 2 0.3414 0.9287 0.7003 1
O O12 2 0.4217 0.5597 0.2145 1
O O13 2 0.4338 0.8913 0.2199 1
] | 0.843 | 0.501 | 0.2848 | 0.2961 |
MP | Rb4TiO4 | data_[Rb16Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2411]
_cell_length_b [6.9177]
_cell_length_c [11.1288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb4TiO4]
_chemical_formula_sum '[Rb16 Ti4 O16]'
_cell_volume [801.4858]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0837 0.6825 0.7145 1
Rb Rb1 4 0.1245 0.1749 0.6069 1
Rb Rb2 4 0.3441 0.1151 0.4259 1
Rb Rb3 4 0.4320 0.5819 0.2956 1
Ti Ti4 4 0.2597 0.6237 0.5132 1
O O5 4 0.1477 0.6727 0.9995 1
O O6 4 0.1880 0.0341 0.8681 1
O O7 4 0.2888 0.0118 0.1655 1
O O8 4 0.4133 0.7274 0.5220 1
] | 3.034 | 0.0 | 0.5509 | 0.0 |
MP | Li2Fe(Si2O5)3 | data_[Li2Fe1Si6O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8613]
_cell_length_b [7.3028]
_cell_length_c [7.4903]
_cell_angle_alpha [96.9632]
_cell_angle_beta [112.6765]
_cell_angle_gamma [113.1811]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe(Si2O5)3]
_chemical_formula_sum '[Li2 Fe1 Si6 O15]'
_cell_volume [301.4033]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2873 0.8272 0.8568 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
Si Si2 2 0.1284 0.8271 0.3890 1
Si Si3 2 0.2818 0.4907 0.3020 1
Si Si4 2 0.3538 0.1976 0.7835 1
O O5 2 0.0527 0.2571 0.1675 1
O O6 2 0.1512 0.2630 0.6591 1
O O7 2 0.1734 0.6246 0.3841 1
O O8 2 0.1785 0.9521 0.2334 1
O O9 2 0.3054 0.9822 0.6281 1
O O10 2 0.3514 0.1328 0.9816 1
O O11 2 0.3853 0.6056 0.1581 1
O O12 1 0.5000 0.5000 0.5000 1
] | 0.285 | 0.099 | 0.1396 | 0.0922 |
MP | ZnSeO5 | data_[Zn4Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2196]
_cell_length_b [9.5045]
_cell_length_c [9.8472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnSeO5]
_chemical_formula_sum '[Zn4 Se4 O20]'
_cell_volume [457.4006]
_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 0.0677 0.1348 0.9270 1
Se Se1 4 0.3287 0.6648 0.3562 1
O O2 4 0.0104 0.0618 0.5194 1
O O3 4 0.0946 0.5822 0.4202 1
O O4 4 0.1656 0.6937 0.7653 1
O O5 4 0.4241 0.2297 0.9954 1
O O6 4 0.4397 0.5476 0.2696 1
] | 1.768 | 0.327 | 0.4283 | 0.2218 |
MP | CdH5Br3N2 | data_[Cd4H20Br12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9656]
_cell_length_b [18.1331]
_cell_length_c [10.1116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH5Br3N2]
_chemical_formula_sum '[Cd4 H20 Br12 N8]'
_cell_volume [726.6001]
_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 0.2847 0.0690 0.6489 1
H H1 4 0.0832 0.1662 0.0466 1
H H2 4 0.1844 0.7366 0.4237 1
H H3 4 0.2011 0.6939 0.5726 1
H H4 4 0.3797 0.5867 0.4600 1
H H5 4 0.4046 0.6373 0.3239 1
Br Br6 4 0.1912 0.5173 0.6813 1
Br Br7 4 0.2473 0.5919 0.0425 1
Br Br8 4 0.3123 0.2091 0.7470 1
N N9 4 0.1652 0.6861 0.4713 1
N N10 4 0.4308 0.6387 0.4256 1
] | 2.832 | 0.099 | 0.5346 | 0.0922 |
MP | CuS2(NO7)2 | data_[Cu2S4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8233]
_cell_length_b [11.2273]
_cell_length_c [8.8054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuS2(NO7)2]
_chemical_formula_sum '[Cu2 S4 N4 O28]'
_cell_volume [674.3353]
_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
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
S S1 4 0.2370 0.6076 0.9428 1
N N2 4 0.2216 0.1534 0.1838 1
O O3 4 0.0302 0.6297 0.9243 1
O O4 4 0.0463 0.1068 0.1588 1
O O5 4 0.2420 0.2231 0.2876 1
O O6 4 0.3173 0.5617 0.4866 1
O O7 4 0.3244 0.5973 0.0920 1
O O8 4 0.3542 0.5928 0.8112 1
O O9 4 0.3724 0.6552 0.4264 1
] | 0.045 | 0.502 | 0.0347 | 0.2965 |
MP | CaZrO3 | data_[Ca4Zr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8332]
_cell_length_b [8.1069]
_cell_length_c [5.6384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaZrO3]
_chemical_formula_sum '[Ca4 Zr4 O12]'
_cell_volume [266.6359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0508 0.7500 0.9869 1
Zr Zr1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1993 0.0578 0.1966 1
O O3 4 0.0427 0.2500 0.6088 1
] | 3.826 | 0.0 | 0.6069 | 0.0 |
MP | LiCr(FeO2)4 | data_[Li2Cr2Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2794]
_cell_length_b [6.0111]
_cell_length_c [5.9607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCr(FeO2)4]
_chemical_formula_sum '[Li2 Cr2 Fe8 O16]'
_cell_volume [302.7599]
_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 0.5000 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.1192 0.5000 0.8797 1
Fe Fe3 4 0.2500 0.2500 0.5000 1
O O4 8 0.0098 0.2385 0.2506 1
O O5 4 0.2423 0.0000 0.2526 1
O O6 4 0.2493 0.0000 0.7295 1
] | 0.012 | 0.071 | 0.0122 | 0.0714 |
MP | TlFeC3NO4 | data_[Tl4Fe4C12N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.1371]
_cell_length_b [9.1371]
_cell_length_c [9.1371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [TlFeC3NO4]
_chemical_formula_sum '[Tl4 Fe4 C12 N4 O16]'
_cell_volume [762.8154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0598 0.0598 0.0598 1
Fe Fe1 4 0.0593 0.9407 0.4407 1
C C2 12 0.0622 0.9119 0.6322 1
N N3 4 0.1638 0.8362 0.3362 1
O O4 12 0.0666 0.8935 0.7589 1
O O5 4 0.2398 0.7602 0.2602 1
] | 2.653 | 0.688 | 0.5193 | 0.3628 |
MP | Er2TlCu3S5 | data_[Er8Tl4Cu12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9094]
_cell_length_b [13.8174]
_cell_length_c [16.3112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er2TlCu3S5]
_chemical_formula_sum '[Er8 Tl4 Cu12 S20]'
_cell_volume [881.0951]
_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
[
Er Er0 8 0.0000 0.1917 0.5937 1
Tl Tl1 4 0.0000 0.0709 0.2500 1
Cu Cu2 8 0.0000 0.4171 0.5409 1
Cu Cu3 4 0.0000 0.3528 0.2500 1
S S4 8 0.0000 0.1684 0.0702 1
S S5 8 0.0000 0.4385 0.1153 1
S S6 4 0.0000 0.2411 0.7500 1
] | 1.429 | 0.0 | 0.3837 | 0.0 |
MP | Li2FePHO5 | data_[Li4Fe2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4320]
_cell_length_b [5.5290]
_cell_length_c [7.6035]
_cell_angle_alpha [108.4535]
_cell_angle_beta [110.2852]
_cell_angle_gamma [93.8252]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2FePHO5]
_chemical_formula_sum '[Li4 Fe2 P2 H2 O10]'
_cell_volume [199.1446]
_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 0.2300 0.6067 0.3001 1
Li Li1 2 0.4862 0.8626 0.1572 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
Fe Fe3 1 0.0000 0.0000 0.5000 1
P P4 2 0.3285 0.6241 0.7569 1
H H5 2 0.3150 0.0947 0.3659 1
O O6 2 0.1158 0.6415 0.8509 1
O O7 2 0.1738 0.9424 0.2726 1
O O8 2 0.2635 0.7580 0.5968 1
O O9 2 0.3529 0.3368 0.6621 1
O O10 2 0.3946 0.2271 0.0746 1
] | 3.786 | 0.047 | 0.6043 | 0.0518 |
MP | ZnP2H15C4NO8 | data_[Zn4P8H60C16N4O32]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.5508]
_cell_length_b [13.9383]
_cell_length_c [10.2742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [ZnP2H15C4NO8]
_chemical_formula_sum '[Zn4 P8 H60 C16 N4 O32]'
_cell_volume [1224.3263]
_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 2 0.2815 0.1314 0.9153 1
Zn Zn1 2 0.7830 0.4249 0.0255 1
P P2 2 0.0922 0.3054 0.0376 1
P P3 2 0.2504 0.0367 0.2068 1
P P4 2 0.5925 0.2262 0.0080 1
P P5 2 0.7541 0.3861 0.3414 1
H H6 2 0.0144 0.1003 0.5737 1
H H7 2 0.0295 0.3927 0.5919 1
H H8 2 0.0766 0.1540 0.2142 1
H H9 2 0.1250 0.3661 0.7464 1
H H10 2 0.1373 0.4845 0.6752 1
H H11 2 0.1661 0.2613 0.4904 1
H H12 2 0.1832 0.4182 0.4008 1
H H13 2 0.2601 0.2328 0.6439 1
H H14 2 0.2886 0.4887 0.9859 1
H H15 2 0.3353 0.3051 0.1207 1
H H16 2 0.3752 0.2550 0.5018 1
H H17 2 0.3939 0.4130 0.4126 1
H H18 2 0.4088 0.3563 0.7596 1
H H19 2 0.4201 0.4755 0.6916 1
H H20 2 0.4511 0.1335 0.2144 1
H H21 2 0.5218 0.3794 0.6161 1
H H22 2 0.5277 0.1118 0.6315 1
H H23 2 0.5788 0.2811 0.2629 1
H H24 2 0.6071 0.1513 0.4786 1
H H25 2 0.6097 0.0262 0.5217 1
H H26 2 0.6987 0.0650 0.8059 1
H H27 2 0.7033 0.2296 0.7407 1
H H28 2 0.7755 0.0272 0.2010 1
H H29 2 0.7811 0.2622 0.5846 1
H H30 2 0.8372 0.1931 0.0718 1
H H31 2 0.8857 0.1401 0.4441 1
H H32 2 0.8858 0.0163 0.4954 1
H H33 2 0.9068 0.0560 0.7806 1
H H34 2 0.9095 0.2221 0.7146 1
H H35 2 0.9497 0.2984 0.2705 1
C C36 2 0.1305 0.4074 0.6558 1
C C37 2 0.2687 0.2739 0.5534 1
C C38 2 0.2866 0.4349 0.4610 1
C C39 2 0.4170 0.3986 0.6699 1
C C40 2 0.6176 0.0998 0.5587 1
C C41 2 0.7901 0.0463 0.7370 1
