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 | H13C2Cl2O8F | data_[H26C4Cl4O16F2]
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
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 [P-1]
_cell_length_a [9.4791]
_cell_length_b [9.6510]
_cell_length_c [9.7036]
_cell_angle_alpha [61.6510]
_cell_angle_beta [64.1024]
_cell_angle_gamma [63.5830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C2Cl2O8F]
_chemical_formula_sum '[H26 C4 Cl4 O16 F2]'
_cell_volume [670.4255]
_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
[
H H0 2 0.0354 0.1590 0.0105 1
H H1 2 0.0437 0.9206 0.7568 1
H H2 2 0.0792 0.7417 0.4031 1
H H3 2 0.0938 0.2828 0.8007 1
H H4 2 0.1104 0.9108 0.7864 1
H H5 2 0.1238 0.5139 0.6702 1
H H6 2 0.1360 0.7805 0.3242 1
H H7 2 0.2224 0.0903 0.8848 1
H H8 2 0.2277 0.3777 0.5876 1
H H9 2 0.2760 0.6461 0.6383 1
H H10 2 0.4597 0.6784 0.6872 1
H H11 2 0.4654 0.4965 0.3251 1
H H12 2 0.4890 0.1398 0.7945 1
C C13 2 0.3552 0.1900 0.2159 1
C C14 2 0.4539 0.8840 0.8191 1
Cl Cl15 2 0.2712 0.1140 0.4321 1
Cl Cl16 2 0.2923 0.4077 0.1361 1
O O17 2 0.0944 0.1592 0.8985 1
O O18 2 0.1205 0.4125 0.6626 1
O O19 2 0.1547 0.6628 0.6672 1
O O20 2 0.3762 0.8120 0.8159 1
O O21 2 0.3947 0.0232 0.8427 1
O O22 2 0.4430 0.7303 0.1554 1
O O23 2 0.4551 0.7656 0.2654 1
O O24 2 0.4843 0.6192 0.6158 1
F F25 2 0.2982 0.1345 0.1487 1
] | 0.086 | 0.467 | 0.0574 | 0.2827 |
MP | RbNa5Be8O11 | data_[Rb2Na10Be16O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4869]
_cell_length_b [9.5100]
_cell_length_c [10.7609]
_cell_angle_alpha [64.4563]
_cell_angle_beta [89.1119]
_cell_angle_gamma [70.2398]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbNa5Be8O11]
_chemical_formula_sum '[Rb2 Na10 Be16 O22]'
_cell_volume [557.0139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2501 0.7639 0.9393 1
Na Na1 2 0.0930 0.3628 0.1428 1
Na Na2 2 0.1272 0.8606 0.6271 1
Na Na3 2 0.2465 0.5532 0.5165 1
Na Na4 2 0.2514 0.0545 0.0243 1
Na Na5 2 0.2639 0.2601 0.4606 1
Be Be6 2 0.0415 0.6567 0.2142 1
Be Be7 2 0.0912 0.1570 0.7014 1
Be Be8 2 0.2196 0.8896 0.3536 1
Be Be9 2 0.2741 0.3871 0.8508 1
Be Be10 2 0.3353 0.7181 0.2395 1
Be Be11 2 0.3834 0.2154 0.7281 1
Be Be12 2 0.4503 0.0870 0.2752 1
Be Be13 2 0.4958 0.4082 0.2509 1
O O14 2 0.0201 0.8506 0.4267 1
O O15 2 0.0674 0.3548 0.9142 1
O O16 2 0.0737 0.8471 0.1780 1
O O17 2 0.1226 0.3425 0.6668 1
O O18 2 0.2203 0.0702 0.2872 1
O O19 2 0.2874 0.5634 0.7929 1
O O20 2 0.3054 0.5410 0.2756 1
O O21 2 0.3579 0.0406 0.7544 1
O O22 2 0.4362 0.7342 0.3741 1
O O23 2 0.4722 0.2417 0.2790 1
O O24 2 0.4812 0.2311 0.8619 1
] | 3.805 | 0.0 | 0.6055 | 0.0 |
MP | LiLaNdSbO6 | data_[Li2La2Nd2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6150]
_cell_length_b [5.7933]
_cell_length_c [8.0445]
_cell_angle_alpha [89.9787]
_cell_angle_beta [89.6538]
_cell_angle_gamma [89.6137]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiLaNdSbO6]
_chemical_formula_sum '[Li2 La2 Nd2 Sb2 O12]'
_cell_volume [261.6727]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.0000 1
Li Li1 1 0.5000 0.0000 0.5000 1
La La2 2 0.0145 0.9488 0.7513 1
Nd Nd3 2 0.4846 0.4453 0.7490 1
Sb Sb4 1 0.0000 0.5000 0.5000 1
Sb Sb5 1 0.5000 0.0000 0.0000 1
O O6 2 0.1061 0.4696 0.2618 1
O O7 2 0.1927 0.2158 0.5564 1
O O8 2 0.2126 0.1954 0.9515 1
O O9 2 0.2860 0.6913 0.5532 1
O O10 2 0.3138 0.7143 0.9427 1
O O11 2 0.4031 0.9606 0.2390 1
] | 4.026 | 0.006 | 0.6193 | 0.0101 |
MP | NaMg14AlO16 | data_[Na1Mg14Al1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2731]
_cell_length_b [8.4964]
_cell_length_c [8.5241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [NaMg14AlO16]
_chemical_formula_sum '[Na1 Mg14 Al1 O16]'
_cell_volume [309.4721]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.5000 0.0000 1
Mg Mg1 4 0.0000 0.2543 0.2500 1
Mg Mg2 2 0.5000 0.0000 0.2501 1
Mg Mg3 2 0.5000 0.2526 0.5000 1
Mg Mg4 2 0.5000 0.2554 0.0000 1
Mg Mg5 2 0.5000 0.5000 0.2473 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Al Al8 1 0.0000 0.0000 0.0000 1
O O9 4 0.5000 0.2486 0.2494 1
O O10 2 0.0000 0.0000 0.2359 1
O O11 2 0.0000 0.2195 0.0000 1
O O12 2 0.0000 0.2438 0.5000 1
O O13 2 0.0000 0.5000 0.2627 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 4.06 | 0.039 | 0.6214 | 0.0447 |
MP | K5Na(Ti2Se9)3 | data_[K10Na2Ti12Se54]
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
Ti 1.5400 1.4000 0.8517
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [13.6249]
_cell_length_b [13.6249]
_cell_length_c [14.0602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [K5Na(Ti2Se9)3]
_chemical_formula_sum '[K10 Na2 Ti12 Se54]'
_cell_volume [2260.4205]
_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 6 0.0424 0.6699 0.5298 1
K K1 2 0.3333 0.6667 0.3460 1
K K2 2 0.3333 0.6667 0.7038 1
Na Na3 2 0.0000 0.0000 0.2764 1
Ti Ti4 6 0.0140 0.3449 0.3984 1
Ti Ti5 6 0.0149 0.3543 0.6563 1
Se Se6 6 0.0148 0.4974 0.7826 1
Se Se7 6 0.0765 0.2047 0.6496 1
Se Se8 6 0.1039 0.2220 0.3875 1
Se Se9 6 0.1186 0.3300 0.0272 1
Se Se10 6 0.1305 0.5511 0.1634 1
Se Se11 6 0.1387 0.4860 0.5243 1
Se Se12 6 0.1533 0.3477 0.7728 1
Se Se13 6 0.1609 0.3716 0.2742 1
Se Se14 6 0.1852 0.5035 0.9385 1
] | 0.814 | 0.0 | 0.2789 | 0.0 |
MP | SrCaMg2 | data_[Sr2Ca2Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.4883]
_cell_length_b [14.9419]
_cell_length_c [19.0738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SrCaMg2]
_chemical_formula_sum '[Sr2 Ca2 Mg4]'
_cell_volume [3844.1583]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.0000 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2463 0.0000 1
] | 0.053 | 1.462 | 0.0394 | 0.5602 |
MP | C4NCl2 | data_[C16N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6896]
_cell_length_b [6.4843]
_cell_length_c [13.3514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C4NCl2]
_chemical_formula_sum '[C16 N4 Cl8]'
_cell_volume [578.6391]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.3233 0.0549 0.9448 1
C C1 4 0.3717 0.7387 0.3320 1
C C2 4 0.3875 0.1723 0.0282 1
C C3 4 0.4357 0.6181 0.4166 1
N N4 4 0.3219 0.6593 0.7632 1
Cl Cl5 4 0.1105 0.1193 0.8771 1
Cl Cl6 4 0.2519 0.1197 0.5643 1
] | 2.727 | 0.193 | 0.5257 | 0.152 |
MP | Li4CO4 | data_[Li8C2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.8903]
_cell_length_b [5.0756]
_cell_length_c [4.8844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li4CO4]
_chemical_formula_sum '[Li8 C2 O8]'
_cell_volume [146.0263]
_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 0.2004 0.5687 0.0902 1
Li Li1 2 0.0000 0.0827 0.9747 1
Li Li2 2 0.0000 0.0946 0.4661 1
C C3 2 0.0000 0.6895 0.6584 1
O O4 4 0.1973 0.8184 0.7621 1
O O5 2 0.0000 0.4207 0.7630 1
O O6 2 0.0000 0.6908 0.3760 1
] | 6.176 | 0.156 | 0.7264 | 0.1299 |
MP | K3MnCrO8 | data_[K9Mn3Cr3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8835]
_cell_length_b [5.8835]
_cell_length_c [21.5588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K3MnCrO8]
_chemical_formula_sum '[K9 Mn3 Cr3 O24]'
_cell_volume [646.2837]
_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 0.2953 1
K K1 3 0.0000 0.0000 0.5046 1
K K2 3 0.0000 0.0000 0.6998 1
Mn Mn3 3 0.0000 0.0000 0.0949 1
Cr Cr4 3 0.0000 0.0000 0.9090 1
O O5 9 0.0328 0.5164 0.7365 1
O O6 9 0.1791 0.3583 0.6019 1
O O7 3 0.0000 0.0000 0.1694 1
O O8 3 0.0000 0.0000 0.8317 1
] | 0.81 | 0.011 | 0.278 | 0.0164 |
MP | Tl3Cr4AgO14 | data_[Tl12Cr16Ag4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6564]
_cell_length_b [10.7197]
_cell_length_c [13.8023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl3Cr4AgO14]
_chemical_formula_sum '[Tl12 Cr16 Ag4 O56]'
_cell_volume [1506.7175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0652 0.3130 0.0023 1
Tl Tl1 4 0.0000 0.0321 0.2500 1
Cr Cr2 8 0.2025 0.0710 0.5470 1
Cr Cr3 8 0.2082 0.2590 0.7436 1
Ag Ag4 4 0.0000 0.4446 0.2500 1
O O5 8 0.1304 0.2547 0.2197 1
O O6 8 0.1343 0.4365 0.4162 1
O O7 8 0.1433 0.0700 0.0365 1
O O8 8 0.1459 0.1541 0.6396 1
O O9 8 0.1490 0.1426 0.4387 1
O O10 8 0.1527 0.2139 0.8365 1
O O11 8 0.1614 0.4026 0.7096 1
] | 1.976 | 0.049 | 0.4525 | 0.0535 |
MP | Ca2CdH24(ClO2)6 | data_[Ca4Cd2H48Cl12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8420]
_cell_length_b [10.2563]
_cell_length_c [12.7474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2CdH24(ClO2)6]
_chemical_formula_sum '[Ca4 Cd2 H48 Cl12 O24]'
_cell_volume [1060.3320]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2610 0.5391 0.1330 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0636 0.2006 0.6483 1
H H3 4 0.1048 0.0341 0.3749 1
H H4 4 0.1113 0.1579 0.4465 1
H H5 4 0.1641 0.1513 0.7753 1
H H6 4 0.1817 0.7130 0.7373 1
H H7 4 0.1940 0.6840 0.3300 1
H H8 4 0.3874 0.1524 0.2967 1
H H9 4 0.4030 0.0270 0.8895 1
H H10 4 0.4197 0.1932 0.5730 1
H H11 4 0.4278 0.5981 0.8801 1
H H12 4 0.4477 0.0265 0.1328 1
H H13 4 0.4973 0.7245 0.6665 1
Cl Cl14 4 0.1553 0.7198 0.4860 1
Cl Cl15 4 0.1687 0.0013 0.2281 1
Cl Cl16 4 0.2394 0.1398 0.9720 1
O O17 4 0.0910 0.0632 0.4447 1
O O18 4 0.1585 0.1466 0.6969 1
O O19 4 0.2017 0.6935 0.2551 1
O O20 4 0.4516 0.0265 0.8324 1
O O21 4 0.4523 0.1012 0.5922 1
O O22 4 0.4973 0.6802 0.1750 1
] | 4.391 | 0.023 | 0.6408 | 0.0295 |
MP | LiAl2Au | data_[Li2Al4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.4240]
_cell_length_b [10.5367]
_cell_length_c [14.7057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAl2Au]
_chemical_formula_sum '[Li2 Al4 Au2]'
_cell_volume [1615.1982]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.2642 0.0000 1
Au Au2 2 0.0000 0.5000 0.0000 1
] | 0.029 | 1.618 | 0.0246 | 0.5905 |
MP | Ti2NbRh | data_[Ti4Nb2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.8721]
_cell_length_b [11.5643]
_cell_length_c [16.5700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti2NbRh]
_chemical_formula_sum '[Ti4 Nb2 Rh2]'
_cell_volume [1700.0591]
_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 4 0.2493 0.0000 0.0000 1
Nb Nb1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.043 | 3.639 | 0.0335 | 0.8577 |
MP | Mg11Mn2O13 | data_[Mg22Mn4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.0385]
_cell_length_b [4.3021]
_cell_length_c [39.5964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg11Mn2O13]
_chemical_formula_sum '[Mg22 Mn4 O26]'
_cell_volume [517.6111]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0381 1
Mg Mg1 4 0.0000 0.0000 0.1143 1
Mg Mg2 4 0.0000 0.0000 0.1930 1
Mg Mg3 4 0.0000 0.0000 0.2685 1
Mg Mg4 4 0.0000 0.0000 0.4242 1
Mg Mg5 2 0.0000 0.0000 0.5000 1
Mn Mn6 4 0.0000 0.0000 0.3462 1
O O7 4 0.0000 0.5000 0.0379 1
O O8 4 0.0000 0.5000 0.1127 1
O O9 4 0.0000 0.5000 0.1947 1
O O10 4 0.0000 0.5000 0.2694 1
O O11 4 0.0000 0.5000 0.3463 1
O O12 4 0.0000 0.5000 0.4236 1
O O13 2 0.0000 0.5000 0.5000 1
] | 1.991 | 0.019 | 0.4542 | 0.0254 |
MP | Nd10Si10BrN17O9 | data_[Nd20Si20Br2N34O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.5477]
_cell_length_b [11.2575]
_cell_length_c [11.6592]
_cell_angle_alpha [90.0609]
_cell_angle_beta [90.0426]
_cell_angle_gamma [90.0569]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd10Si10BrN17O9]
_chemical_formula_sum '[Nd20 Si20 Br2 N34 O18]'
_cell_volume [1384.4268]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0073 0.9996 0.8306 1
Nd Nd1 1 0.0086 0.0009 0.1693 1
Nd Nd2 1 0.1256 0.8811 0.4987 1
Nd Nd3 1 0.1307 0.6279 0.9997 1
Nd Nd4 1 0.1419 0.4012 0.2295 1
Nd Nd5 1 0.1420 0.3999 0.7699 1
Nd Nd6 1 0.3539 0.1303 0.9961 1
Nd Nd7 1 0.3553 0.9002 0.7657 1
Nd Nd8 1 0.3586 0.8963 0.2343 1
Nd Nd9 1 0.3740 0.3823 0.5028 1
Nd Nd10 1 0.4978 0.4969 0.8267 1
Nd Nd11 1 0.5010 0.4987 0.1731 1
Nd Nd12 1 0.6263 0.8701 0.0041 1
Nd Nd13 1 0.6355 0.1023 0.7614 1
Nd Nd14 1 0.6379 0.6160 0.4977 1
Nd Nd15 1 0.6401 0.0979 0.2386 1
Nd Nd16 1 0.8612 0.1122 0.5017 1
Nd Nd17 1 0.8619 0.6032 0.2423 1
Nd Nd18 1 0.8625 0.6024 0.7590 1
Nd Nd19 1 0.8947 0.3672 0.0002 1
Si Si20 1 0.1156 0.7381 0.7548 1
Si Si21 1 0.1165 0.7385 0.2446 1
Si Si22 1 0.1490 0.1479 0.6336 1
Si Si23 1 0.1506 0.1487 0.3651 1
Si Si24 1 0.2129 0.8927 0.9998 1
Si Si25 1 0.2822 0.3913 0.0001 1
Si Si26 1 0.3498 0.6471 0.6350 1
Si Si27 1 0.3517 0.6457 0.3656 1
Si Si28 1 0.3834 0.2391 0.7551 1
Si Si29 1 0.3845 0.2448 0.2452 1
Si Si30 1 0.6152 0.7552 0.7563 1
Si Si31 1 0.6158 0.7606 0.2436 1
Si Si32 1 0.6507 0.3545 0.6353 1
Si Si33 1 0.6529 0.3530 0.3642 1
Si Si34 1 0.7129 0.6074 0.9996 1
Si Si35 1 0.7860 0.1101 0.0002 1
Si Si36 1 0.8485 0.8555 0.6373 1
Si Si37 1 0.8499 0.8563 0.3642 1
Si Si38 1 0.8832 0.2539 0.7548 1
Si Si39 1 0.8848 0.2542 0.2459 1
Br Br40 1 0.5438 0.0333 0.5002 1
Br Br41 1 0.9449 0.5337 0.5002 1
N N42 1 0.0257 0.1924 0.7220 1
N N43 1 0.0294 0.1949 0.2756 1
N N44 1 0.0805 0.5993 0.1988 1
N N45 1 0.0817 0.5986 0.8007 1
N N46 1 0.0913 0.1216 0.4988 1
N N47 1 0.1195 0.4053 0.0012 1
N N48 1 0.1501 0.0336 0.0003 1
N N49 1 0.1731 0.8189 0.8756 1
N N50 1 0.1744 0.8177 0.1233 1
N N51 1 0.2292 0.7505 0.6460 1
N N52 1 0.2322 0.7503 0.3520 1
N N53 1 0.2690 0.2513 0.6477 1
N N54 1 0.2723 0.2509 0.3523 1
N N55 1 0.3344 0.3244 0.8763 1
N N56 1 0.3359 0.3222 0.1227 1
N N57 1 0.4078 0.6184 0.5009 1
N N58 1 0.4148 0.0999 0.8039 1
N N59 1 0.4723 0.6930 0.7241 1
N N60 1 0.4764 0.6897 0.2793 1
N N61 1 0.5224 0.3078 0.7142 1
N N62 1 0.5272 0.3044 0.2817 1
N N63 1 0.5815 0.9000 0.1969 1
N N64 1 0.6023 0.3874 0.4992 1
N N65 1 0.6731 0.6838 0.8786 1
N N66 1 0.6748 0.6808 0.1225 1
N N67 1 0.7275 0.7520 0.6494 1
N N68 1 0.7303 0.7519 0.3507 1
N N69 1 0.7697 0.2503 0.6494 1
N N70 1 0.7734 0.2500 0.3528 1
N N71 1 0.8287 0.1840 0.8792 1
N N72 1 0.8299 0.1822 0.1223 1
N N73 1 0.8985 0.8869 0.5012 1
N N74 1 0.9758 0.8090 0.7182 1
N N75 1 0.9791 0.8115 0.2844 1
O O76 1 0.1814 0.0086 0.6786 1
O O77 1 0.1857 0.0110 0.3180 1
O O78 1 0.3183 0.5083 0.6817 1
O O79 1 0.3195 0.5070 0.3188 1
O O80 1 0.3477 0.5294 0.0011 1
O O81 1 0.3754 0.9078 0.9993 1
O O82 1 0.4128 0.1065 0.1988 1
O O83 1 0.5839 0.8940 0.8000 1
O O84 1 0.6293 0.0863 0.0005 1
O O85 1 0.6435 0.4736 0.9989 1
O O86 1 0.6797 0.4902 0.6895 1
O O87 1 0.6814 0.4888 0.3103 1
O O88 1 0.8159 0.9915 0.6887 1
O O89 1 0.8197 0.9939 0.3151 1
O O90 1 0.8465 0.9718 0.9994 1
O O91 1 0.8691 0.5794 0.9972 1
O O92 1 0.9119 0.3937 0.2027 1
O O93 1 0.9124 0.3933 0.7974 1
] | 3.112 | 0.0 | 0.5569 | 0.0 |
MP | Sr3Fe2MoO9 | data_[Sr12Fe8Mo4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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/m]
_cell_length_a [17.8343]
_cell_length_b [8.0090]
_cell_length_c [5.6302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Fe2MoO9]
_chemical_formula_sum '[Sr12 Fe8 Mo4 O36]'
_cell_volume [763.2057]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1584 0.2408 0.1564 1
Sr Sr1 4 0.0000 0.2331 0.5000 1
Fe Fe2 4 0.1649 0.0000 0.6643 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.0000 0.5000 0.0000 1
Mo Mo5 4 0.1678 0.5000 0.6661 1
O O6 8 0.1689 0.2571 0.6694 1
O O7 4 0.0000 0.2557 0.0000 1
O O8 4 0.0785 0.5000 0.3601 1
O O9 4 0.0790 0.0000 0.8090 1
O O10 4 0.0929 0.0000 0.3232 1
O O11 4 0.0937 0.5000 0.8572 1
O O12 4 0.2388 0.5000 0.4674 1
O O13 4 0.2451 0.0000 0.0231 1
] | 0.701 | 0.0 | 0.2545 | 0.0 |
MP | Li4Mn3Cr3(CoO8)2 | data_[Li8Mn6Cr6Co4O32]
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
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1267]
_cell_length_b [5.8529]
_cell_length_c [9.6498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Cr3(CoO8)2]