C C42 2 0.7933 0.2146 0.6690 1
C C43 2 0.8997 0.0909 0.5265 1
N N44 2 0.2757 0.3787 0.5853 1
N N45 2 0.7751 0.1129 0.6229 1
O O46 2 0.0005 0.3932 0.9909 1
O O47 2 0.1185 0.1004 0.2718 1
O O48 2 0.1479 0.2453 0.9220 1
O O49 2 0.2291 0.0662 0.7523 1
O O50 2 0.2402 0.0451 0.0593 1
O O51 2 0.2413 0.3485 0.1153 1
O O52 2 0.4151 0.0737 0.2614 1
O O53 2 0.4979 0.2344 0.1366 1
O O54 2 0.4989 0.1728 0.9017 1
O O55 2 0.6191 0.3072 0.3501 1
O O56 2 0.6460 0.3240 0.9583 1
O O57 2 0.7379 0.4457 0.4639 1
O O58 2 0.7411 0.1585 0.0372 1
O O59 2 0.7435 0.4402 0.2133 1
O O60 2 0.9164 0.3298 0.3552 1
O O61 2 0.9966 0.2440 0.1361 1
] | 4.748 | 0.066 | 0.6602 | 0.0675 |
MP | Rb4Te(MoO4)6 | data_[Rb16Te4Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.8775]
_cell_length_b [7.8868]
_cell_length_c [15.8275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb4Te(MoO4)6]
_chemical_formula_sum '[Rb16 Te4 Mo24 O96]'
_cell_volume [2371.6390]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1662 0.4602 0.2760 1
Rb Rb1 8 0.1989 0.5273 0.5585 1
Te Te2 4 0.0000 0.1199 0.2500 1
Mo Mo3 8 0.0074 0.2209 0.0253 1
Mo Mo4 8 0.1372 0.0416 0.6791 1
Mo Mo5 8 0.1398 0.0654 0.4724 1
O O6 8 0.0458 0.2456 0.6030 1
O O7 8 0.0565 0.2631 0.4315 1
O O8 8 0.0619 0.0970 0.1783 1
O O9 8 0.0656 0.0346 0.8447 1
O O10 8 0.0677 0.9682 0.5245 1
O O11 8 0.0679 0.6132 0.5666 1
O O12 8 0.0748 0.4037 0.8522 1
O O13 8 0.1669 0.1743 0.7802 1
O O14 8 0.1736 0.1602 0.6025 1
O O15 8 0.1788 0.2072 0.4276 1
O O16 8 0.1949 0.1126 0.0079 1
O O17 8 0.2014 0.8811 0.7209 1
] | 0.101 | 0.177 | 0.0649 | 0.1426 |
MP | KBePO4 | data_[K4Be4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.4568]
_cell_length_b [8.6250]
_cell_length_c [4.9888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KBePO4]
_chemical_formula_sum '[K4 Be4 P4 O16]'
_cell_volume [363.8869]
_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 0.0027 0.7921 0.7526 1
Be Be1 4 0.1815 0.5896 0.2409 1
P P2 4 0.1902 0.4185 0.7394 1
O O3 4 0.0095 0.4055 0.7384 1
O O4 4 0.2395 0.7620 0.1484 1
O O5 4 0.2466 0.5465 0.5409 1
O O6 4 0.2492 0.9606 0.5245 1
] | 5.263 | 0.0 | 0.686 | 0.0 |
MP | Ta2NbRe | data_[Ta4Nb2Re2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3962]
_cell_length_b [11.0637]
_cell_length_c [15.6615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ta2NbRe]
_chemical_formula_sum '[Ta4 Nb2 Re2]'
_cell_volume [1628.1106]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2473 0.5000 0.5000 1
Nb Nb1 2 0.0000 0.0000 0.0000 1
Re Re2 2 0.0000 0.5000 0.5000 1
] | 0.232 | 5.061 | 0.1205 | 0.9753 |
MP | Fe2P2H4O9 | data_[Fe8P8H16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [6.5339]
_cell_length_b [14.3625]
_cell_length_c [9.3959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2P2H4O9]
_chemical_formula_sum '[Fe8 P8 H16 O36]'
_cell_volume [697.2152]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1816 0.6101 0.9184 1
Fe Fe1 4 0.2963 0.2472 0.3459 1
P P2 4 0.1466 0.6870 0.5780 1
P P3 4 0.3890 0.0857 0.6475 1
H H4 4 0.0219 0.0513 0.1837 1
H H5 4 0.1650 0.5253 0.2708 1
H H6 4 0.3618 0.1029 0.0356 1
H H7 4 0.4406 0.6750 0.3175 1
O O8 4 0.0423 0.0021 0.7863 1
O O9 4 0.0559 0.7010 0.6942 1
O O10 4 0.0699 0.1618 0.1177 1
O O11 4 0.1981 0.1425 0.6565 1
O O12 4 0.3216 0.7309 0.1040 1
O O13 4 0.3272 0.5179 0.1261 1
O O14 4 0.3287 0.5946 0.6557 1
O O15 4 0.4294 0.1267 0.5150 1
O O16 4 0.4868 0.1508 0.0610 1
] | 3.901 | 0.001 | 0.6116 | 0.0024 |
MP | Na4Ca2SiP4 | data_[Na16Ca8Si4P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.2095]
_cell_length_b [15.8213]
_cell_length_c [6.9856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4Ca2SiP4]
_chemical_formula_sum '[Na16 Ca8 Si4 P16]'
_cell_volume [1017.2031]
_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 0.2086 0.2649 0.6108 1
Na Na1 4 0.2116 0.0759 0.7816 1
Na Na2 4 0.2908 0.4286 0.3124 1
Na Na3 4 0.4944 0.3552 0.7953 1
Ca Ca4 4 0.0049 0.4744 0.6139 1
Ca Ca5 4 0.2905 0.2379 0.1118 1
Si Si6 4 0.4961 0.1666 0.4996 1
P P7 4 0.0038 0.1977 0.8962 1
P P8 4 0.2034 0.4027 0.9101 1
P P9 4 0.2980 0.0952 0.3762 1
P P10 4 0.4979 0.1622 0.8282 1
] | 1.009 | 0.0 | 0.3165 | 0.0 |
MP | KSmH4(N2O7)2 | data_[K4Sm4H16N16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.0128]
_cell_length_b [11.7487]
_cell_length_c [8.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KSmH4(N2O7)2]
_chemical_formula_sum '[K4 Sm4 H16 N16 O56]'
_cell_volume [1229.7858]
_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 0.0225 0.1668 0.9120 1
Sm Sm1 4 0.2058 0.3326 0.3750 1
H H2 4 0.0169 0.5675 0.8495 1
H H3 4 0.0327 0.7002 0.8363 1
H H4 4 0.1866 0.5820 0.2915 1
H H5 4 0.1932 0.5360 0.1094 1
N N6 4 0.0992 0.9119 0.0328 1
N N7 4 0.1119 0.3910 0.6962 1
N N8 4 0.1759 0.0788 0.3844 1
N N9 4 0.2050 0.7548 0.5538 1
O O10 4 0.0196 0.3591 0.3434 1
O O11 4 0.0214 0.9478 0.1043 1
O O12 4 0.0640 0.4132 0.8265 1
O O13 4 0.1043 0.1446 0.3363 1
O O14 4 0.1308 0.2875 0.6548 1
O O15 4 0.1320 0.8097 0.0512 1
O O16 4 0.1436 0.4687 0.5977 1
O O17 4 0.1472 0.7956 0.6692 1
O O18 4 0.1521 0.9761 0.9354 1
O O19 4 0.1673 0.9740 0.3905 1
O O20 4 0.1677 0.7143 0.4249 1
O O21 4 0.1807 0.5119 0.2248 1
O O22 4 0.1981 0.2596 0.0791 1
O O23 4 0.2388 0.6279 0.9289 1
] | 3.325 | 0.0 | 0.5728 | 0.0 |
MP | La3Sb4Au3 | data_[La12Sb16Au12]
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 [I-43d]
_cell_length_a [10.2497]
_cell_length_b [10.2497]
_cell_length_c [10.2497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [La3Sb4Au3]
_chemical_formula_sum '[La12 Sb16 Au12]'
_cell_volume [1076.8030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 12 0.0000 0.2500 0.8750 1
Sb Sb1 16 0.0860 0.4140 0.5860 1
Au Au2 12 0.0000 0.2500 0.3750 1
] | 0.575 | 0.0 | 0.2246 | 0.0 |
MP | NaHoGeO4 | data_[Na4Ho4Ge4O16]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4800]
_cell_length_b [6.4844]
_cell_length_c [5.3225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaHoGeO4]
_chemical_formula_sum '[Na4 Ho4 Ge4 O16]'
_cell_volume [396.2105]
_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 0.0000 0.5000 1
Ho Ho1 4 0.2226 0.7500 0.0054 1
Ge Ge2 4 0.0979 0.2500 0.9471 1
O O3 8 0.1750 0.0419 0.7927 1
O O4 4 0.0455 0.7500 0.1716 1
O O5 4 0.1116 0.2500 0.2739 1
] | 3.614 | 0.0 | 0.593 | 0.0 |
MP | Li2Mn2V3O12 | data_[Li8Mn8V12O48]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.7737]
_cell_length_b [9.1292]
_cell_length_c [8.9822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Mn2V3O12]
_chemical_formula_sum '[Li8 Mn8 V12 O48]'
_cell_volume [1047.4482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1903 0.2248 0.2260 1
Mn Mn1 8 0.1194 0.2512 0.5289 1
V V2 8 0.1415 0.0993 0.8941 1
V V3 4 0.0000 0.4685 0.2500 1
O O4 8 0.0176 0.1500 0.9439 1
O O5 8 0.0731 0.4245 0.6315 1
O O6 8 0.0903 0.3526 0.3412 1
O O7 8 0.1611 0.0937 0.3978 1
O O8 8 0.1740 0.1611 0.7150 1
O O9 8 0.2266 0.1783 0.0219 1
] | 0.057 | 0.032 | 0.0417 | 0.0383 |
MP | NbI4 | data_[Nb8I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.8245]
_cell_length_b [14.0982]
_cell_length_c [14.8974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NbI4]
_chemical_formula_sum '[Nb8 I32]'
_cell_volume [1643.3573]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.2137 0.1234 0.3767 1
I I1 8 0.2422 0.2324 0.2264 1
I I2 8 0.2435 0.0159 0.5280 1
I I3 4 0.0000 0.0072 0.7931 1
I I4 4 0.0000 0.2539 0.4604 1
I I5 4 0.0000 0.2655 0.9482 1
I I6 4 0.0000 0.4877 0.8049 1
] | 0.478 | 0.0 | 0.199 | 0.0 |
MP | Ba9(AuO6)2 | data_[Ba36Au8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2392]
_cell_length_b [17.4955]
_cell_length_c [14.4046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba9(AuO6)2]
_chemical_formula_sum '[Ba36 Au8 O48]'
_cell_volume [1824.4000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0320 0.6420 0.6869 1
Ba Ba1 8 0.1688 0.0794 0.5512 1
Ba Ba2 8 0.1829 0.0567 0.8220 1
Ba Ba3 4 0.1079 0.7500 0.9005 1
Ba Ba4 4 0.1562 0.7500 0.1823 1
Ba Ba5 4 0.1726 0.7500 0.4365 1
Au Au6 8 0.0806 0.0838 0.0642 1
O O7 8 0.0038 0.1525 0.9520 1
O O8 8 0.0119 0.1547 0.6997 1
O O9 8 0.1626 0.5747 0.5082 1
O O10 8 0.1632 0.0199 0.1762 1
O O11 8 0.1774 0.5948 0.8768 1
O O12 4 0.0569 0.2500 0.4462 1
O O13 4 0.2042 0.2500 0.2278 1
] | 1.854 | 0.0 | 0.4385 | 0.0 |
MP | Dy2S3 | data_[Dy32S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.3237]
_cell_length_b [8.3237]
_cell_length_c [24.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Dy2S3]
_chemical_formula_sum '[Dy32 S48]'
_cell_volume [1725.1800]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 16 0.1387 0.2596 0.4612 1
Dy Dy1 8 0.0000 0.0000 0.3346 1
Dy Dy2 8 0.1188 0.2500 0.1250 1
S S3 16 0.0665 0.1798 0.5658 1
S S4 16 0.0706 0.3162 0.3559 1
S S5 16 0.0789 0.1739 0.2327 1
] | 1.909 | 0.032 | 0.4449 | 0.0383 |
MP | AgSb(SeF3)2 | data_[Ag12Sb12Se24F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.4975]
_cell_length_b [11.1118]
_cell_length_c [10.9563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgSb(SeF3)2]
_chemical_formula_sum '[Ag12 Sb12 Se24 F72]'
_cell_volume [2397.3384]
_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
[
Ag Ag0 8 0.1678 0.0216 0.6548 1
Ag Ag1 4 0.0000 0.4822 0.2500 1
Sb Sb2 4 0.0000 0.0190 0.2500 1
Sb Sb3 4 0.2500 0.2500 0.0000 1
Sb Sb4 4 0.2500 0.2500 0.5000 1
Se Se5 8 0.0453 0.3322 0.6040 1
Se Se6 8 0.0642 0.3441 0.0939 1
Se Se7 8 0.1031 0.4759 0.5377 1
F F8 8 0.0525 0.0189 0.4506 1
F F9 8 0.0832 0.0187 0.2400 1
F F10 8 0.1668 0.2136 0.5029 1
F F11 8 0.1698 0.3461 0.9024 1
F F12 8 0.1963 0.1254 0.0226 1
F F13 8 0.2056 0.3777 0.3690 1
F F14 8 0.2253 0.1371 0.3490 1
F F15 8 0.2331 0.1769 0.8262 1
F F16 4 0.0000 0.1539 0.7500 1
F F17 4 0.0000 0.1919 0.2500 1
] | 1.175 | 0.001 | 0.345 | 0.0024 |
MP | Cs5As5Se9 | data_[Cs20As20Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2098]
_cell_length_b [27.5157]
_cell_length_c [12.7917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs5As5Se9]
_chemical_formula_sum '[Cs20 As20 Se36]'
_cell_volume [2889.6316]
_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 0.0216 0.1488 0.7823 1
Cs Cs1 8 0.0538 0.0543 0.1370 1
Cs Cs2 4 0.0325 0.2500 0.1420 1
As As3 8 0.0183 0.1189 0.4169 1
As As4 8 0.0233 0.0114 0.5948 1
As As5 4 0.0952 0.2500 0.4828 1
Se Se6 8 0.1161 0.6872 0.4877 1
Se Se7 8 0.1941 0.0822 0.5524 1
Se Se8 8 0.2219 0.1543 0.3149 1
Se Se9 8 0.2332 0.5442 0.3618 1
Se Se10 4 0.2436 0.7500 0.1349 1
] | 1.285 | 0.0 | 0.3624 | 0.0 |
MP | Ba8Mn8O23 | data_[Ba16Mn16O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [19.4151]
_cell_length_b [5.7656]
_cell_length_c [10.0618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba8Mn8O23]
_chemical_formula_sum '[Ba16 Mn16 O46]'
_cell_volume [1126.3257]
_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 0.1374 0.0000 0.3314 1
Ba Ba1 4 0.2545 0.0000 0.6678 1
Ba Ba2 4 0.3765 0.0000 0.3329 1
Ba Ba3 2 0.0000 0.0000 0.0040 1
Ba Ba4 2 0.5000 0.0000 0.6662 1
Mn Mn5 4 0.0719 0.0000 0.6743 1
Mn Mn6 4 0.1754 0.0000 0.0025 1
Mn Mn7 4 0.3067 0.0000 0.0029 1
Mn Mn8 4 0.4358 0.0000 0.9997 1
O O9 8 0.1207 0.2473 0.5784 1
O O10 8 0.2443 0.2222 0.9302 1
O O11 8 0.3729 0.2244 0.0746 1
O O12 4 0.0000 0.2179 0.7243 1
O O13 4 0.1254 0.0000 0.8424 1
O O14 4 0.2459 0.0000 0.1532 1
O O15 4 0.3718 0.0000 0.8527 1
O O16 4 0.5000 0.2244 0.9253 1
O O17 2 0.5000 0.0000 0.1482 1
] | 1.039 | 0.007 | 0.3219 | 0.0115 |
MP | Ti(AlCl4)2 | data_[Ti4Al8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8776]
_cell_length_b [8.0524]
_cell_length_c [11.8605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti(AlCl4)2]
_chemical_formula_sum '[Ti4 Al8 Cl32]'
_cell_volume [1330.9737]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0025 0.7500 1
Al Al1 8 0.0877 0.2445 0.5320 1
Cl Cl2 8 0.0583 0.2275 0.1737 1
Cl Cl3 8 0.0838 0.2293 0.7132 1
Cl Cl4 8 0.1487 0.0180 0.5167 1
Cl Cl5 8 0.1595 0.4634 0.5523 1
] | 0.32 | 0.034 | 0.1514 | 0.0402 |
MP | MgSiO3 | data_[Mg32Si32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.6416]
_cell_length_b [11.6416]
_cell_length_c [11.5426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg32 Si32 O96]'
_cell_volume [1564.3282]
_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
[
Mg Mg0 16 0.1280 0.2360 0.8901 1
Mg Mg1 8 0.0000 0.0000 0.2478 1
Mg Mg2 8 0.0000 0.2500 0.1250 1
Si Si3 16 0.1253 0.2392 0.3802 1
Si Si4 8 0.0000 0.2500 0.6250 1
Si Si5 4 0.0000 0.0000 0.0000 1
Si Si6 4 0.0000 0.0000 0.5000 1
O O7 16 0.0260 0.1911 0.2923 1
O O8 16 0.0361 0.1023 0.5925 1
O O9 16 0.0430 0.2946 0.4847 1
O O10 16 0.0627 0.4129 0.1564 1
O O11 16 0.1436 0.2764 0.6796 1
O O12 16 0.1654 0.2131 0.0762 1
] | 4.953 | 0.089 | 0.6708 | 0.0849 |
MP | Cs3TmO3 | data_[Cs12Tm4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9642]
_cell_length_b [12.8974]
_cell_length_c [7.6307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3TmO3]
_chemical_formula_sum '[Cs12 Tm4 O12]'
_cell_volume [768.1472]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2105 0.5000 1
Cs Cs1 4 0.0000 0.2622 0.0000 1
Cs Cs2 4 0.1408 0.5000 0.3492 1
Tm Tm3 4 0.1702 0.0000 0.1490 1
O O4 8 0.2023 0.3665 0.7362 1
O O5 4 0.1002 0.0000 0.8591 1
] | 2.267 | 0.01 | 0.4832 | 0.0152 |
MP | Li2MnFe(BO3)2 | data_[Li2Mn1Fe1B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1628]
_cell_length_b [5.2354]
_cell_length_c [6.0312]
_cell_angle_alpha [91.0078]
_cell_angle_beta [113.1313]
_cell_angle_gamma [119.2284]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnFe(BO3)2]
_chemical_formula_sum '[Li2 Mn1 Fe1 B2 O6]'
_cell_volume [126.2936]
_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 0.4409 0.3745 0.6738 1
Li Li1 1 0.5627 0.6298 0.3276 1
Mn Mn2 1 0.8350 0.2496 0.2297 1
Fe Fe3 1 0.1611 0.7426 0.7632 1
B B4 1 0.1893 0.9233 0.2616 1
B B5 1 0.8100 0.0761 0.7394 1
O O6 1 0.0415 0.3143 0.6860 1
O O7 1 0.2444 0.2108 0.2987 1
O O8 1 0.3735 0.8656 0.1718 1
O O9 1 0.6138 0.1257 0.8206 1
O O10 1 0.7650 0.7942 0.7046 1
O O11 1 0.9627 0.6934 0.3230 1
] | 3.29 | 0.006 | 0.5703 | 0.0101 |
MP | NaBH4 | data_[Na2B2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.6627]
_cell_length_b [4.3979]
_cell_length_c [7.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NaBH4]
_chemical_formula_sum '[Na2 B2 H8]'
_cell_volume [153.7199]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0317 0.0000 0.4125 1
Na Na1 1 0.8464 0.0000 0.9225 1
B B2 1 0.6128 0.0000 0.5985 1
B B3 1 0.9328 0.5000 0.1515 1
H H4 2 0.7595 0.2305 0.6387 1
H H5 2 0.7746 0.2791 0.1593 1
H H6 1 0.0283 0.5000 0.0112 1
H H7 1 0.1417 0.5000 0.2759 1
H H8 1 0.4073 0.0000 0.6792 1
H H9 1 0.5268 0.0000 0.4367 1
] | 5.454 | 0.03 | 0.695 | 0.0364 |
MP | CrCl3 | data_[Cr4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0609]
_cell_length_b [10.4959]
_cell_length_c [6.5808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrCl3]
_chemical_formula_sum '[Cr4 Cl12]'
_cell_volume [399.5178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.1667 0.0000 1
Cl Cl1 8 0.2486 0.3203 0.2124 1
Cl Cl2 4 0.2091 0.0000 0.2131 1
] | 0.147 | 0.001 | 0.0861 | 0.0024 |
MP | K2LiTlBr6 | data_[K8Li4Tl4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0078]
_cell_length_b [11.0078]
_cell_length_c [11.0078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiTlBr6]
_chemical_formula_sum '[K8 Li4 Tl4 Br24]'
_cell_volume [1333.8341]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2523 1
] | 0.559 | 0.069 | 0.2205 | 0.0698 |
MP | K2NaMnF6 | data_[K4Na2Mn2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.8798]
_cell_length_b [5.8798]
_cell_length_c [8.7294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2NaMnF6]
_chemical_formula_sum '[K4 Na2 Mn2 F12]'
_cell_volume [301.7960]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
Na Na1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
F F3 8 0.2291 0.2291 0.0000 1
F F4 4 0.0000 0.0000 0.2416 1
] | 1.531 | 0.0 | 0.3979 | 0.0 |
MP | Li2Cr3O6 | data_[Li8Cr12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.8433]
_cell_length_b [5.1065]
_cell_length_c [10.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Cr3O6]
_chemical_formula_sum '[Li8 Cr12 O24]'
_cell_volume [447.2894]
_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 0.1582 0.4203 0.7402 1
Li Li1 4 0.4972 0.4068 0.7415 1
Cr Cr2 4 0.0865 0.0821 0.5046 1
Cr Cr3 4 0.2523 0.4130 0.0045 1
Cr Cr4 4 0.4132 0.0825 0.4902 1