_chemical_formula_sum '[Li8 Mn6 Cr6 Co4 O32]'
_cell_volume [571.9164]
_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 0.1679 0.5000 0.3961 1
Li Li1 2 0.3323 0.0000 0.8956 1
Li Li2 2 0.4963 0.5000 0.9971 1
Li Li3 2 0.4971 0.5000 0.4968 1
Mn Mn4 4 0.0834 0.2521 0.7144 1
Mn Mn5 2 0.1697 0.0000 0.2150 1
Cr Cr6 4 0.4171 0.2465 0.2145 1
Cr Cr7 2 0.3301 0.5000 0.7144 1
Co Co8 2 0.1659 0.5000 0.9934 1
Co Co9 2 0.3321 0.0000 0.4944 1
O O10 4 0.0765 0.2377 0.1054 1
O O11 4 0.2424 0.2751 0.8267 1
O O12 4 0.2613 0.2236 0.3304 1
O O13 4 0.4182 0.2639 0.6058 1
O O14 2 0.0040 0.0000 0.8123 1
O O15 2 0.0063 0.0000 0.3134 1
O O16 2 0.0191 0.5000 0.8321 1
O O17 2 0.1567 0.0000 0.6055 1
O O18 2 0.1598 0.5000 0.6076 1
O O19 2 0.3284 0.0000 0.1059 1
O O20 2 0.3392 0.5000 0.1086 1
O O21 2 0.4845 0.0000 0.3250 1
] | 0.477 | 0.145 | 0.1988 | 0.123 |
MP | TePb3(BrO2)2 | data_[Te2Pb6Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.6924]
_cell_length_b [5.7054]
_cell_length_c [13.2044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TePb3(BrO2)2]
_chemical_formula_sum '[Te2 Pb6 Br4 O8]'
_cell_volume [428.8405]
_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
[
Te Te0 2 0.0000 0.0000 0.1871 1
Pb Pb1 2 0.0000 0.0000 0.8571 1
Pb Pb2 2 0.5000 0.0000 0.3521 1
Pb Pb3 2 0.5000 0.0000 0.6468 1
Br Br4 2 0.0000 0.0000 0.5052 1
Br Br5 2 0.5000 0.0000 0.9986 1
O O6 8 0.2313 0.2307 0.2484 1
] | 1.923 | 0.0 | 0.4465 | 0.0 |
MP | Te4P2O13 | data_[Te16P8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4677]
_cell_length_b [4.7447]
_cell_length_c [22.8117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te4P2O13]
_chemical_formula_sum '[Te16 P8 O52]'
_cell_volume [1111.2515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0120 0.1797 0.8115 1
Te Te1 4 0.1860 0.2308 0.5619 1
Te Te2 4 0.3443 0.1881 0.9235 1
Te Te3 4 0.4792 0.6867 0.8499 1
P P4 4 0.1358 0.7478 0.9420 1
P P5 4 0.3031 0.7240 0.1777 1
O O6 4 0.0127 0.5791 0.3980 1
O O7 4 0.0375 0.1734 0.2342 1
O O8 4 0.1071 0.6237 0.9982 1
O O9 4 0.1646 0.5131 0.9040 1
O O10 4 0.1845 0.5243 0.1296 1
O O11 4 0.1945 0.0585 0.8450 1
O O12 4 0.2541 0.5474 0.4770 1
O O13 4 0.2712 0.6911 0.7327 1
O O14 4 0.3080 0.5191 0.6350 1
O O15 4 0.3514 0.0963 0.5711 1
O O16 4 0.4085 0.1642 0.3576 1
O O17 4 0.4322 0.6609 0.4232 1
O O18 4 0.4324 0.5610 0.2012 1
] | 3.154 | 0.0 | 0.5601 | 0.0 |
MP | KMg30CoO32 | data_[K1Mg30Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5722]
_cell_length_b [8.5722]
_cell_length_c [8.5710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KMg30CoO32]
_chemical_formula_sum '[K1 Mg30 Co1 O32]'
_cell_volume [629.8158]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.0000 1
Mg Mg1 8 0.0000 0.2504 0.2496 1
Mg Mg2 8 0.2495 0.5000 0.2516 1
Mg Mg3 4 0.2491 0.2491 0.0000 1
Mg Mg4 4 0.2508 0.2508 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Co Co9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2493 0.2493 0.2493 1
O O11 4 0.0000 0.2333 0.0000 1
O O12 4 0.0000 0.2453 0.5000 1
O O13 4 0.0000 0.5000 0.2523 1
O O14 4 0.2245 0.5000 0.0000 1
O O15 4 0.2444 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2371 1
O O17 2 0.5000 0.5000 0.2737 1
] | 2.395 | 0.056 | 0.4957 | 0.0594 |
MP | CsPr(CO3)2 | data_[Cs4Pr4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7150]
_cell_length_b [9.0395]
_cell_length_c [9.0430]
_cell_angle_alpha [98.9380]
_cell_angle_beta [114.6470]
_cell_angle_gamma [96.3182]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsPr(CO3)2]
_chemical_formula_sum '[Cs4 Pr4 C8 O24]'
_cell_volume [627.3880]
_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 2 0.2407 0.5270 0.1901 1
Cs Cs1 2 0.2453 0.0298 0.0314 1
Pr Pr2 2 0.2413 0.5408 0.7145 1
Pr Pr3 2 0.2602 0.0478 0.5220 1
C C4 2 0.0029 0.2122 0.7258 1
C C5 2 0.0299 0.2895 0.2954 1
C C6 2 0.4182 0.7682 0.6044 1
C C7 2 0.4587 0.2583 0.8584 1
O O8 2 0.0434 0.1176 0.6282 1
O O9 2 0.0654 0.4001 0.4249 1
O O10 2 0.0946 0.3473 0.8028 1
O O11 2 0.0986 0.7052 0.8432 1
O O12 2 0.1188 0.1847 0.3045 1
O O13 2 0.1346 0.8360 0.2594 1
O O14 2 0.2772 0.7912 0.6166 1
O O15 2 0.3965 0.3207 0.7279 1
O O16 2 0.4376 0.1107 0.8284 1
O O17 2 0.4617 0.6589 0.9929 1
O O18 2 0.4711 0.6436 0.6341 1
O O19 2 0.4966 0.8740 0.5635 1
] | 4.603 | 0.0 | 0.6525 | 0.0 |
MP | Rb2Y(NO3)5 | data_[Rb6Y3N15O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [11.4827]
_cell_length_b [11.4827]
_cell_length_c [9.6172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Rb2Y(NO3)5]
_chemical_formula_sum '[Rb6 Y3 N15 O45]'
_cell_volume [1098.1620]
_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
[
Rb Rb0 3 0.0000 0.5374 0.1667 1
Rb Rb1 3 0.0000 0.7290 0.6667 1
Y Y2 3 0.0000 0.3267 0.6667 1
N N3 6 0.1019 0.3589 0.3813 1
N N4 6 0.2478 0.5774 0.7314 1
N N5 3 0.0000 0.0797 0.6667 1
O O6 6 0.0031 0.3691 0.9206 1
O O7 6 0.0852 0.1829 0.7406 1
O O8 6 0.1382 0.5720 0.6927 1
O O9 6 0.1458 0.3752 0.2612 1
O O10 6 0.1578 0.3331 0.4833 1
O O11 6 0.2203 0.7568 0.4080 1
O O12 6 0.3129 0.6627 0.0893 1
O O13 3 0.0000 0.9745 0.6667 1
] | 3.335 | 0.0 | 0.5735 | 0.0 |
MP | Er2S2O | data_[Er8S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
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 [8.2240]
_cell_length_b [6.8403]
_cell_length_c [6.8265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er2S2O]
_chemical_formula_sum '[Er8 S8 O4]'
_cell_volume [378.8203]
_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 4 0.1386 0.0535 0.2495 1
Er Er1 4 0.4246 0.6448 0.1771 1
S S2 4 0.0750 0.7228 0.0305 1
S S3 4 0.3191 0.1324 0.9211 1
O O4 4 0.3831 0.5872 0.8503 1
] | 2.648 | 0.013 | 0.5189 | 0.0188 |
MP | Ca3Tm2(GeO4)3 | data_[Ca24Tm16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tm 1.2500 1.7500 1.0950
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.8860]
_cell_length_b [12.8860]
_cell_length_c [12.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Tm2(GeO4)3]
_chemical_formula_sum '[Ca24 Tm16 Ge24 O96]'
_cell_volume [2139.7273]
_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 24 0.0000 0.2500 0.1250 1
Tm Tm1 16 0.0000 0.0000 0.0000 1
Ge Ge2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0351 0.0543 0.6591 1
] | 3.259 | 0.0 | 0.568 | 0.0 |
MP | KCrO2 | data_[K3Cr3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1238]
_cell_length_b [3.1238]
_cell_length_c [18.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KCrO2]
_chemical_formula_sum '[K3 Cr3 O6]'
_cell_volume [152.2631]
_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
Cr Cr1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2237 1
] | 2.93 | 0.001 | 0.5426 | 0.0024 |
MP | LiCr(PO3)3 | data_[Li4Cr4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.2159]
_cell_length_b [12.4991]
_cell_length_c [12.4931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LiCr(PO3)3]
_chemical_formula_sum '[Li4 Cr4 P12 O36]'
_cell_volume [814.4753]
_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 0.0566 0.5836 0.7500 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
P P2 8 0.4958 0.0794 0.1344 1
P P3 4 0.2299 0.2500 0.0000 1
O O4 8 0.0898 0.1777 0.5756 1
O O5 8 0.2260 0.5478 0.1269 1
O O6 8 0.2972 0.5073 0.6168 1
O O7 8 0.4476 0.1812 0.0634 1
O O8 4 0.4490 0.1311 0.2500 1
] | 2.68 | 0.077 | 0.5217 | 0.076 |
MP | La2TaCl3O4 | data_[La12Ta6Cl18O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.9726]
_cell_length_b [15.7608]
_cell_length_c [18.2709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [La2TaCl3O4]
_chemical_formula_sum '[La12 Ta6 Cl18 O24]'
_cell_volume [1143.9675]
_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
[
La La0 4 0.0000 0.1747 0.3855 1
La La1 4 0.0000 0.3499 0.0992 1