O O5 4 0.0581 0.4150 0.3948 1
O O6 4 0.1163 0.2603 0.1059 1
O O7 4 0.2089 0.0973 0.8943 1
O O8 4 0.2892 0.2647 0.6054 1
O O9 4 0.3778 0.4336 0.3954 1
O O10 4 0.4532 0.2510 0.1064 1
] | 0.572 | 0.073 | 0.2238 | 0.0729 |
MP | GaPNO5 | data_[Ga2P2N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7325]
_cell_length_b [6.4050]
_cell_length_c [6.4342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [GaPNO5]
_chemical_formula_sum '[Ga2 P2 N2 O10]'
_cell_volume [191.8091]
_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
[
Ga Ga0 2 0.0000 0.0000 0.0000 1
P P1 2 0.4146 0.7500 0.7652 1
N N2 2 0.1234 0.7500 0.3918 1
O O3 4 0.2698 0.5507 0.8219 1
O O4 2 0.1632 0.7500 0.1900 1
O O5 2 0.2565 0.2500 0.1417 1
O O6 2 0.4168 0.7500 0.5139 1
] | 0.949 | 0.379 | 0.3055 | 0.2456 |
MP | RbZnPO4 | data_[Rb4Zn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.0030]
_cell_length_b [5.4986]
_cell_length_c [9.0915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [RbZnPO4]
_chemical_formula_sum '[Rb4 Zn4 P4 O16]'
_cell_volume [450.0650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0087 0.7582 0.1984 1
Rb Rb1 2 0.4982 0.2818 0.6872 1
Zn Zn2 2 0.1749 0.7532 0.5769 1
Zn Zn3 2 0.3290 0.2913 0.0919 1
P P4 2 0.1942 0.2568 0.4224 1
P P5 2 0.3079 0.7887 0.9023 1
O O6 2 0.0340 0.2735 0.4811 1
O O7 2 0.1918 0.6928 0.7893 1
O O8 2 0.1924 0.2111 0.2536 1
O O9 2 0.2743 0.0627 0.9331 1
O O10 2 0.2776 0.4984 0.4591 1
O O11 2 0.2780 0.0458 0.5026 1
O O12 2 0.2913 0.6404 0.0476 1
O O13 2 0.4658 0.7582 0.8360 1
] | 3.715 | 0.0 | 0.5997 | 0.0 |
MP | Li2Fe2SbO6 | data_[Li8Fe8Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [9.1423]
_cell_length_b [5.3568]
_cell_length_c [10.2301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Fe2SbO6]
_chemical_formula_sum '[Li8 Fe8 Sb4 O24]'
_cell_volume [501.0073]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.1147 0.2500 1
Fe Fe1 8 0.1573 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1661 0.3459 0.3917 1
O O4 8 0.0000 0.1864 0.6043 1
] | 0.014 | 0.102 | 0.0138 | 0.0943 |
MP | Co2H34N12Cl3O10 | data_[Co4H68N24Cl6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.9092]
_cell_length_b [17.6571]
_cell_length_c [6.9902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Co2H34N12Cl3O10]
_chemical_formula_sum '[Co4 H68 N24 Cl6 O20]'
_cell_volume [1099.6310]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1501 0.1066 0.0000 1
H H1 8 0.0281 0.8767 0.2763 1
H H2 8 0.0305 0.7969 0.1515 1
H H3 8 0.1120 0.1844 0.3009 1
H H4 8 0.1377 0.3802 0.3854 1
H H5 8 0.1677 0.5110 0.3512 1
H H6 8 0.1763 0.5874 0.2140 1
H H7 8 0.1860 0.0251 0.2918 1
H H8 8 0.2016 0.7201 0.3828 1
H H9 4 0.0888 0.6592 0.5000 1
N N10 8 0.0386 0.1608 0.2031 1
N N11 8 0.2389 0.5518 0.2988 1
N N12 4 0.1643 0.3722 0.0000 1
N N13 4 0.1932 0.6852 0.5000 1
Cl Cl14 4 0.1885 0.7087 0.0000 1
Cl Cl15 2 0.0000 0.0000 0.5000 1
O O16 8 0.2055 0.3411 0.1572 1
O O17 4 0.0159 0.9631 0.0000 1
O O18 4 0.0867 0.4311 0.0000 1
O O19 4 0.0897 0.4031 0.5000 1
] | 0.309 | 0.245 | 0.1478 | 0.1808 |
MP | K2AlInF6 | data_[K8Al4In4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8782]
_cell_length_b [8.8782]
_cell_length_c [8.8782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AlInF6]
_chemical_formula_sum '[K8 Al4 In4 F24]'
_cell_volume [699.8009]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2071 1
] | 3.875 | 0.057 | 0.61 | 0.0602 |
MP | Cs2KTlF6 | data_[Cs8K4Tl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.5671]
_cell_length_b [9.5671]
_cell_length_c [9.5671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KTlF6]
_chemical_formula_sum '[Cs8 K4 Tl4 F24]'
_cell_volume [875.6633]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2303 1
] | 3.605 | 0.0 | 0.5924 | 0.0 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.3433]
_cell_length_b [7.3925]
_cell_length_c [15.3381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [766.3639]
_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 0.2920 0.2408 0.0624 1
Se Se1 2 0.0000 0.0000 0.0000 1
Se Se2 2 0.0000 0.5000 0.0000 1
Se Se3 2 0.5000 0.0000 0.0000 1
Se Se4 2 0.5000 0.2971 0.2500 1
] | 0.249 | 0.641 | 0.1268 | 0.3471 |
MP | Li2V4CrCuO12 | data_[Li4V8Cr2Cu2O24]
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
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.8718]
_cell_length_b [8.5771]
_cell_length_c [5.6504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2V4CrCuO12]
_chemical_formula_sum '[Li4 V8 Cr2 Cu2 O24]'
_cell_volume [485.4261]
_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 0.2652 0.5000 1
Li Li1 2 0.0000 0.7181 0.0000 1
V V2 4 0.2196 0.5974 0.5169 1
V V3 4 0.2242 0.3898 0.0418 1
Cr Cr4 2 0.0000 0.0732 0.0000 1
Cu Cu5 2 0.0000 0.8925 0.5000 1
O O6 4 0.1010 0.8990 0.9192 1
O O7 4 0.1064 0.0879 0.3819 1
O O8 4 0.1159 0.2322 0.9348 1
O O9 4 0.1504 0.5591 0.1801 1
O O10 4 0.1566 0.4727 0.6858 1
O O11 4 0.1845 0.7879 0.5788 1
] | 0.648 | 0.076 | 0.2423 | 0.0752 |
MP | H12PtN6(ClO3)2 | data_[H12Pt1N6Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6528]
_cell_length_b [6.7539]
_cell_length_c [7.1819]
_cell_angle_alpha [100.6283]
_cell_angle_beta [114.5804]
_cell_angle_gamma [96.5658]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12PtN6(ClO3)2]
_chemical_formula_sum '[H12 Pt1 N6 Cl2 O6]'
_cell_volume [281.7556]
_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 0.0235 0.1587 0.3680 1
H H1 2 0.2314 0.3023 0.3461 1
H H2 2 0.2531 0.7483 0.9216 1
H H3 2 0.2537 0.7414 0.1539 1
H H4 2 0.2563 0.0728 0.4111 1
H H5 2 0.4141 0.9395 0.1391 1
Pt Pt6 1 0.0000 0.0000 0.0000 1
N N7 2 0.1486 0.1524 0.3192 1
N N8 2 0.2590 0.8377 0.0584 1
N N9 2 0.2835 0.6820 0.5529 1
Cl Cl10 2 0.2135 0.2531 0.9341 1
O O11 2 0.2405 0.5733 0.6614 1
O O12 2 0.3023 0.6001 0.3886 1
O O13 2 0.3082 0.8790 0.6086 1
] | 2.197 | 0.26 | 0.4761 | 0.1886 |
MP | Li19(CoO4)4 | data_[Li19Co4O16]
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
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.1837]
_cell_length_b [6.7253]
_cell_length_c [7.8692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li19(CoO4)4]
_chemical_formula_sum '[Li19 Co4 O16]'
_cell_volume [380.1772]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0215 0.2572 0.8362 1
Li Li1 2 0.4627 0.2537 0.3400 1
Li Li2 2 0.5022 0.2372 0.9803 1
Li Li3 2 0.5153 0.2460 0.6585 1
Li Li4 2 0.9976 0.2461 0.5123 1
Li Li5 2 0.9982 0.2609 0.1579 1
Li Li6 1 0.2473 0.0000 0.4141 1
Li Li7 1 0.2574 0.0000 0.7298 1
Li Li8 1 0.2645 0.5000 0.9390 1
Li Li9 1 0.7403 0.0000 0.2628 1
Li Li10 1 0.7435 0.0000 0.5817 1
Li Li11 1 0.7544 0.5000 0.0845 1
Li Li12 1 0.7569 0.5000 0.7765 1
Co Co13 1 0.2362 0.0000 0.1032 1
Co Co14 1 0.2634 0.5000 0.6175 1
Co Co15 1 0.7297 0.5000 0.3977 1
Co Co16 1 0.7764 0.0000 0.8907 1
O O17 2 0.2194 0.2432 0.0022 1
O O18 2 0.2818 0.2439 0.5336 1
O O19 2 0.7122 0.2507 0.4762 1
O O20 2 0.7897 0.2537 0.9764 1
O O21 1 0.0184 0.5000 0.7052 1
O O22 1 0.0283 0.0000 0.2673 1
O O23 1 0.4661 0.0000 0.2242 1
O O24 1 0.4757 0.5000 0.7774 1
O O25 1 0.5378 0.0000 0.7835 1
O O26 1 0.5524 0.5000 0.2424 1
O O27 1 0.9403 0.5000 0.2881 1
O O28 1 0.9691 0.0000 0.7179 1
] | 0.304 | 0.084 | 0.1461 | 0.0813 |
MP | CaBe2(PO4)2 | data_[Ca4Be8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
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 [7.8715]
_cell_length_b [8.8742]
_cell_length_c [8.4239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaBe2(PO4)2]
_chemical_formula_sum '[Ca4 Be8 P8 O32]'
_cell_volume [588.4129]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2440 0.5851 0.8872 1
Be Be1 4 0.0695 0.5792 0.2695 1
Be Be2 4 0.4296 0.1947 0.9433 1
P P3 4 0.0611 0.1979 0.9398 1
P P4 4 0.4392 0.5829 0.2638 1
O O5 4 0.0042 0.5873 0.6909 1
O O6 4 0.0560 0.1372 0.3750 1
O O7 4 0.0669 0.6925 0.4208 1
O O8 4 0.2397 0.1563 0.9957 1
O O9 4 0.2583 0.5798 0.1872 1
O O10 4 0.4370 0.6940 0.4048 1
O O11 4 0.4380 0.1333 0.3701 1
O O12 4 0.4946 0.5737 0.6869 1
] | 6.01 | 0.0 | 0.7195 | 0.0 |
MP | Sc19(RuBr7)4 | data_[Sc57Ru12Br84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ru 2.2000 1.3000 0.6610
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [15.7898]