La La2 2 0.0000 0.0000 0.1339 1
La La3 2 0.0000 0.0000 0.6550 1
Ta Ta4 4 0.0000 0.3069 0.7970 1
Ta Ta5 2 0.0000 0.5000 0.5168 1
Cl Cl6 4 0.0000 0.1674 0.0266 1
Cl Cl7 4 0.0000 0.1876 0.5621 1
Cl Cl8 4 0.0000 0.3861 0.2726 1
Cl Cl9 2 0.0000 0.0000 0.2994 1
Cl Cl10 2 0.0000 0.0000 0.8558 1
Cl Cl11 2 0.0000 0.5000 0.9974 1
O O12 4 0.0000 0.2009 0.1983 1
O O13 4 0.0000 0.2050 0.8589 1
O O14 4 0.0000 0.3075 0.6943 1
O O15 4 0.0000 0.3974 0.5699 1
O O16 4 0.0000 0.4151 0.8397 1
O O17 2 0.0000 0.0000 0.4897 1
O O18 2 0.0000 0.5000 0.4107 1
] | 3.807 | 0.006 | 0.6056 | 0.0101 |
MP | CaNd3Cr4O16 | data_[Ca1Nd3Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [7.4231]
_cell_length_b [7.4231]
_cell_length_c [6.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [CaNd3Cr4O16]
_chemical_formula_sum '[Ca1 Nd3 Cr4 O16]'
_cell_volume [352.9117]
_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 0.5000 0.5000 0.5000 1
Nd Nd1 2 0.0000 0.5000 0.7483 1
Nd Nd2 1 0.0000 0.0000 0.0000 1
Cr Cr3 2 0.0000 0.5000 0.2535 1
Cr Cr4 1 0.0000 0.0000 0.5000 1
Cr Cr5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.1809 0.6686 1
O O7 4 0.0000 0.3208 0.0783 1
O O8 4 0.1816 0.5000 0.4191 1
O O9 4 0.3232 0.5000 0.8405 1
] | 0.291 | 0.009 | 0.1417 | 0.014 |
MP | Zn2SiO4 | data_[Zn8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [4.9974]
_cell_length_b [5.1098]
_cell_length_c [10.4324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Zn2SiO4]
_chemical_formula_sum '[Zn8 Si4 O16]'
_cell_volume [266.3939]
_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 8 0.0037 0.5555 0.1634 1
Si Si1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1146 0.0446 0.8416 1
O O3 8 0.2012 0.2124 0.5490 1
] | 2.656 | 0.212 | 0.5196 | 0.1628 |
MP | KIO3 | data_[K3I3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.3102]
_cell_length_b [6.3102]
_cell_length_c [8.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KIO3]
_chemical_formula_sum '[K3 I3 O9]'
_cell_volume [277.1472]
_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 0.5058 1
I I1 3 0.0000 0.0000 0.0047 1
O O2 9 0.0358 0.5069 0.5642 1
] | 2.529 | 0.006 | 0.5082 | 0.0101 |
MP | Sr4Fe6O13 | data_[Sr16Fe24O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [11.1436]
_cell_length_b [19.8832]
_cell_length_c [5.4605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [Sr4Fe6O13]
_chemical_formula_sum '[Sr16 Fe24 O52]'
_cell_volume [1209.8808]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1276 0.8368 0.9981 1
Sr Sr1 8 0.1280 0.6556 0.9911 1
Fe Fe2 8 0.1038 0.0482 0.9883 1
Fe Fe3 8 0.1232 0.2481 0.9972 1
Fe Fe4 8 0.1289 0.4658 0.9240 1
O O5 8 0.0024 0.2595 0.7429 1
O O6 8 0.0763 0.9537 0.1233 1
O O7 8 0.1142 0.8556 0.5126 1
O O8 8 0.1328 0.3742 0.9970 1
O O9 8 0.2225 0.5362 0.0916 1
O O10 8 0.2491 0.7477 0.7484 1
O O11 4 0.0000 0.5000 0.1994 1
] | 0.058 | 0.051 | 0.0423 | 0.0552 |
MP | Li2Mn(PO3)4 | data_[Li8Mn4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5732]
_cell_length_b [9.3910]
_cell_length_c [10.3449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2Mn(PO3)4]
_chemical_formula_sum '[Li8 Mn4 P16 O48]'
_cell_volume [930.0260]
_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 0.0060 0.0993 0.8182 1
Mn Mn1 4 0.0112 0.2500 0.1992 1
P P2 8 0.2099 0.5365 0.6106 1
P P3 4 0.1981 0.7500 0.3945 1
P P4 4 0.2283 0.2500 0.4817 1
O O5 8 0.1153 0.5695 0.7231 1
O O6 8 0.1347 0.0593 0.1246 1
O O7 8 0.1526 0.6161 0.4832 1
O O8 8 0.1756 0.1243 0.5756 1
O O9 4 0.1007 0.7500 0.2811 1
O O10 4 0.1148 0.7500 0.9736 1
O O11 4 0.1430 0.2500 0.3618 1
O O12 4 0.1471 0.2500 0.8730 1
] | 4.451 | 0.006 | 0.6441 | 0.0101 |
MP | Fe2P2H4NO8 | data_[Fe32P32H64N16O128]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.6020]
_cell_length_b [15.6991]
_cell_length_c [10.4933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe2P2H4NO8]
_chemical_formula_sum '[Fe32 P32 H64 N16 O128]'
_cell_volume [2929.6967]
_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
[
Fe Fe0 8 0.0752 0.0615 0.0916 1
Fe Fe1 8 0.1693 0.1788 0.4064 1
Fe Fe2 8 0.2483 0.4437 0.2518 1
Fe Fe3 4 0.0000 0.1877 0.7500 1
Fe Fe4 4 0.0000 0.2965 0.2500 1
P P5 8 0.0856 0.1603 0.5489 1
P P6 8 0.0969 0.2810 0.0832 1
P P7 8 0.1459 0.0392 0.9234 1
P P8 8 0.1721 0.4136 0.4691 1
H H9 8 0.0600 0.4264 0.4445 1
H H10 8 0.0776 0.3598 0.6675 1
H H11 8 0.0971 0.3490 0.8428 1
H H12 8 0.1280 0.4428 0.7910 1
H H13 8 0.1736 0.2737 0.7911 1
H H14 8 0.2058 0.3622 0.7518 1
H H15 8 0.2210 0.2856 0.1961 1
H H16 8 0.2458 0.1239 0.0074 1
N N17 8 0.1166 0.3769 0.7746 1
N N18 8 0.1881 0.3366 0.8194 1
O O19 8 0.0410 0.0744 0.5132 1
O O20 8 0.0477 0.3366 0.1177 1
O O21 8 0.0673 0.2046 0.4000 1
O O22 8 0.0689 0.2155 0.6487 1
O O23 8 0.0723 0.2789 0.9191 1
O O24 8 0.0735 0.0891 0.8674 1
O O25 8 0.0814 0.3939 0.3956 1
O O26 8 0.1159 0.1935 0.1636 1
O O27 8 0.1373 0.0433 0.3356 1
O O28 8 0.1727 0.1467 0.6183 1
O O29 8 0.1750 0.0285 0.0907 1
O O30 8 0.1801 0.4651 0.3553 1
O O31 8 0.1806 0.3274 0.1582 1
O O32 8 0.1886 0.4615 0.6087 1
O O33 8 0.2092 0.0938 0.9110 1
O O34 8 0.2127 0.3264 0.5023 1
] | 2.418 | 0.09 | 0.4979 | 0.0857 |
MP | Li2CaGe | data_[Li8Ca4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6370]
_cell_length_b [6.6370]
_cell_length_c [6.6370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2CaGe]
_chemical_formula_sum '[Li8 Ca4 Ge4]'
_cell_volume [292.3567]
_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 0.2500 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
Ge Ge2 4 0.0000 0.0000 0.0000 1
] | 0.101 | 0.003 | 0.0649 | 0.0058 |
MP | CaSiN2 | data_[Ca16Si16N32]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.1607]
_cell_length_b [10.2766]
_cell_length_c [14.8849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaSiN2]
_chemical_formula_sum '[Ca16 Si16 N32]'
_cell_volume [789.4082]
_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
[
Ca Ca0 8 0.1527 0.7259 0.6876 1
Ca Ca1 8 0.2402 0.0085 0.0651 1
Si Si2 8 0.1837 0.7300 0.9373 1
Si Si3 8 0.2264 0.0165 0.3120 1
N N4 8 0.0960 0.0229 0.7155 1
N N5 8 0.1490 0.2238 0.5358 1
N N6 8 0.1962 0.0729 0.9093 1
N N7 8 0.2248 0.6802 0.3380 1
] | 3.509 | 0.0 | 0.5858 | 0.0 |
MP | Ca4SN4 | data_[Ca8S2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2070]
_cell_length_b [6.2274]
_cell_length_c [8.6346]
_cell_angle_alpha [69.6957]
_cell_angle_beta [83.2475]
_cell_angle_gamma [73.4284]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4SN4]
_chemical_formula_sum '[Ca8 S2 N8]'
_cell_volume [299.9486]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0125 0.7661 0.4267 1
Ca Ca1 2 0.1948 0.6950 0.0007 1
Ca Ca2 2 0.3991 0.1776 0.8417 1
Ca Ca3 2 0.4897 0.7116 0.5794 1
S S4 2 0.2132 0.1858 0.1980 1
N N5 2 0.1784 0.9926 0.1177 1
N N6 2 0.2440 0.0582 0.3925 1
N N7 2 0.2584 0.4383 0.6027 1
N N8 2 0.4468 0.2639 0.1183 1
] | 1.782 | 0.294 | 0.43 | 0.2058 |
MP | CsTl2Bi | data_[Cs2Tl4Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.8063]
_cell_length_b [14.5322]
_cell_length_c [20.2804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CsTl2Bi]
_chemical_formula_sum '[Cs2 Tl4 Bi2]'
_cell_volume [4068.9869]
_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 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.2045 0.5000 0.5000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 1.018 | 0.699 | 0.3181 | 0.3664 |
MP | Na14Cd2O9 | data_[Na14Cd2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.8497]
_cell_length_b [6.8497]
_cell_length_c [9.5212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na14Cd2O9]
_chemical_formula_sum '[Na14 Cd2 O9]'
_cell_volume [386.8703]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0410 0.6817 0.9078 1
Na Na1 6 0.0629 0.3753 0.5906 1
Na Na2 2 0.0000 0.0000 0.2529 1
Cd Cd3 2 0.3333 0.6667 0.2605 1
O O4 6 0.0385 0.3438 0.3403 1
O O5 2 0.3333 0.6667 0.0248 1
O O6 1 0.0000 0.0000 0.0000 1
] | 1.39 | 0.0 | 0.3781 | 0.0 |
MP | Ba5(GaSe4)2 | data_[Ba40Ga16Se64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [23.8557]
_cell_length_b [12.6925]
_cell_length_c [12.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba5(GaSe4)2]
_chemical_formula_sum '[Ba40 Ga16 Se64]'
_cell_volume [3763.4893]
_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 16 0.0968 0.1583 0.0048 1
Ba Ba1 16 0.1001 0.0031 0.3434 1
Ba Ba2 8 0.2500 0.2452 0.7500 1
Ga Ga3 8 0.0000 0.1863 0.7301 1
Ga Ga4 8 0.2499 0.0000 0.5000 1
Se Se5 16 0.0928 0.2449 0.2575 1
Se Se6 16 0.1865 0.0007 0.1515 1
Se Se7 16 0.1871 0.1509 0.5018 1
Se Se8 8 0.0000 0.0239 0.8481 1
Se Se9 8 0.0000 0.1461 0.5322 1
] | 1.87 | 0.021 | 0.4404 | 0.0275 |
MP | Rb2InGaF6 | data_[Rb8In4Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0959]
_cell_length_b [9.0959]
_cell_length_c [9.0959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2InGaF6]
_chemical_formula_sum '[Rb8 In4 Ga4 F24]'
_cell_volume [752.5569]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
Ga Ga2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2869 1
] | 3.261 | 0.0 | 0.5681 | 0.0 |
MP | HgH4C4(Br2N)2 | data_[Hg4H16C16Br16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [8.8699]
_cell_length_b [12.2949]
_cell_length_c [17.4119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH4C4(Br2N)2]
_chemical_formula_sum '[Hg4 H16 C16 Br16 N8]'
_cell_volume [1633.3374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0779 0.6526 0.9019 1
H H1 4 0.1424 0.1870 0.9879 1
H H2 4 0.4328 0.2380 0.9183 1
H H3 4 0.4499 0.5307 0.1103 1
H H4 4 0.4558 0.6960 0.8430 1
C C5 4 0.0324 0.1464 0.8412 1
C C6 4 0.1729 0.0632 0.9005 1
C C7 4 0.3481 0.0032 0.7031 1
C C8 4 0.4519 0.0043 0.2419 1
Br Br9 4 0.0947 0.1834 0.1216 1
Br Br10 4 0.2638 0.0099 0.4444 1
Br Br11 4 0.4052 0.7054 0.3677 1
Br Br12 4 0.4385 0.7060 0.6038 1
N N13 4 0.1229 0.1482 0.9306 1
N N14 4 0.4515 0.5163 0.1695 1
] | 2.45 | 0.924 | 0.5009 | 0.4337 |
MP | LiNb3(Bi2O7)2 | data_[Li4Nb12Bi16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2702]
_cell_length_b [7.7932]
_cell_length_c [12.2530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiNb3(Bi2O7)2]
_chemical_formula_sum '[Li4 Nb12 Bi16 O56]'
_cell_volume [1241.4686]
_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 0.4670 0.2500 1
Nb Nb1 8 0.2476 0.3734 0.7604 1
Nb Nb2 4 0.0000 0.1288 0.7500 1
Bi Bi3 8 0.1159 0.3915 0.0057 1
Bi Bi4 8 0.1171 0.1411 0.4767 1
O O5 8 0.0041 0.1442 0.9158 1
O O6 8 0.0189 0.4038 0.4109 1
O O7 8 0.1071 0.3339 0.7813 1
O O8 8 0.1113 0.0352 0.2713 1
O O9 8 0.2034 0.3529 0.5865 1
O O10 8 0.2039 0.3553 0.2167 1
O O11 8 0.2096 0.0581 0.0859 1
] | 2.719 | 0.0 | 0.5251 | 0.0 |
MP | HfHg3(SeCl3)2 | data_[Hf2Hg6Se4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7549]
_cell_length_b [7.7278]
_cell_length_c [13.4794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HfHg3(SeCl3)2]
_chemical_formula_sum '[Hf2 Hg6 Se4 Cl12]'
_cell_volume [703.2972]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.5000 0.0000 0.0000 1
Hg Hg1 4 0.0062 0.7048 0.2615 1
Hg Hg2 2 0.0000 0.0000 0.5000 1
Se Se3 4 0.1801 0.0370 0.6691 1
Cl Cl4 4 0.1941 0.1484 0.9422 1
Cl Cl5 4 0.3525 0.5504 0.6623 1
Cl Cl6 4 0.3639 0.7254 0.9347 1
] | 2.55 | 0.0 | 0.5101 | 0.0 |
MP | RbCo(CO)4 | data_[Rb8Co8C32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.5437]
_cell_length_b [5.9077]
_cell_length_c [14.5435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbCo(CO)4]
_chemical_formula_sum '[Rb8 Co8 C32 O32]'
_cell_volume [1572.6460]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1735 0.0450 0.5611 1
Co Co1 8 0.1225 0.2908 0.7613 1
C C2 8 0.0397 0.1576 0.6589 1
C C3 8 0.1061 0.4561 0.8435 1
C C4 8 0.1468 0.4845 0.6988 1
C C5 8 0.1858 0.0799 0.8409 1
O O6 8 0.0163 0.0708 0.9083 1
O O7 8 0.0939 0.4269 0.3957 1
O O8 8 0.1640 0.3778 0.1597 1
O O9 8 0.2269 0.0671 0.3974 1
] | 3.875 | 0.342 | 0.61 | 0.2288 |
MP | Dy2(SO4)3 | data_[Dy8S12O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.9240]
_cell_length_b [9.2632]
_cell_length_c [9.4843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Dy2(SO4)3]
_chemical_formula_sum '[Dy8 S12 O48]'
_cell_volume [1135.4360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.1173 0.2520 0.4657 1
S S1 8 0.1441 0.1055 0.1183 1
S S2 4 0.0000 0.4704 0.7500 1
O O3 8 0.0426 0.1675 0.0802 1
O O4 8 0.0538 0.3776 0.6464 1
O O5 8 0.0775 0.4377 0.3222 1
O O6 8 0.1423 0.0530 0.5977 1
O O7 8 0.1683 0.1366 0.2683 1
O O8 8 0.2251 0.1701 0.0270 1
] | 5.818 | 0.0 | 0.7113 | 0.0 |
MP | Na5Ho4Si4O16F | data_[Na10Ho8Si8O32F2]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.6407]
_cell_length_b [11.6407]
_cell_length_c [5.4277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5Ho4Si4O16F]
_chemical_formula_sum '[Na10 Ho8 Si8 O32 F2]'
_cell_volume [735.4909]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0892 0.6050 0.4928 1
Na Na1 2 0.0000 0.0000 0.0000 1
Ho Ho2 8 0.1155 0.1825 0.4770 1
Si Si3 8 0.1037 0.7535 0.9890 1
O O4 8 0.0336 0.7952 0.7417 1
O O5 8 0.0487 0.8129 0.2357 1
O O6 8 0.1099 0.6127 0.0127 1
O O7 8 0.2031 0.2365 0.0657 1
F F8 2 0.0000 0.0000 0.5000 1
] | 4.759 | 0.0 | 0.6608 | 0.0 |
MP | Li6Mn3V(PO4)6 | data_[Li12Mn6V2P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6046]
_cell_length_b [8.7175]
_cell_length_c [12.3664]
_cell_angle_alpha [89.4078]
_cell_angle_beta [88.1542]
_cell_angle_gamma [89.3498]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mn3V(PO4)6]
_chemical_formula_sum '[Li12 Mn6 V2 P12 O48]'
_cell_volume [927.0148]
_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 0.0738 0.6925 0.2387 1
Li Li1 1 0.0772 0.0886 0.3029 1
Li Li2 1 0.2114 0.7779 0.8258 1
Li Li3 1 0.2891 0.2817 0.6748 1
Li Li4 1 0.4171 0.1980 0.2581 1
Li Li5 1 0.4182 0.5846 0.1953 1
Li Li6 1 0.5815 0.8042 0.7385 1
Li Li7 1 0.5831 0.4151 0.8045 1
Li Li8 1 0.7067 0.7167 0.3265 1
Li Li9 1 0.7934 0.2182 0.1714 1
Li Li10 1 0.9204 0.9179 0.6990 1
Li Li11 1 0.9217 0.3053 0.7626 1
Mn Mn12 1 0.2473 0.5381 0.3989 1
Mn Mn13 1 0.2492 0.4569 0.8912 1
Mn Mn14 1 0.2518 0.9592 0.6099 1
Mn Mn15 1 0.7488 0.9628 0.8974 1
Mn Mn16 1 0.7504 0.4631 0.6014 1
Mn Mn17 1 0.7531 0.5399 0.1082 1
V V18 1 0.2521 0.0301 0.1066 1
V V19 1 0.7466 0.0426 0.3890 1
P P20 1 0.0376 0.2558 0.5037 1
P P21 1 0.1025 0.0967 0.8473 1
P P22 1 0.1034 0.3862 0.1395 1
P P23 1 0.3940 0.8841 0.3561 1
P P24 1 0.3997 0.5966 0.6559 1
P P25 1 0.4667 0.7504 0.9939 1
P P26 1 0.5388 0.2456 0.0045 1
P P27 1 0.6000 0.4003 0.3449 1
P P28 1 0.6029 0.1165 0.6427 1
P P29 1 0.8965 0.8997 0.1556 1
P P30 1 0.8990 0.6152 0.8612 1
P P31 1 0.9607 0.7521 0.4962 1
O O32 1 0.0471 0.8656 0.5683 1
O O33 1 0.0696 0.6844 0.4048 1
O O34 1 0.0767 0.5917 0.8354 1
O O35 1 0.0783 0.8894 0.1491 1
O O36 1 0.0999 0.3768 0.4215 1
O O37 1 0.1345 0.3952 0.0164 1
O O38 1 0.1412 0.2183 0.1781 1
O O39 1 0.1432 0.9738 0.7568 1
O O40 1 0.1497 0.2575 0.8055 1
O O41 1 0.1709 0.1794 0.5639 1
O O42 1 0.1755 0.0445 0.9515 1
O O43 1 0.1958 0.5073 0.2002 1
O O44 1 0.3013 0.0021 0.2865 1
O O45 1 0.3279 0.5427 0.5533 1
O O46 1 0.3334 0.6759 0.9357 1
O O47 1 0.3506 0.7588 0.6940 1
O O48 1 0.3571 0.9050 0.4776 1
O O49 1 0.3583 0.7143 0.3234 1
O O50 1 0.3604 0.4742 0.7471 1
O O51 1 0.4022 0.8683 0.0759 1
O O52 1 0.4177 0.3906 0.3498 1
O O53 1 0.4259 0.0954 0.6669 1
O O54 1 0.4296 0.1784 0.0952 1
O O55 1 0.4509 0.3657 0.9341 1
O O56 1 0.5538 0.6307 0.0646 1
O O57 1 0.5702 0.9063 0.3339 1
O O58 1 0.5756 0.8197 0.9033 1
O O59 1 0.5825 0.6045 0.6508 1