_cell_length_b [15.7898]
_cell_length_c [19.7007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sc19(RuBr7)4]
_chemical_formula_sum '[Sc57 Ru12 Br84]'
_cell_volume [4253.6709]
_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
[
Sc Sc0 18 0.1165 0.4437 0.5593 1
Sc Sc1 9 0.0807 0.1615 0.5405 1
Sc Sc2 9 0.0893 0.1785 0.0449 1
Sc Sc3 9 0.1384 0.0692 0.1874 1
Sc Sc4 9 0.1876 0.3752 0.6984 1
Sc Sc5 3 0.0000 0.0000 0.8651 1
Ru Ru6 9 0.1319 0.0660 0.9661 1
Ru Ru7 3 0.0000 0.0000 0.0985 1
Br Br8 18 0.0141 0.2593 0.6231 1
Br Br9 18 0.0770 0.4031 0.7966 1
Br Br10 9 0.0812 0.1624 0.2734 1
Br Br11 9 0.0892 0.1784 0.7854 1
Br Br12 9 0.1650 0.0825 0.4671 1
Br Br13 9 0.1684 0.3367 0.4694 1
Br Br14 9 0.1735 0.3470 0.9526 1
Br Br15 3 0.0000 0.0000 0.6252 1
] | 0.021 | 0.0 | 0.019 | 0.0 |
MP | LiVP2H5O9 | data_[Li4V4P8H20O36]
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 [Pna2_1]
_cell_length_a [15.1398]
_cell_length_b [6.4592]
_cell_length_c [7.8691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiVP2H5O9]
_chemical_formula_sum '[Li4 V4 P8 H20 O36]'
_cell_volume [769.5294]
_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 0.0302 0.2279 0.7615 1
V V1 4 0.1909 0.9384 0.2494 1
P P2 4 0.1318 0.6331 0.9374 1
P P3 4 0.1327 0.6424 0.5655 1
H H4 4 0.0071 0.4935 0.5049 1
H H5 4 0.0949 0.2839 0.1454 1
H H6 4 0.0965 0.2848 0.3489 1
H H7 4 0.2251 0.1043 0.8522 1
H H8 4 0.2255 0.1058 0.6447 1
O O9 4 0.0713 0.4375 0.9446 1
O O10 4 0.0716 0.4416 0.5531 1
O O11 4 0.0990 0.1960 0.2475 1
O O12 4 0.1014 0.7999 0.4363 1
O O13 4 0.1019 0.7923 0.0673 1
O O14 4 0.1124 0.7395 0.7513 1
O O15 4 0.2089 0.1841 0.7487 1
O O16 4 0.2288 0.5798 0.5558 1
O O17 4 0.2295 0.5781 0.9442 1
] | 2.542 | 0.049 | 0.5094 | 0.0535 |
MP | Ta2MnO6 | data_[Ta8Mn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.1459]
_cell_length_b [5.8190]
_cell_length_c [10.8591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ta2MnO6]
_chemical_formula_sum '[Ta8 Mn4 O24]'
_cell_volume [437.4035]
_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 0.1638 0.3370 0.0780 1
Ta Ta1 2 0.0000 0.1492 0.7500 1
Ta Ta2 2 0.5000 0.3203 0.7500 1
Mn Mn3 4 0.3446 0.1768 0.4181 1
O O4 4 0.1194 0.3942 0.4515 1
O O5 4 0.1383 0.1333 0.9343 1
O O6 4 0.1654 0.1141 0.2147 1
O O7 4 0.1990 0.3705 0.7186 1
O O8 4 0.4384 0.3976 0.1215 1
O O9 4 0.4879 0.1210 0.6144 1
] | 2.071 | 0.023 | 0.4629 | 0.0295 |
MP | InPF3 | data_[In3P3F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.1652]
_cell_length_b [6.1652]
_cell_length_c [11.2888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [InPF3]
_chemical_formula_sum '[In3 P3 F9]'
_cell_volume [371.5942]
_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
[
In In0 3 0.0000 0.0000 0.4785 1
P P1 3 0.0000 0.0000 0.0059 1
F F2 9 0.0097 0.4110 0.6505 1
] | 1.225 | 0.64 | 0.3531 | 0.3468 |
MP | Cs2U2Mo3O16 | data_[Cs8U8Mo12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [10.3478]
_cell_length_b [10.3478]
_cell_length_c [16.9859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Cs2U2Mo3O16]
_chemical_formula_sum '[Cs8 U8 Mo12 O64]'
_cell_volume [1818.8135]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.2534 1
Cs Cs1 4 0.0000 0.5000 0.1528 1
U U2 8 0.1944 0.7076 0.9161 1
Mo Mo3 8 0.1572 0.6684 0.3815 1
Mo Mo4 2 0.0000 0.0000 0.0000 1
Mo Mo5 2 0.0000 0.0000 0.5000 1
O O6 8 0.0118 0.3352 0.3496 1
O O7 8 0.0158 0.2664 0.8545 1
O O8 8 0.0710 0.1193 0.4369 1
O O9 8 0.0777 0.1167 0.0621 1
O O10 8 0.1073 0.6380 0.9985 1
O O11 8 0.1738 0.6954 0.4863 1
O O12 8 0.2035 0.2341 0.6664 1
O O13 8 0.2154 0.7208 0.6648 1
] | 2.457 | 0.003 | 0.5016 | 0.0058 |
MP | ZnSn3F6 | data_[Zn1Sn3F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.8868]
_cell_length_b [12.2827]
_cell_length_c [19.3474]
_cell_angle_alpha [85.0975]
_cell_angle_beta [84.1650]
_cell_angle_gamma [62.3066]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnSn3F6]
_chemical_formula_sum '[Zn1 Sn3 F6]'
_cell_volume [2485.8759]
_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
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.0000 0.0000 0.5000 1
Sn Sn2 1 0.0000 0.5000 0.0000 1
Sn Sn3 1 0.5000 0.5000 0.0000 1
F F4 2 0.0038 0.9201 0.5984 1
F F5 2 0.0822 0.3117 0.9955 1
F F6 2 0.3946 0.5994 0.0847 1
] | 1.167 | 0.899 | 0.3437 | 0.4268 |
MP | KSmSe2 | data_[K3Sm3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3079]
_cell_length_b [4.3079]
_cell_length_c [23.0192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KSmSe2]
_chemical_formula_sum '[K3 Sm3 Se6]'
_cell_volume [369.9531]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
Sm Sm1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2365 1
] | 1.891 | 0.0 | 0.4428 | 0.0 |
MP | AlGaO3 | data_[Al8Ga8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [4.9951]
_cell_length_b [8.6250]
_cell_length_c [9.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AlGaO3]
_chemical_formula_sum '[Al8 Ga8 O24]'
_cell_volume [394.6282]
_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
[
Al Al0 4 0.1805 0.4661 0.7903 1
Al Al1 4 0.1897 0.1573 0.5847 1
Ga Ga2 4 0.1825 0.1494 0.9917 1
Ga Ga3 4 0.1863 0.8421 0.8076 1
O O4 4 0.0195 0.6793 0.9347 1
O O5 4 0.0322 0.3360 0.9324 1
O O6 4 0.0379 0.0125 0.4328 1
O O7 4 0.1486 0.8310 0.1700 1
O O8 4 0.1503 0.5080 0.2031 1
O O9 4 0.1687 0.1544 0.1970 1
] | 3.426 | 0.029 | 0.58 | 0.0354 |
MP | K2SrCl4 | data_[K8Sr4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.0759]
_cell_length_b [13.1546]
_cell_length_c [8.1754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [K2SrCl4]
_chemical_formula_sum '[K8 Sr4 Cl16]'
_cell_volume [816.9258]
_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 0.2572 0.3727 0.5033 1
K K1 2 0.3094 0.0554 0.6773 1
K K2 2 0.8204 0.4399 0.6974 1
K K3 2 0.9426 0.1896 0.0724 1
Sr Sr4 2 0.4216 0.3072 0.0504 1
Sr Sr5 2 0.7459 0.1231 0.5134 1
Cl Cl6 2 0.0995 0.4181 0.0791 1
Cl Cl7 2 0.1107 0.2392 0.7479 1
Cl Cl8 2 0.3494 0.1795 0.3153 1
Cl Cl9 2 0.5020 0.4829 0.8854 1
Cl Cl10 2 0.5716 0.0674 0.0585 1
Cl Cl11 2 0.6179 0.2426 0.7476 1
Cl Cl12 2 0.7785 0.3071 0.3168 1
Cl Cl13 2 0.9732 0.0063 0.3639 1
] | 5.235 | 0.027 | 0.6847 | 0.0335 |
MP | YSeF | data_[Y4Se4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7197]
_cell_length_b [5.7393]
_cell_length_c [5.8080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YSeF]
_chemical_formula_sum '[Y4 Se4 F4]'
_cell_volume [257.3258]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1823 0.7500 0.1277 1
Se Se1 4 0.1700 0.2500 0.1186 1
F F2 4 0.0361 0.2500 0.6332 1
] | 1.579 | 0.103 | 0.4043 | 0.095 |
MP | Li2FeSiO4 | data_[Li4Fe2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.4683]
_cell_length_b [4.4683]
_cell_length_c [8.6140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li2FeSiO4]
_chemical_formula_sum '[Li4 Fe2 Si2 O8]'
_cell_volume [171.9863]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
Si Si2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2134 0.7866 0.1117 1
] | 3.236 | 0.015 | 0.5663 | 0.021 |
MP | Tl2Pb2O7 | data_[Tl16Pb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8741]
_cell_length_b [10.8741]
_cell_length_c [10.8741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tl2Pb2O7]
_chemical_formula_sum '[Tl16 Pb16 O56]'
_cell_volume [1285.8094]
_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
[
Tl Tl0 16 0.1250 0.1250 0.1250 1
Pb Pb1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2795 1
O O3 8 0.0000 0.0000 0.0000 1
] | 0.038 | 0.072 | 0.0304 | 0.0722 |
MP | LiTiV2O6 | data_[Li1Ti1V2O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.9793]
_cell_length_b [6.0003]
_cell_length_c [6.5728]
_cell_angle_alpha [101.4516]
_cell_angle_beta [103.0242]
_cell_angle_gamma [90.8632]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTiV2O6]
_chemical_formula_sum '[Li1 Ti1 V2 O6]'
_cell_volume [111.9783]
_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 0.6706 0.8357 0.3357 1
Ti Ti1 1 0.3522 0.6368 0.6930 1
V V2 1 0.0178 0.0261 0.9733 1
V V3 1 0.6550 0.3346 0.3334 1
O O4 1 0.1333 0.1001 0.2952 1
O O5 1 0.1817 0.5729 0.3699 1
O O6 1 0.4866 0.2320 0.9971 1