O O60 1 0.5986 0.1263 0.9210 1
O O61 1 0.6382 0.5192 0.2516 1
O O62 1 0.6401 0.1001 0.5214 1
O O63 1 0.6411 0.2851 0.6777 1
O O64 1 0.6535 0.2367 0.3091 1
O O65 1 0.6716 0.4581 0.4463 1
O O66 1 0.6748 0.3198 0.0604 1
O O67 1 0.6971 0.9955 0.7062 1
O O68 1 0.8055 0.4951 0.8007 1
O O69 1 0.8220 0.9553 0.0535 1
O O70 1 0.8277 0.8344 0.4361 1
O O71 1 0.8461 0.7401 0.1980 1
O O72 1 0.8617 0.0243 0.2451 1
O O73 1 0.8622 0.7842 0.8229 1
O O74 1 0.8685 0.6073 0.9844 1
O O75 1 0.8926 0.6313 0.5749 1
O O76 1 0.9196 0.1044 0.8517 1
O O77 1 0.9254 0.4087 0.1648 1
O O78 1 0.9280 0.3242 0.5951 1
O O79 1 0.9512 0.1409 0.4335 1
] | 0.01 | 0.021 | 0.0106 | 0.0275 |
MP | VCdPHO6 | data_[V2Cd2P2H2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4753]
_cell_length_b [6.9156]
_cell_length_c [7.3761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [VCdPHO6]
_chemical_formula_sum '[V2 Cd2 P2 H2 O12]'
_cell_volume [271.5759]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0654 0.0064 0.5428 1
Cd Cd1 2 0.4921 0.5428 0.0162 1
P P2 2 0.0556 0.7978 0.1616 1
H H3 2 0.3978 0.5964 0.6793 1
O O4 2 0.0885 0.2861 0.4792 1
O O5 2 0.0963 0.9829 0.2842 1
O O6 2 0.1118 0.6111 0.2835 1
O O7 2 0.2188 0.2911 0.9565 1
O O8 2 0.2470 0.8009 0.0367 1
O O9 2 0.3485 0.9627 0.6753 1
] | 2.036 | 0.381 | 0.4591 | 0.2464 |
MP | Li11Ti12(NiO8)4 | data_[Li33Ti36Ni12O96]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [11.9251]
_cell_length_b [11.9251]
_cell_length_c [14.5680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Li11Ti12(NiO8)4]
_chemical_formula_sum '[Li33 Ti36 Ni12 O96]'
_cell_volume [1794.1403]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.2516 0.5000 1
Li Li1 9 0.0000 0.4980 0.0000 1
Li Li2 9 0.0000 0.7480 0.5000 1
Li Li3 6 0.0000 0.0000 0.1266 1
Ti Ti4 18 0.0831 0.1688 0.6716 1
Ti Ti5 9 0.0000 0.4980 0.5000 1
Ti Ti6 9 0.0000 0.7593 0.0000 1
Ni Ni7 9 0.0000 0.2455 0.0000 1
Ni Ni8 3 0.0000 0.0000 0.5000 1
O O9 18 0.0097 0.5126 0.2606 1
O O10 18 0.0134 0.2581 0.7476 1
O O11 18 0.0139 0.7533 0.7453 1
O O12 18 0.0764 0.1575 0.4074 1
O O13 18 0.0835 0.9022 0.9176 1
O O14 6 0.0000 0.0000 0.2609 1
] | 0.051 | 0.077 | 0.0383 | 0.076 |
MP | NaCaAlSi2O7 | data_[Na4Ca4Al4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6973]
_cell_length_b [7.7693]
_cell_length_c [9.8909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaCaAlSi2O7]
_chemical_formula_sum '[Na4 Ca4 Al4 Si8 O28]'
_cell_volume [591.5043]
_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 0.1038 0.1601 0.9929 1
Ca Ca1 4 0.1275 0.1200 0.4473 1
Al Al2 4 0.2418 0.5003 0.5002 1
Si Si3 4 0.0948 0.8485 0.6826 1
Si Si4 4 0.1106 0.8555 0.1832 1
O O5 4 0.0735 0.4115 0.3948 1
O O6 4 0.0776 0.4242 0.9006 1
O O7 4 0.0988 0.8408 0.8429 1
O O8 4 0.1014 0.8529 0.3432 1
O O9 4 0.1616 0.6721 0.6023 1
O O10 4 0.1731 0.6769 0.1018 1
O O11 4 0.2458 0.9966 0.6341 1
] | 4.359 | 0.197 | 0.639 | 0.1543 |
MP | ScF3 | data_[Sc2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [3.6881]
_cell_length_b [7.0514]
_cell_length_c [3.3500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [ScF3]
_chemical_formula_sum '[Sc2 F6]'
_cell_volume [86.7448]
_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
[
Sc Sc0 2 0.0000 0.9950 0.0000 1
F F1 4 0.2367 0.7559 0.8171 1
F F2 2 0.0000 0.4933 0.5000 1
] | 1.763 | 0.875 | 0.4277 | 0.42 |
MP | Y3SbO7 | data_[Y12Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.4937]
_cell_length_b [10.6044]
_cell_length_c [7.5485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y3SbO7]
_chemical_formula_sum '[Y12 Sb4 O28]'
_cell_volume [599.8456]
_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 8 0.2341 0.2343 0.7500 1
Y Y1 4 0.0000 0.5000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1974 0.1246 0.0298 1
O O4 4 0.0000 0.0698 0.7500 1
O O5 4 0.0000 0.3632 0.7500 1
O O6 4 0.0000 0.3696 0.2500 1
] | 2.809 | 0.0 | 0.5327 | 0.0 |
MP | Zn(BrO6)2 | data_[Zn4Br8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.5797]
_cell_length_b [9.5797]
_cell_length_c [9.5797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Zn(BrO6)2]
_chemical_formula_sum '[Zn4 Br8 O48]'
_cell_volume [879.1419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Br Br1 8 0.2414 0.7414 0.7586 1
O O2 24 0.0395 0.6978 0.4532 1
O O3 24 0.1202 0.1590 0.6824 1
] | 0.055 | 0.664 | 0.0406 | 0.3549 |
MP | K6Tl2Sb3 | data_[K48Tl16Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1317]
_cell_length_b [17.3716]
_cell_length_c [20.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K6Tl2Sb3]
_chemical_formula_sum '[K48 Tl16 Sb24]'
_cell_volume [3422.0401]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0318 0.0937 0.9457 1
K K1 8 0.0556 0.2723 0.4464 1
K K2 8 0.0891 0.4254 0.9458 1
K K3 8 0.1683 0.2440 0.8224 1
K K4 8 0.1717 0.4153 0.3225 1
K K5 4 0.0000 0.0236 0.7500 1
K K6 4 0.0000 0.2001 0.2500 1
Tl Tl7 8 0.1466 0.4144 0.7277 1
Tl Tl8 8 0.2097 0.0849 0.4292 1
Sb Sb9 8 0.1216 0.0887 0.1306 1
Sb Sb10 8 0.1578 0.2706 0.6351 1
Sb Sb11 8 0.1662 0.4387 0.1381 1
] | 0.253 | 0.0 | 0.1283 | 0.0 |
MP | SiTePt | data_[Si8Te8Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.2231]
_cell_length_b [6.3212]
_cell_length_c [12.6321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SiTePt]
_chemical_formula_sum '[Si8 Te8 Pt8]'
_cell_volume [496.9112]
_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
[
Si Si0 8 0.1289 0.6666 0.5609 1
Te Te1 8 0.1170 0.0837 0.3253 1
Pt Pt2 8 0.0255 0.1871 0.1136 1
] | 0.334 | 0.0 | 0.156 | 0.0 |
MP | MgSi2NiO6 | data_[Mg4Si8Ni4O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7714]
_cell_length_b [9.0047]
_cell_length_c [5.2826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgSi2NiO6]
_chemical_formula_sum '[Mg4 Si8 Ni4 O24]'
_cell_volume [440.0138]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2460 0.7500 1
Si Si1 8 0.2017 0.4110 0.2471 1
Ni Ni2 4 0.0000 0.0976 0.2500 1
O O3 8 0.1204 0.0891 0.6481 1
O O4 8 0.1234 0.2556 0.1330 1
O O5 8 0.1464 0.4688 0.4951 1
] | 4.564 | 0.027 | 0.6504 | 0.0335 |
MP | K4Ru(NO2)6 | data_[K12Ru3N18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.5988]
_cell_length_b [7.5988]
_cell_length_c [22.5699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K4Ru(NO2)6]
_chemical_formula_sum '[K12 Ru3 N18 O36]'
_cell_volume [1128.6396]
_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 6 0.0000 0.0000 0.1925 1
K K1 6 0.0000 0.0000 0.3790 1
Ru Ru2 3 0.0000 0.0000 0.0000 1
N N3 18 0.0801 0.5404 0.6123 1
O O4 18 0.0266 0.7561 0.7128 1
O O5 18 0.0296 0.7602 0.9022 1
] | 2.364 | 0.074 | 0.4927 | 0.0737 |
MP | Nd2Si2O7 | data_[Nd8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4354]
_cell_length_b [8.6877]
_cell_length_c [13.0898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Nd2Si2O7]
_chemical_formula_sum '[Nd8 Si8 O28]'
_cell_volume [618.1183]
_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 0.0072 0.9460 0.7683 1
Nd Nd1 4 0.0133 0.3536 0.4109 1
Si Si2 4 0.0229 0.2509 0.1793 1
Si Si3 4 0.0240 0.5024 0.0246 1
O O4 4 0.0130 0.3244 0.0641 1
O O5 4 0.0841 0.5098 0.9032 1
O O6 4 0.1012 0.0703 0.1748 1
O O7 4 0.2293 0.0966 0.4426 1
O O8 4 0.2360 0.7786 0.2590 1
O O9 4 0.2477 0.3260 0.2473 1
O O10 4 0.2478 0.3962 0.5751 1
] | 5.235 | 0.003 | 0.6847 | 0.0058 |
MP | VCrO3 | data_[V4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1063]
_cell_length_b [5.4969]
_cell_length_c [8.8471]
_cell_angle_alpha [105.5383]
_cell_angle_beta [90.0132]
_cell_angle_gamma [117.6612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VCrO3]
_chemical_formula_sum '[V4 Cr4 O12]'
_cell_volume [209.6349]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.2775 0.5527 0.4272 1
V V1 1 0.5257 0.0506 0.1742 1