O O7 1 0.5018 0.7968 0.9897 1
O O8 1 0.8284 0.4328 0.6679 1
O O9 1 0.8386 0.8702 0.6768 1
] | 1.062 | 0.082 | 0.3259 | 0.0798 |
MP | LaH13C3S3O11 | data_[La2H26C6S6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2887]
_cell_length_b [10.2339]
_cell_length_c [13.1796]
_cell_angle_alpha [98.5963]
_cell_angle_beta [91.4487]
_cell_angle_gamma [104.0171]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaH13C3S3O11]
_chemical_formula_sum '[La2 H26 C6 S6 O22]'
_cell_volume [682.9093]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0289 0.5752 0.7437 1
H H1 2 0.0375 0.1227 0.4813 1
H H2 2 0.0708 0.3371 0.0249 1
H H3 2 0.0842 0.9754 0.0894 1
H H4 2 0.1190 0.1548 0.7510 1
H H5 2 0.2306 0.6670 0.9807 1
H H6 2 0.2495 0.9258 0.4471 1
H H7 2 0.2815 0.9254 0.5841 1
H H8 2 0.3191 0.1108 0.0436 1
H H9 2 0.3620 0.2430 0.6754 1
H H10 2 0.4210 0.9737 0.0915 1
H H11 2 0.4484 0.1333 0.7557 1
H H12 2 0.4708 0.3984 0.3956 1
H H13 2 0.4790 0.4467 0.6094 1
C C14 2 0.1685 0.8770 0.5117 1
C C15 2 0.2845 0.0393 0.0989 1
C C16 2 0.3265 0.2044 0.7482 1
S S17 2 0.1845 0.7045 0.4887 1
S S18 2 0.3320 0.1354 0.2247 1
S S19 2 0.4204 0.3462 0.8488 1
O O20 2 0.0365 0.6397 0.5694 1
O O21 2 0.0567 0.6473 0.3847 1
O O22 2 0.0866 0.6765 0.9363 1
O O23 2 0.1399 0.2194 0.2289 1
O O24 2 0.2370 0.4322 0.8380 1
O O25 2 0.2910 0.0389 0.2974 1
O O26 2 0.3084 0.5834 0.1671 1
O O27 2 0.3979 0.7782 0.7669 1
O O28 2 0.4016 0.2950 0.9479 1
O O29 2 0.4611 0.6993 0.4947 1
O O30 2 0.4880 0.4634 0.3462 1
] | 4.321 | 0.156 | 0.6368 | 0.1299 |
MP | NaCo2O3 | data_[Na2Co4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8873]
_cell_length_b [5.1760]
_cell_length_c [5.9708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaCo2O3]
_chemical_formula_sum '[Na2 Co4 O6]'
_cell_volume [158.7524]
_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 0.4986 0.5065 0.8271 1
Co Co1 2 0.1615 0.4825 0.1731 1
Co Co2 2 0.1691 0.9939 0.4957 1
O O3 2 0.1078 0.0996 0.1707 1
O O4 2 0.1135 0.6197 0.4568 1
O O5 2 0.4853 0.0369 0.7771 1
] | 0.911 | 0.068 | 0.2982 | 0.069 |
MP | InP2H9(NO4)2 | data_[In4P8H36N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3357]
_cell_length_b [17.7031]
_cell_length_c [6.7554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.5498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [InP2H9(NO4)2]
_chemical_formula_sum '[In4 P8 H36 N8 O32]'
_cell_volume [809.1827]
_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 0.2277 0.8752 0.7077 1
P P1 4 0.2159 0.6707 0.7536 1
P P2 4 0.2889 0.9209 0.2570 1
H H3 4 0.0637 0.1924 0.6381 1
H H4 4 0.1012 0.3720 0.4462 1
H H5 4 0.1972 0.4632 0.8032 1
H H6 4 0.2899 0.4659 0.5338 1
H H7 4 0.3262 0.4418 0.1365 1
H H8 4 0.3553 0.7124 0.3068 1
H H9 4 0.3669 0.2688 0.0698 1
H H10 4 0.4496 0.4823 0.0620 1
H H11 4 0.4862 0.2164 0.0208 1
N N12 4 0.3142 0.4798 0.0064 1
N N13 4 0.4435 0.2703 0.0091 1
O O14 4 0.0200 0.4247 0.4655 1
O O15 4 0.0444 0.3749 0.0024 1
O O16 4 0.1906 0.3254 0.4631 1
O O17 4 0.1912 0.0015 0.1725 1
O O18 4 0.2086 0.1251 0.5042 1
O O19 4 0.2250 0.8742 0.3819 1
O O20 4 0.2313 0.2479 0.1776 1
O O21 4 0.4050 0.6242 0.8843 1
] | 3.715 | 0.009 | 0.5997 | 0.014 |
MP | LiCoPO4 | data_[Li18Co18P18O72]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [14.9658]
_cell_length_b [14.9658]
_cell_length_c [7.8977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li18 Co18 P18 O72]'
_cell_volume [1531.9095]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0098 0.6903 0.4974 1
Li Li1 6 0.0109 0.3501 0.5721 1
Li Li2 2 0.0000 0.0000 0.4094 1
Li Li3 2 0.3333 0.6667 0.1624 1
Li Li4 2 0.3333 0.6667 0.6634 1
Co Co5 6 0.0911 0.8706 0.8124 1
Co Co6 6 0.1139 0.5775 0.7502 1
Co Co7 6 0.2014 0.4482 0.2623 1
P P8 6 0.0951 0.8706 0.2093 1
P P9 6 0.1075 0.5759 0.3598 1
P P10 6 0.2033 0.4436 0.8619 1
O O11 6 0.0142 0.5578 0.2497 1
O O12 6 0.0191 0.8947 0.3075 1
O O13 6 0.0266 0.2229 0.1681 1
O O14 6 0.0433 0.8132 0.0425 1
O O15 6 0.1047 0.4725 0.4011 1
O O16 6 0.1051 0.6303 0.5262 1
O O17 6 0.1178 0.7987 0.3218 1
O O18 6 0.1264 0.3474 0.7561 1
O O19 6 0.1387 0.6943 0.8975 1
O O20 6 0.1476 0.4400 0.0305 1
O O21 6 0.2095 0.6493 0.2637 1
O O22 6 0.2267 0.5428 0.7611 1
] | 2.903 | 0.074 | 0.5404 | 0.0737 |
MP | ZnC2S2(OF)2 | data_[Zn1C2S2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4568]
_cell_length_b [4.5917]
_cell_length_c [10.2965]
_cell_angle_alpha [84.9914]
_cell_angle_beta [79.4497]
_cell_angle_gamma [64.4022]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnC2S2(OF)2]
_chemical_formula_sum '[Zn1 C2 S2 O2 F2]'
_cell_volume [186.8053]
_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
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
C C1 2 0.2361 0.2139 0.3234 1
S S2 2 0.2604 0.2725 0.1537 1
O O3 2 0.3690 0.7386 0.8817 1
F F4 2 0.0676 0.7643 0.6214 1
] | 1.336 | 1.216 | 0.3701 | 0.5072 |
MP | Li4Fe3Ni2Sb3O16 | data_[Li8Fe6Ni4Sb6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5941]
_cell_length_b [6.1068]
_cell_length_c [9.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Fe3Ni2Sb3O16]
_chemical_formula_sum '[Li8 Fe6 Ni4 Sb6 O32]'
_cell_volume [635.0823]
_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 0.0080 0.0000 0.4931 1
Li Li1 2 0.0101 0.0000 0.0091 1
Li Li2 2 0.1717 0.5000 0.6007 1
Li Li3 2 0.3377 0.0000 0.1270 1
Fe Fe4 4 0.0836 0.2542 0.2849 1
Fe Fe5 2 0.1681 0.0000 0.7826 1
Ni Ni6 2 0.1576 0.5000 0.0256 1
Ni Ni7 2 0.3264 0.0000 0.4888 1
Sb Sb8 4 0.4153 0.2475 0.7843 1
Sb Sb9 2 0.3289 0.5000 0.2852 1
O O10 4 0.0741 0.2368 0.8932 1
O O11 4 0.2438 0.2786 0.1623 1
O O12 4 0.2607 0.2283 0.6709 1
O O13 4 0.4158 0.2654 0.3995 1
O O14 2 0.0181 0.5000 0.1666 1
O O15 2 0.1588 0.0000 0.3954 1
O O16 2 0.1696 0.5000 0.3983 1
O O17 2 0.3363 0.0000 0.8983 1
O O18 2 0.3449 0.5000 0.8963 1
O O19 2 0.4856 0.0000 0.6677 1
O O20 2 0.4952 0.5000 0.1882 1
O O21 2 0.4965 0.5000 0.6791 1
] | 0.43 | 0.075 | 0.1855 | 0.0745 |
MP | Ca2SiSe4 | data_[Ca8Si4Se16]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4494]
_cell_length_b [8.5832]
_cell_length_c [6.5968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2SiSe4]
_chemical_formula_sum '[Ca8 Si4 Se16]'
_cell_volume [818.1573]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Ca Ca1 4 0.2306 0.2500 0.5113 1
Si Si2 4 0.0901 0.7500 0.5971 1
Se Se3 8 0.1651 0.5376 0.7376 1
Se Se4 4 0.0585 0.2500 0.2719 1
Se Se5 4 0.0930 0.7500 0.2508 1
] | 2.402 | 0.007 | 0.4964 | 0.0115 |
MP | Li2TiMn2O6 | data_[Li12Ti6Mn12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0802]
_cell_length_b [10.3342]
_cell_length_c [8.8709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2TiMn2O6]
_chemical_formula_sum '[Li12 Ti6 Mn12 O36]'
_cell_volume [730.4607]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1319 0.2327 0.8951 1
Li Li1 4 0.1969 0.7295 0.9194 1
Li Li2 4 0.4457 0.2220 0.8812 1
Ti Ti3 4 0.3385 0.5134 0.1756 1
Ti Ti4 2 0.0000 0.0000 0.0000 1
Mn Mn5 4 0.0066 0.0050 0.3381 1
Mn Mn6 4 0.3274 0.0027 0.9938 1
Mn Mn7 4 0.3361 0.0021 0.3300 1
O O8 4 0.0811 0.6067 0.3680 1
O O9 4 0.1143 0.6018 0.7214 1
O O10 4 0.1153 0.5989 0.0462 1
O O11 4 0.2050 0.1029 0.0814 1
O O12 4 0.2397 0.1055 0.7844 1
O O13 4 0.2465 0.0983 0.4551 1
O O14 4 0.4205 0.6099 0.3856 1
O O15 4 0.4437 0.5901 0.7140 1
O O16 4 0.4489 0.6095 0.0725 1
] | 1.111 | 0.087 | 0.3344 | 0.0835 |
MP | Ba5(In2Sb3)2 | data_[Ba20In16Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [14.6995]
_cell_length_b [18.6066]
_cell_length_c [8.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ba5(In2Sb3)2]
_chemical_formula_sum '[Ba20 In16 Sb24]'
_cell_volume [2306.3385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1636 0.2492 0.2398 1
Ba Ba1 4 0.0000 0.2517 0.7391 1
Ba Ba2 4 0.1502 0.0000 0.2627 1
Ba Ba3 2 0.0000 0.0000 0.7088 1
Ba Ba4 2 0.0000 0.5000 0.0713 1
In In5 8 0.1547 0.4219 0.5672 1
In In6 8 0.1849 0.0813 0.8978 1
Sb Sb7 8 0.1647 0.3707 0.9054 1
Sb Sb8 8 0.1722 0.1324 0.5769 1
Sb Sb9 4 0.0000 0.1239 0.0556 1
Sb Sb10 4 0.0000 0.3667 0.3979 1
] | 0.451 | 0.0 | 0.1915 | 0.0 |
MP | CeSe2 | data_[Ce12Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.4570]
_cell_length_b [7.9043]
_cell_length_c [7.4882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce12 Se24]'
_cell_volume [1191.4437]
_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
[
Ce Ce0 8 0.1621 0.1417 0.3275 1
Ce Ce1 4 0.0000 0.3599 0.7500 1
Se Se2 8 0.0733 0.3779 0.4603 1
Se Se3 8 0.0926 0.1284 0.9614 1
Se Se4 8 0.2411 0.1020 0.6799 1
] | 0.556 | 0.137 | 0.2197 | 0.1179 |
MP | ZrHgH10C6O17 | data_[Zr4Hg4H40C24O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0730]
_cell_length_b [17.0936]
_cell_length_c [10.1267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrHgH10C6O17]
_chemical_formula_sum '[Zr4 Hg4 H40 C24 O68]'
_cell_volume [1513.2916]
_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 0.1967 0.5948 0.8930 1
Hg Hg1 4 0.4387 0.1232 0.0175 1
H H2 4 0.0168 0.2056 0.3004 1
H H3 4 0.0771 0.1040 0.1120 1
H H4 4 0.0776 0.7226 0.0198 1
H H5 4 0.0809 0.5992 0.3483 1
H H6 4 0.1099 0.0640 0.3225 1
H H7 4 0.1156 0.0556 0.4833 1
H H8 4 0.1431 0.2317 0.4314 1
H H9 4 0.2383 0.7496 0.4933 1
H H10 4 0.3393 0.2105 0.6147 1
H H11 4 0.4072 0.1930 0.4913 1
C C12 4 0.0869 0.0932 0.8582 1
C C13 4 0.1524 0.1132 0.7361 1
C C14 4 0.3017 0.5951 0.2065 1
C C15 4 0.3589 0.6531 0.6850 1
C C16 4 0.3928 0.5642 0.6979 1
C C17 4 0.4461 0.6221 0.1645 1
O O18 4 0.0275 0.1134 0.1869 1
O O19 4 0.0332 0.2386 0.3827 1
O O20 4 0.0542 0.1034 0.6184 1
O O21 4 0.0563 0.5791 0.6750 1
O O22 4 0.1493 0.7153 0.9580 1
O O23 4 0.1534 0.0321 0.4091 1
O O24 4 0.1721 0.0910 0.9790 1
O O25 4 0.1906 0.5733 0.1052 1
O O26 4 0.2859 0.1369 0.7550 1
O O27 4 0.2928 0.6801 0.7719 1
O O28 4 0.2970 0.5974 0.3284 1
O O29 4 0.3406 0.2300 0.5236 1
O O30 4 0.3469 0.5307 0.7926 1
O O31 4 0.3928 0.6929 0.5928 1
O O32 4 0.4290 0.6227 0.0339 1
O O33 4 0.4355 0.1436 0.2486 1
O O34 4 0.4577 0.5308 0.6187 1
] | 3.213 | 0.078 | 0.5646 | 0.0768 |
MP | Sr2MnNbO6 | data_[Sr4Mn2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8494]
_cell_length_b [7.9490]
_cell_length_c [5.7076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2MnNbO6]
_chemical_formula_sum '[Sr4 Mn2 Nb2 O12]'
_cell_volume [260.6591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2523 0.5000 1
Mn Mn1 2 0.0000 0.5000 0.0000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0000 0.2539 0.0000 1
O O4 4 0.1951 0.0000 0.4713 1
O O5 4 0.2046 0.5000 0.9178 1
] | 1.202 | 0.0 | 0.3494 | 0.0 |
MP | YHSO5 | data_[Y8H8S8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [8.0503]
_cell_length_b [11.1269]
_cell_length_c [11.1370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.3474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YHSO5]
_chemical_formula_sum '[Y8 H8 S8 O40]'
_cell_volume [737.2922]
_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
[
Y Y0 4 0.2102 0.5642 0.8727 1
Y Y1 4 0.2802 0.0763 0.0919 1
H H2 4 0.0459 0.6114 0.3769 1
H H3 4 0.4576 0.0862 0.6404 1
S S4 4 0.1332 0.6700 0.1352 1
S S5 4 0.4107 0.1910 0.8667 1
O O6 4 0.0299 0.0394 0.1298 1
O O7 4 0.0477 0.0955 0.3992 1
O O8 4 0.0974 0.7014 0.6566 1
O O9 4 0.1216 0.6692 0.9968 1
O O10 4 0.2323 0.1286 0.8519 1
O O11 4 0.3177 0.2390 0.7070 1
O O12 4 0.3537 0.6257 0.2826 1
O O13 4 0.4079 0.6044 0.5742 1
O O14 4 0.4832 0.5089 0.8590 1
O O15 4 0.4981 0.2081 0.4825 1
] | 5.527 | 0.003 | 0.6983 | 0.0058 |
MP | CaMn2O4 | data_[Ca8Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.9264]
_cell_length_b [5.6564]
_cell_length_c [11.7453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaMn2O4]
_chemical_formula_sum '[Ca8 Mn16 O32]'
_cell_volume [725.8799]
_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
[
Ca Ca0 4 0.2468 0.5106 0.7515 1
Ca Ca1 2 0.0000 0.2106 0.5000 1
Ca Ca2 2 0.0000 0.2715 0.0000 1
Mn Mn3 4 0.0256 0.9995 0.7688 1
Mn Mn4 4 0.0309 0.5073 0.2729 1
Mn Mn5 4 0.2224 0.7415 0.0194 1
Mn Mn6 4 0.2232 0.7501 0.5161 1
O O7 4 0.0873 0.2634 0.6791 1
O O8 4 0.0893 0.2450 0.1802 1
O O9 4 0.0897 0.7481 0.6734 1
O O10 4 0.0957 0.7608 0.1786 1
O O11 4 0.1537 0.0031 0.9276 1
O O12 4 0.1539 0.4863 0.4279 1
O O13 4 0.1627 0.4844 0.9293 1
O O14 4 0.1649 0.0084 0.4263 1
] | 1.666 | 0.077 | 0.4156 | 0.076 |
MP | Mo8N6O31 | data_[Mo16N12O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9592]
_cell_length_b [11.9888]
_cell_length_c [15.7144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo8N6O31]
_chemical_formula_sum '[Mo16 N12 O62]'
_cell_volume [1758.7622]
_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
[
Mo Mo0 4 0.0838 0.2448 0.9621 1
Mo Mo1 4 0.1221 0.5396 0.4288 1
Mo Mo2 4 0.2248 0.5878 0.6553 1
Mo Mo3 4 0.4218 0.1254 0.0412 1
N N4 4 0.1714 0.2073 0.2983 1
N N5 4 0.2279 0.5010 0.1968 1
N N6 4 0.2739 0.5912 0.9601 1
O O7 4 0.0187 0.1328 0.4865 1
O O8 4 0.0292 0.7242 0.6761 1
O O9 4 0.0327 0.6300 0.5154 1
O O10 4 0.0514 0.2366 0.7633 1
O O11 4 0.0592 0.0173 0.1558 1
O O12 4 0.1961 0.6424 0.3847 1
O O13 4 0.2036 0.1798 0.3786 1
O O14 4 0.2038 0.0922 0.9134 1
O O15 4 0.2536 0.2290 0.0519 1
O O16 4 0.2653 0.5102 0.5592 1
O O17 4 0.2814 0.7227 0.6570 1
O O18 4 0.3685 0.5310 0.7647 1
O O19 4 0.4801 0.6324 0.3452 1
O O20 4 0.4820 0.2324 0.9910 1
O O21 4 0.4847 0.5717 0.8227 1
O O22 2 0.5000 0.0000 0.0000 1
] | 0.173 | 1.109 | 0.0972 | 0.4818 |
MP | LiNd(PO3)4 | data_[Li4Nd4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6966]
_cell_length_b [7.1761]
_cell_length_c [9.9161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiNd(PO3)4]
_chemical_formula_sum '[Li4 Nd4 P16 O48]'
_cell_volume [956.0877]
_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 0.2967 0.7500 1
Nd Nd1 4 0.0000 0.2019 0.2500 1
P P2 8 0.1384 0.4455 0.1140 1
P P3 8 0.1476 0.1556 0.6981 1
O O4 8 0.0676 0.4941 0.9301 1
O O5 8 0.0748 0.0942 0.7317 1
O O6 8 0.1132 0.7142 0.6800 1
O O7 8 0.1274 0.1135 0.5326 1
O O8 8 0.1586 0.3783 0.7305 1
O O9 8 0.2447 0.4152 0.1478 1
] | 5.979 | 0.0 | 0.7182 | 0.0 |
MP | Pr3Sb4Au3 | data_[Pr12Sb16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.1578]
_cell_length_b [10.1578]
_cell_length_c [10.1578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr3Sb4Au3]
_chemical_formula_sum '[Pr12 Sb16 Au12]'
_cell_volume [1048.0940]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 12 0.0000 0.2500 0.3750 1
Sb Sb1 16 0.0874 0.0874 0.0874 1
Au Au2 12 0.0000 0.2500 0.8750 1
] | 0.506 | 0.0 | 0.2067 | 0.0 |
MP | Li6V5SbO12 | data_[Li12V10Sb2O24]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.4497]
_cell_length_b [9.0787]
_cell_length_c [10.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li6V5SbO12]
_chemical_formula_sum '[Li12 V10 Sb2 O24]'
_cell_volume [513.0727]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2369 0.3341 0.2157 1
Li Li1 4 0.2377 0.0000 0.2103 1
V V2 4 0.0000 0.1708 0.0000 1
V V3 4 0.0000 0.3396 0.5000 1
V V4 2 0.0000 0.5000 0.0000 1
Sb Sb5 2 0.0000 0.0000 0.5000 1
O O6 8 0.1306 0.3265 0.8871 1
O O7 8 0.1894 0.1636 0.6011 1
O O8 4 0.1208 0.0000 0.8929 1
O O9 4 0.2198 0.5000 0.6065 1
] | 0.835 | 0.085 | 0.2832 | 0.082 |
MP | K4PH5Se3O16 | data_[K8P2H10Se6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7846]
_cell_length_b [7.8475]
_cell_length_c [15.1819]
_cell_angle_alpha [87.9799]
_cell_angle_beta [86.0113]
_cell_angle_gamma [71.0693]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4PH5Se3O16]
_chemical_formula_sum '[K8 P2 H10 Se6 O32]'
_cell_volume [875.0971]
_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 0.1888 0.3371 0.3298 1
K K1 2 0.1939 0.3315 0.8318 1
K K2 2 0.2586 0.7797 0.4824 1
K K3 2 0.2603 0.7794 0.9857 1
P P4 2 0.2759 0.8089 0.2314 1
H H5 2 0.0075 0.0818 0.8172 1
H H6 2 0.0657 0.0352 0.3130 1
H H7 2 0.4260 0.0230 0.1301 1
H H8 2 0.4291 0.0283 0.6284 1
H H9 2 0.4697 0.5310 0.2522 1
Se Se10 2 0.2179 0.2774 0.5639 1
Se Se11 2 0.2185 0.2751 0.0650 1
Se Se12 2 0.2759 0.8006 0.7338 1
O O13 2 0.0912 0.3473 0.1564 1
O O14 2 0.0918 0.3473 0.6561 1
O O15 2 0.1056 0.8133 0.6687 1
O O16 2 0.1134 0.8113 0.1741 1
O O17 2 0.1347 0.1512 0.0048 1
O O18 2 0.1355 0.1516 0.5045 1
O O19 2 0.1988 0.9438 0.3096 1
O O20 2 0.2001 0.9557 0.8132 1
O O21 2 0.2706 0.4341 0.5032 1
O O22 2 0.2721 0.4318 0.0044 1
O O23 2 0.3437 0.6169 0.2764 1
O O24 2 0.3516 0.5967 0.7827 1
O O25 2 0.4286 0.8450 0.1750 1
O O26 2 0.4354 0.1383 0.0975 1
O O27 2 0.4369 0.1430 0.5962 1