V V2 1 0.7232 0.4465 0.5752 1
V V3 1 0.7749 0.5525 0.9233 1
Cr Cr4 1 0.0222 0.0452 0.6748 1
Cr Cr5 1 0.2249 0.4505 0.0748 1
Cr Cr6 1 0.4756 0.9544 0.8269 1
Cr Cr7 1 0.9770 0.9515 0.3242 1
O O8 1 0.1789 0.7528 0.6276 1
O O9 1 0.2222 0.7480 0.2764 1
O O10 1 0.2247 0.7499 0.9732 1
O O11 1 0.2748 0.2458 0.5265 1
O O12 1 0.2764 0.2501 0.2232 1
O O13 1 0.3197 0.2484 0.8747 1
O O14 1 0.6785 0.7483 0.1244 1
O O15 1 0.7223 0.7535 0.7765 1
O O16 1 0.7257 0.7519 0.4727 1
O O17 1 0.7754 0.2472 0.7228 1
O O18 1 0.7781 0.2519 0.0265 1
O O19 1 0.8225 0.2484 0.3751 1
] | 1.681 | 0.009 | 0.4175 | 0.014 |
MP | Li4Ti5Mn4O18 | data_[Li8Ti10Mn8O36]
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 [Pbam]
_cell_length_a [9.1097]
_cell_length_b [26.3940]
_cell_length_c [2.9177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti5Mn4O18]
_chemical_formula_sum '[Li8 Ti10 Mn8 O36]'
_cell_volume [701.5270]
_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 0.1890 0.9917 0.0000 1
Li Li1 4 0.2055 0.1869 0.0000 1
Ti Ti2 4 0.0023 0.8981 0.0000 1
Ti Ti3 4 0.1429 0.8081 0.5000 1
Ti Ti4 2 0.0000 0.5000 0.0000 1
Mn Mn5 4 0.0143 0.3083 0.0000 1
Mn Mn6 4 0.1494 0.5881 0.5000 1
O O7 4 0.0118 0.5758 0.0000 1
O O8 4 0.0510 0.9418 0.5000 1
O O9 4 0.0525 0.1556 0.5000 1
O O10 4 0.0942 0.7644 0.0000 1
O O11 4 0.1167 0.6697 0.5000 1
O O12 4 0.1465 0.4994 0.5000 1
O O13 4 0.1472 0.2907 0.5000 1
O O14 4 0.1802 0.8587 0.0000 1
O O15 4 0.2077 0.0849 0.0000 1
] | 0.939 | 0.069 | 0.3036 | 0.0698 |
MP | La3Mg2MoS8 | data_[La9Mg6Mo3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1284]
_cell_length_b [8.1284]
_cell_length_c [19.1305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La3Mg2MoS8]
_chemical_formula_sum '[La9 Mg6 Mo3 S24]'
_cell_volume [1094.6188]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 9 0.0000 0.5000 0.0000 1
Mg Mg1 6 0.0000 0.0000 0.1256 1
Mo Mo2 3 -0.0000 -0.0000 0.5000 1
S S3 18 0.0219 0.5110 0.2410 1
S S4 6 0.0000 0.0000 0.2519 1
] | 0.498 | 0.222 | 0.2045 | 0.1684 |
MP | CdC2S2(NO)6 | data_[Cd2C4S4N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7802]
_cell_length_b [12.5652]
_cell_length_c [12.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdC2S2(NO)6]
_chemical_formula_sum '[Cd2 C4 S4 N12 O12]'
_cell_volume [745.5580]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
C C1 4 0.4970 0.6175 0.8020 1
S S2 4 0.3605 0.0837 0.2212 1
N N3 4 0.0508 0.7116 0.5342 1
N N4 4 0.3889 0.5287 0.7728 1
N N5 4 0.4125 0.2031 0.6684 1
O O6 4 0.0616 0.6925 0.0485 1
O O7 4 0.1020 0.1496 0.9144 1
O O8 4 0.1886 0.6637 0.4675 1
] | 0.574 | 0.958 | 0.2243 | 0.443 |
MP | Sr3Ca(Fe2O5)2 | data_[Sr24Ca8Fe32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1599]
_cell_length_b [11.5354]
_cell_length_c [17.4450]
_cell_angle_alpha [109.2378]
_cell_angle_beta [108.5099]
_cell_angle_gamma [90.0451]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3Ca(Fe2O5)2]
_chemical_formula_sum '[Sr24 Ca8 Fe32 O80]'
_cell_volume [1996.6954]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0552 0.7944 0.1075 1
Sr Sr1 1 0.0569 0.2963 0.6114 1
Sr Sr2 1 0.0575 0.7965 0.6115 1
Sr Sr3 1 0.1967 0.4359 0.3897 1
Sr Sr4 1 0.1971 0.9357 0.3907 1
Sr Sr5 1 0.3044 0.5633 0.1074 1
Sr Sr6 1 0.3064 0.0646 0.6098 1
Sr Sr7 1 0.3068 0.5644 0.6105 1
Sr Sr8 1 0.4461 0.2057 0.8908 1
Sr Sr9 1 0.4464 0.2041 0.3898 1
Sr Sr10 1 0.4474 0.7052 0.3909 1
Sr Sr11 1 0.5543 0.2940 0.1076 1
Sr Sr12 1 0.5545 0.7944 0.1073 1
Sr Sr13 1 0.5570 0.7963 0.6115 1
Sr Sr14 1 0.5573 0.2963 0.6112 1
Sr Sr15 1 0.6970 0.4361 0.3910 1
Sr Sr16 1 0.6976 0.9363 0.3915 1
Sr Sr17 1 0.8053 0.0640 0.1074 1
Sr Sr18 1 0.8055 0.5628 0.1074 1
Sr Sr19 1 0.8064 0.5646 0.6098 1
Sr Sr20 1 0.8070 0.0646 0.6109 1
Sr Sr21 1 0.9466 0.7065 0.8906 1
Sr Sr22 1 0.9473 0.2049 0.3912 1
Sr Sr23 1 0.9474 0.7052 0.3915 1
Ca Ca24 1 0.0541 0.2877 0.1037 1
Ca Ca25 1 0.1981 0.4331 0.8947 1
Ca Ca26 1 0.1992 0.9336 0.8957 1
Ca Ca27 1 0.3031 0.0658 0.1036 1
Ca Ca28 1 0.4491 0.7116 0.8941 1
Ca Ca29 1 0.6982 0.9334 0.8949 1
Ca Ca30 1 0.6983 0.4328 0.8946 1
Ca Ca31 1 0.9500 0.2119 0.8952 1
Fe Fe32 1 0.0034 0.4972 0.9972 1
Fe Fe33 1 0.0042 0.0000 0.5003 1
Fe Fe34 1 0.0045 0.0002 0.9972 1
Fe Fe35 1 0.0046 0.4999 0.5002 1
Fe Fe36 1 0.1065 0.5863 0.2474 1
Fe Fe37 1 0.1067 0.0917 0.7545 1
Fe Fe38 1 0.1086 0.0921 0.2484 1
Fe Fe39 1 0.1101 0.5908 0.7532 1
Fe Fe40 1 0.2524 0.2483 0.9979 1
Fe Fe41 1 0.2541 0.7492 0.9970 1
Fe Fe42 1 0.2542 0.7498 0.5002 1
Fe Fe43 1 0.2543 0.2505 0.5000 1
Fe Fe44 1 0.3539 0.4054 0.2472 1
Fe Fe45 1 0.3562 0.9110 0.2472 1
Fe Fe46 1 0.3574 0.9094 0.7529 1
Fe Fe47 1 0.3579 0.4143 0.7540 1
Fe Fe48 1 0.5025 0.4987 0.9952 1
Fe Fe49 1 0.5030 0.9978 0.9970 1
Fe Fe50 1 0.5037 0.4998 0.5001 1
Fe Fe51 1 0.5045 0.0003 0.5003 1
Fe Fe52 1 0.6040 0.0898 0.2476 1
Fe Fe53 1 0.6068 0.5916 0.7542 1
Fe Fe54 1 0.6069 0.5894 0.2489 1
Fe Fe55 1 0.6103 0.0906 0.7532 1
Fe Fe56 1 0.7520 0.7479 0.9961 1
Fe Fe57 1 0.7538 0.2501 0.5002 1
Fe Fe58 1 0.7542 0.7505 0.5004 1
Fe Fe59 1 0.7553 0.2485 0.9970 1
Fe Fe60 1 0.8570 0.9098 0.2491 1
Fe Fe61 1 0.8577 0.4093 0.7531 1
Fe Fe62 1 0.8583 0.9144 0.7544 1
Fe Fe63 1 0.8588 0.4088 0.2488 1
O O64 1 0.0812 0.5986 0.1386 1
O O65 1 0.0814 0.0943 0.6423 1
O O66 1 0.0832 0.5946 0.6415 1
O O67 1 0.0849 0.1049 0.1393 1
O O68 1 0.1232 0.1209 0.9875 1
O O69 1 0.1243 0.6218 0.4912 1
O O70 1 0.1243 0.6174 0.9860 1
O O71 1 0.1243 0.1222 0.4917 1
O O72 1 0.1318 0.3749 0.0099 1
O O73 1 0.1333 0.8781 0.5094 1
O O74 1 0.1334 0.3783 0.5095 1
O O75 1 0.1386 0.8832 0.0110 1
O O76 1 0.1778 0.4312 0.2412 1
O O77 1 0.1848 0.9413 0.2485 1
O O78 1 0.1866 0.4414 0.7591 1
O O79 1 0.1873 0.9435 0.7597 1
O O80 1 0.1921 0.2066 0.3602 1
O O81 1 0.1924 0.7030 0.3586 1
O O82 1 0.1928 0.2174 0.8603 1
O O83 1 0.1945 0.7170 0.8596 1
O O84 1 0.3295 0.7947 0.6409 1
O O85 1 0.3315 0.2982 0.6424 1
O O86 1 0.3317 0.7899 0.1385 1
O O87 1 0.3327 0.2839 0.1388 1
O O88 1 0.3694 0.1134 0.9877 1
O O89 1 0.3718 0.6168 0.9837 1
O O90 1 0.3745 0.6193 0.4916 1
O O91 1 0.3745 0.1196 0.4916 1
O O92 1 0.3813 0.3819 0.0080 1
O O93 1 0.3825 0.8819 0.0086 1
O O94 1 0.3832 0.8809 0.5092 1
O O95 1 0.3834 0.3809 0.5094 1
O O96 1 0.4275 0.0603 0.2415 1
O O97 1 0.4347 0.5554 0.2484 1
O O98 1 0.4347 0.5685 0.7581 1
O O99 1 0.4370 0.0578 0.7514 1
O O100 1 0.4391 0.4038 0.3592 1
O O101 1 0.4418 0.9056 0.3585 1
O O102 1 0.4464 0.8952 0.8601 1
O O103 1 0.4485 0.4003 0.8605 1
O O104 1 0.5811 0.5968 0.1386 1
O O105 1 0.5813 0.5942 0.6422 1
O O106 1 0.5831 0.0945 0.6413 1
O O107 1 0.5832 0.0966 0.1379 1
O O108 1 0.6210 0.6195 0.9841 1
O O109 1 0.6240 0.1221 0.4912 1
O O110 1 0.6241 0.6222 0.4916 1
O O111 1 0.6249 0.1175 0.9862 1
O O112 1 0.6316 0.8757 0.0062 1
O O113 1 0.6328 0.3783 0.5092 1
O O114 1 0.6330 0.8782 0.5094 1
O O115 1 0.6349 0.3784 0.0074 1
O O116 1 0.6849 0.9413 0.2491 1
O O117 1 0.6864 0.4400 0.2486 1
O O118 1 0.6867 0.9412 0.7591 1
O O119 1 0.6873 0.4433 0.7595 1
O O120 1 0.6890 0.2053 0.3590 1
O O121 1 0.6912 0.7060 0.3598 1
O O122 1 0.6936 0.7177 0.8596 1
O O123 1 0.6956 0.2165 0.8593 1
O O124 1 0.8294 0.2949 0.6411 1
O O125 1 0.8308 0.7924 0.1385 1
O O126 1 0.8314 0.7982 0.6425 1
O O127 1 0.8360 0.2925 0.1385 1
O O128 1 0.8697 0.6131 0.9861 1
O O129 1 0.8745 0.6196 0.4919 1
O O130 1 0.8745 0.1196 0.4917 1
O O131 1 0.8750 0.1189 0.9859 1
O O132 1 0.8826 0.8825 0.0080 1
O O133 1 0.8831 0.3809 0.5094 1
O O134 1 0.8834 0.8812 0.5098 1
O O135 1 0.8869 0.3776 0.0088 1
O O136 1 0.9346 0.0686 0.7582 1
O O137 1 0.9354 0.5597 0.2496 1
O O138 1 0.9369 0.5577 0.7514 1
O O139 1 0.9370 0.0586 0.2487 1
O O140 1 0.9416 0.9039 0.3599 1
O O141 1 0.9419 0.4036 0.3600 1
O O142 1 0.9475 0.3949 0.8604 1
O O143 1 0.9498 0.9016 0.8612 1