O O28 2 0.4456 0.8350 0.6698 1
] | 3.794 | 0.0 | 0.6048 | 0.0 |
MP | CoH4(BrO)2 | data_[Co2H8Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9729]
_cell_length_b [8.7476]
_cell_length_c [3.8112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoH4(BrO)2]
_chemical_formula_sum '[Co2 H8 Br4 O4]'
_cell_volume [260.6691]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0873 0.2983 0.1444 1
Br Br2 4 0.2372 0.0000 0.5913 1
O O3 4 0.0000 0.2321 0.0000 1
] | 0.666 | 0.084 | 0.2465 | 0.0813 |
MP | Li2TiV3O8 | data_[Li4Ti2V6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4256]
_cell_length_b [5.9338]
_cell_length_c [6.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2TiV3O8]
_chemical_formula_sum '[Li4 Ti2 V6 O16]'
_cell_volume [307.0631]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Ti Ti1 2 0.0000 0.0000 0.5000 1
V V2 4 0.2500 0.2500 0.5000 1
V V3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0063 0.2554 0.2967 1
O O5 4 0.2293 0.0000 0.7135 1
O O6 4 0.2320 0.5000 0.7145 1
] | 0.836 | 0.069 | 0.2834 | 0.0698 |
MP | NdPO4 | data_[Nd4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4537]
_cell_length_b [7.0425]
_cell_length_c [8.2012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdPO4]
_chemical_formula_sum '[Nd4 P4 O16]'
_cell_volume [302.1955]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1873 0.1566 0.2844 1
P P1 4 0.3084 0.6607 0.1974 1
O O2 4 0.1173 0.6687 0.6184 1
O O3 4 0.1878 0.5042 0.2504 1
O O4 4 0.3387 0.6013 0.0300 1
O O5 4 0.4152 0.2105 0.1247 1
] | 5.679 | 0.0 | 0.7052 | 0.0 |
MP | Li2CrP4(H2O3)6 | data_[Li4Cr2P8H24O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0598]
_cell_length_b [11.5860]
_cell_length_c [8.9365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2CrP4(H2O3)6]
_chemical_formula_sum '[Li4 Cr2 P8 H24 O36]'
_cell_volume [757.6712]
_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 0.0187 0.2500 0.5695 1
Li Li1 2 0.2465 0.7500 0.9093 1
Cr Cr2 2 0.4707 0.2500 0.7373 1
P P3 4 0.2877 0.5150 0.6433 1
P P4 4 0.3040 0.0020 0.1625 1
H H5 4 0.0588 0.1831 0.8685 1
H H6 4 0.0876 0.1821 0.2844 1
H H7 4 0.1722 0.5166 0.3352 1
H H8 4 0.2489 0.5098 0.8722 1
H H9 4 0.3913 0.1816 0.9878 1
H H10 4 0.4189 0.6832 0.4930 1
O O11 4 0.1642 0.0347 0.2368 1
O O12 4 0.1909 0.5854 0.4875 1
O O13 4 0.2485 0.5699 0.7870 1
O O14 4 0.2600 0.1144 0.6346 1
O O15 4 0.2635 0.0761 0.0099 1
O O16 4 0.3112 0.6256 0.1341 1
O O17 4 0.4966 0.0441 0.3080 1
O O18 2 0.0155 0.2500 0.2868 1
O O19 2 0.0155 0.2500 0.7953 1
O O20 2 0.4572 0.2500 0.9698 1
O O21 2 0.4862 0.7500 0.4790 1
] | 2.422 | 0.035 | 0.4983 | 0.0411 |
MP | TiF2 | data_[Ti4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1931]
_cell_length_b [5.1931]
_cell_length_c [5.1931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiF2]
_chemical_formula_sum '[Ti4 F8]'
_cell_volume [140.0529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
] | 0.436 | 0.248 | 0.1872 | 0.1824 |
MP | Ba2GeO4 | data_[Ba16Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2526]
_cell_length_b [11.1597]
_cell_length_c [11.1185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2GeO4]
_chemical_formula_sum '[Ba16 Ge8 O32]'
_cell_volume [1144.5604]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0878 0.5716 0.2943 1
Ba Ba1 4 0.1807 0.5789 0.9278 1
Ba Ba2 4 0.3412 0.5846 0.5898 1
Ba Ba3 4 0.3688 0.2088 0.5770 1
Ge Ge4 4 0.0267 0.2028 0.9281 1
Ge Ge5 4 0.4557 0.5773 0.2012 1
O O6 4 0.0461 0.6422 0.7128 1
O O7 4 0.0764 0.1429 0.4153 1
O O8 4 0.1248 0.7025 0.4807 1
O O9 4 0.1687 0.1140 0.9986 1
O O10 4 0.2841 0.5159 0.1467 1
O O11 4 0.4180 0.5402 0.8241 1
O O12 4 0.4560 0.6014 0.3610 1
O O13 4 0.4955 0.7114 0.1247 1
] | 3.49 | 0.027 | 0.5845 | 0.0335 |
MP | Cr2H2Pb4ClO10F | data_[Cr4H4Pb8Cl2O20F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7172]
_cell_length_b [7.0039]
_cell_length_c [11.9531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cr2H2Pb4ClO10F]
_chemical_formula_sum '[Cr4 H4 Pb8 Cl2 O20 F2]'
_cell_volume [646.0697]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.6471 0.4979 1
Cr Cr1 2 0.0000 0.6476 0.0019 1
H H2 4 0.2041 0.8443 0.2490 1
Pb Pb3 4 0.2497 0.5804 0.7497 1
Pb Pb4 2 0.0000 0.1236 0.6010 1
Pb Pb5 2 0.0000 0.1240 0.9010 1
Cl Cl6 2 0.0000 0.0769 0.2306 1
O O7 4 0.1736 0.7818 0.5109 1
O O8 4 0.1742 0.7816 0.9881 1
O O9 4 0.1884 0.2326 0.7503 1
O O10 2 0.0000 0.4912 0.8922 1
O O11 2 0.0000 0.4916 0.6081 1
O O12 2 0.0000 0.5271 0.3758 1
O O13 2 0.0000 0.5288 0.1241 1
F F14 2 0.0000 0.8714 0.7498 1
] | 2.067 | 0.0 | 0.4625 | 0.0 |
MP | TbBiTe3 | data_[Tb3Bi3Te9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4153]
_cell_length_b [4.4153]
_cell_length_c [31.6304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbBiTe3]
_chemical_formula_sum '[Tb3 Bi3 Te9]'
_cell_volume [534.0202]
_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
[
Tb Tb0 3 0.0000 0.0000 0.6014 1
Bi Bi1 3 0.0000 0.0000 0.3993 1
Te Te2 3 0.0000 0.0000 0.2165 1
Te Te3 3 0.0000 0.0000 0.7863 1
Te Te4 3 0.0000 0.0000 0.9963 1
] | 1.038 | 0.027 | 0.3217 | 0.0335 |
MP | TiNCl | data_[Ti2N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.2754]
_cell_length_b [3.9667]
_cell_length_c [8.4025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TiNCl]
_chemical_formula_sum '[Ti2 N2 Cl2]'
_cell_volume [109.1679]
_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 0.0000 0.5000 0.9083 1
N N1 2 0.0000 0.0000 0.9546 1
Cl Cl2 2 0.0000 0.0000 0.3109 1
] | 0.564 | 0.0 | 0.2218 | 0.0 |
MP | LiB6C | data_[Li4B24C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.7046]
_cell_length_b [9.0149]
_cell_length_c [5.6516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LiB6C]
_chemical_formula_sum '[Li4 B24 C4]'
_cell_volume [239.6967]
_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 0.5000 0.2076 0.6796 1
B B1 8 0.3062 0.0977 1.0000 1
B B2 4 0.0000 0.1689 0.1618 1
B B3 4 0.0000 0.1694 0.8371 1
B B4 4 0.1829 0.0000 0.7423 1
B B5 4 0.1835 0.0000 0.2565 1
C C6 4 0.3535 0.0000 0.4980 1
] | 1.392 | 0.0 | 0.3784 | 0.0 |
MP | Li3CrP2HO8 | data_[Li3Cr1P2H1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0338]
_cell_length_b [5.1492]
_cell_length_c [6.2808]
_cell_angle_alpha [91.7106]
_cell_angle_beta [90.5919]
_cell_angle_gamma [112.3192]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3CrP2HO8]
_chemical_formula_sum '[Li3 Cr1 P2 H1 O8]'
_cell_volume [150.4928]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2685 0.6232 0.2351 1
Li Li1 1 0.0000 0.0000 0.5000 1
Cr Cr2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3651 0.6521 0.7473 1
H H4 1 0.5000 0.0000 0.5000 1
O O5 2 0.2329 0.3306 0.7218 1
O O6 2 0.2412 0.7542 0.9419 1
O O7 2 0.2980 0.7890 0.5404 1
O O8 2 0.3006 0.2462 0.2314 1
] | 2.818 | 0.047 | 0.5334 | 0.0518 |
MP | Li7V(O2F)2 | data_[Li14V2O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4200]
_cell_length_b [5.9519]
_cell_length_c [9.6062]
_cell_angle_alpha [102.6602]
_cell_angle_beta [92.5523]
_cell_angle_gamma [116.9998]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7V(O2F)2]
_chemical_formula_sum '[Li14 V2 O8 F4]'
_cell_volume [265.6745]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1467 0.6307 0.2480 1
Li Li1 1 0.1722 0.6254 0.9339 1
Li Li2 1 0.3228 0.4000 0.5532 1
Li Li3 1 0.3696 0.3559 0.8924 1
Li Li4 1 0.3728 0.3726 0.2521 1
Li Li5 1 0.4586 0.0063 0.1793 1
Li Li6 1 0.5277 0.9523 0.8103 1
Li Li7 1 0.6281 0.6478 0.1165 1
Li Li8 1 0.6875 0.6232 0.7522 1
Li Li9 1 0.7004 0.6613 0.4547 1
Li Li10 1 0.8006 0.3538 0.0399 1
Li Li11 1 0.8618 0.3680 0.4002 1
Li Li12 1 0.9671 0.0628 0.6888 1
Li Li13 1 0.9919 0.9590 0.3299 1
V V14 1 0.0025 0.0012 0.0013 1
V V15 1 0.4579 0.9555 0.4881 1
O O16 1 0.0321 0.7565 0.1112 1
O O17 1 0.0641 0.7347 0.4334 1
O O18 1 0.4234 0.2462 0.0608 1
O O19 1 0.4664 0.2403 0.3963 1
O O20 1 0.5399 0.7603 0.3026 1
O O21 1 0.5711 0.7821 0.6190 1
O O22 1 0.5804 0.7438 0.9409 1
O O23 1 0.9673 0.2366 0.8905 1
F F24 1 0.0807 0.8024 0.8132 1
F F25 1 0.4166 0.2441 0.6957 1
F F26 1 0.9353 0.2052 0.5251 1
F F27 1 0.9545 0.2425 0.2031 1
] | 1.001 | 0.094 | 0.3151 | 0.0886 |
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