] | 0.741 | 0.015 | 0.2634 | 0.021 |
MP | Rb3YCl6 | data_[Rb24Y8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.1812]
_cell_length_b [8.0220]
_cell_length_c [13.0728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3YCl6]
_chemical_formula_sum '[Rb24 Y8 Cl48]'
_cell_volume [2707.9206]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0497 0.2554 0.4334 1
Rb Rb1 8 0.1534 0.3152 0.1465 1
Rb Rb2 8 0.1631 0.1879 0.8052 1
Y Y3 4 0.0000 0.2085 0.7500 1
Y Y4 4 0.2500 0.2500 0.5000 1
Cl Cl5 8 0.0560 0.2199 0.9367 1
Cl Cl6 8 0.0601 0.4347 0.6806 1
Cl Cl7 8 0.0609 0.0378 0.2041 1
Cl Cl8 8 0.1702 0.4449 0.4227 1
Cl Cl9 8 0.1799 0.0293 0.5342 1
Cl Cl10 8 0.2492 0.3864 0.6866 1
] | 5.016 | 0.0 | 0.6739 | 0.0 |
MP | KAlF4 | data_[K1Al1F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6769]
_cell_length_b [3.6769]
_cell_length_c [6.2834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KAlF4]
_chemical_formula_sum '[K1 Al1 F4]'
_cell_volume [84.9474]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.5000 0.5000 1
F F2 2 0.0000 0.5000 0.5000 1
F F3 2 0.5000 0.5000 0.2150 1
] | 6.793 | 0.013 | 0.7506 | 0.0188 |
MP | AsC3N3F8 | data_[As8C24N24F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2632]
_cell_length_b [10.3368]
_cell_length_c [13.8878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AsC3N3F8]
_chemical_formula_sum '[As8 C24 N24 F64]'
_cell_volume [1721.1047]
_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
[
As As0 8 0.0374 0.2273 0.4433 1
C C1 8 0.1874 0.3976 0.8797 1
C C2 8 0.2021 0.0037 0.9717 1
C C3 8 0.2137 0.0638 0.6309 1
N N4 8 0.1652 0.0816 0.5240 1
N N5 8 0.2140 0.5266 0.3170 1
N N6 8 0.2252 0.4033 0.9847 1
F F7 8 0.0224 0.1770 0.9718 1
F F8 8 0.0348 0.1020 0.1446 1
F F9 8 0.0648 0.3428 0.1211 1
F F10 8 0.1123 0.7379 0.8681 1
F F11 8 0.1151 0.3043 0.8315 1
F F12 8 0.1245 0.3356 0.5413 1
F F13 8 0.1598 0.0072 0.3678 1
F F14 8 0.1844 0.1443 0.6874 1
] | 4.021 | 0.061 | 0.619 | 0.0635 |
MP | VNi3(PO4)4 | data_[V1Ni3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8237]
_cell_length_b [5.7975]
_cell_length_c [9.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [VNi3(PO4)4]
_chemical_formula_sum '[V1 Ni3 P4 O16]'
_cell_volume [277.1260]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0281 0.5000 0.7247 1
Ni Ni1 1 0.4620 0.5000 0.2325 1
Ni Ni2 1 0.5386 0.0000 0.7730 1
Ni Ni3 1 0.9692 0.0000 0.2720 1
P P4 1 0.0644 0.0000 0.5907 1
P P5 1 0.4045 0.0000 0.0971 1
P P6 1 0.6067 0.5000 0.9053 1
P P7 1 0.9203 0.5000 0.4005 1
O O8 2 0.2040 0.2114 0.6755 1
O O9 2 0.2597 0.2069 0.1690 1
O O10 2 0.7597 0.3007 0.8251 1
O O11 2 0.7647 0.2923 0.3370 1
O O12 1 0.1736 0.0000 0.4499 1
O O13 1 0.2303 0.5000 0.3972 1
O O14 1 0.2934 0.5000 0.8656 1
O O15 1 0.3416 0.0000 0.9449 1
O O16 1 0.6588 0.5000 0.0527 1
O O17 1 0.7216 0.0000 0.1117 1
O O18 1 0.7548 0.0000 0.6061 1
O O19 1 0.8557 0.5000 0.5628 1
] | 0.015 | 0.088 | 0.0146 | 0.0842 |
MP | UFeO4 | data_[U4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.9151]
_cell_length_b [12.0703]
_cell_length_c [5.1772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [UFeO4]
_chemical_formula_sum '[U4 Fe4 O16]'
_cell_volume [307.1422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.1702 0.2500 1
Fe Fe1 4 0.0000 0.4379 0.2500 1
O O2 8 0.2215 0.3096 0.4072 1
O O3 8 0.2313 0.4453 0.9257 1
] | 0.75 | 0.032 | 0.2653 | 0.0383 |
MP | Ce4Se3N2 | data_[Ce16Se12N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9690]
_cell_length_b [10.0508]
_cell_length_c [6.4168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce4Se3N2]
_chemical_formula_sum '[Ce16 Se12 N8]'
_cell_volume [836.4219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1243 0.3186 0.4701 1
Ce Ce1 8 0.1643 0.0771 0.9266 1
Se Se2 8 0.1151 0.3708 0.9665 1
Se Se3 4 0.0000 0.0984 0.2500 1
N N4 8 0.2063 0.1258 0.5863 1
] | 0.014 | 0.0 | 0.0138 | 0.0 |
MP | CrP2O7 | data_[Cr2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.6161]
_cell_length_b [7.9033]
_cell_length_c [4.5486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CrP2O7]
_chemical_formula_sum '[Cr2 P4 O14]'
_cell_volume [231.9231]
_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 0.8877 0.0000 1
P P1 4 0.2030 0.5371 0.4099 1
O O2 4 0.1312 0.0529 0.2954 1
O O3 4 0.1537 0.7090 0.2634 1
O O4 4 0.2397 0.9033 0.8026 1
O O5 2 0.0000 0.4611 0.5000 1
] | 0.808 | 0.066 | 0.2776 | 0.0675 |
MP | NaScTl2F6 | data_[Na4Sc4Tl8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7514]
_cell_length_b [8.7514]
_cell_length_c [8.7514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaScTl2F6]
_chemical_formula_sum '[Na4 Sc4 Tl8 F24]'
_cell_volume [670.2531]
_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
Sc Sc1 4 0.0000 0.0000 0.0000 1
Tl Tl2 8 0.2500 0.2500 0.2500 1
F F3 24 0.0000 0.0000 0.2331 1
] | 4.521 | 0.0 | 0.648 | 0.0 |
MP | K2PrI5 | data_[K8Pr4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.6583]
_cell_length_b [9.9482]
_cell_length_c [9.3398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2PrI5]
_chemical_formula_sum '[K8 Pr4 I20]'
_cell_volume [1361.9698]
_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 0.1722 0.0055 0.9349 1
Pr Pr1 4 0.0056 0.2500 0.4196 1
I I2 8 0.0739 0.5462 0.3305 1
I I3 4 0.0065 0.2500 0.0704 1
I I4 4 0.1838 0.2500 0.6206 1
I I5 4 0.2070 0.7500 0.6574 1
] | 3.111 | 0.0 | 0.5569 | 0.0 |
MP | As2S2F3 | data_[As16S16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.1582]
_cell_length_b [20.2003]
_cell_length_c [9.9625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [As2S2F3]
_chemical_formula_sum '[As16 S16 F24]'
_cell_volume [1239.3156]
_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
[
As As0 8 0.0016 0.6745 0.1231 1
As As1 4 0.0551 0.5089 0.2500 1
As As2 4 0.4872 0.1636 0.7500 1
S S3 8 0.1420 0.5768 0.0766 1
S S4 4 0.3090 0.0371 0.2500 1
S S5 4 0.3090 0.1367 0.2500 1
F F6 8 0.3660 0.1138 0.6240 1
F F7 8 0.3942 0.7143 0.6244 1
F F8 4 0.2505 0.2159 0.7500 1
F F9 4 0.2788 0.6120 0.7500 1
] | 2.463 | 0.07 | 0.5021 | 0.0706 |
MP | LaSe2O9 | data_[La4Se8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [7.4412]
_cell_length_b [9.3933]
_cell_length_c [13.4356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaSe2O9]
_chemical_formula_sum '[La4 Se8 O36]'
_cell_volume [839.9734]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.3077 0.5996 0.5638 1
Se Se1 4 0.0892 0.1131 0.8223 1
Se Se2 4 0.4807 0.2115 0.6174 1
O O3 4 0.0025 0.5372 0.5929 1
O O4 4 0.0026 0.0275 0.7013 1
O O5 4 0.1129 0.6552 0.0405 1
O O6 4 0.3036 0.1136 0.5188 1
O O7 4 0.3329 0.7474 0.4169 1
O O8 4 0.3395 0.0697 0.9032 1
O O9 4 0.3810 0.1377 0.1384 1
O O10 4 0.4132 0.6294 0.7585 1
O O11 4 0.4483 0.1851 0.3562 1
] | 0.014 | 0.347 | 0.0138 | 0.2311 |
MP | Rb15W7N19 | data_[Rb30W14N38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2422]
_cell_length_b [12.9479]
_cell_length_c [20.0130]
_cell_angle_alpha [90.1634]
_cell_angle_beta [94.4548]
_cell_angle_gamma [99.3879]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb15W7N19]
_chemical_formula_sum '[Rb30 W14 N38]'
_cell_volume [1845.6951]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0243 0.6568 0.9865 1
Rb Rb1 2 0.0443 0.3261 0.2143 1
Rb Rb2 2 0.0578 0.9593 0.6213 1
Rb Rb3 2 0.1190 0.1024 0.1014 1
Rb Rb4 2 0.1457 0.8324 0.1693 1
Rb Rb5 2 0.2571 0.2539 0.7249 1
Rb Rb6 2 0.2651 0.7407 0.6035 1
Rb Rb7 2 0.2843 0.9195 0.9998 1
Rb Rb8 2 0.2881 0.9812 0.8077 1
Rb Rb9 2 0.3726 0.8729 0.3439 1
Rb Rb10 2 0.3760 0.1005 0.4757 1
Rb Rb11 2 0.3768 0.6118 0.1563 1
Rb Rb12 2 0.4394 0.5595 0.7201 1
Rb Rb13 2 0.4828 0.3776 0.5653 1
Rb Rb14 1 0.0000 0.5000 0.5000 1
Rb Rb15 1 0.5000 0.5000 0.0000 1
W W16 2 0.0208 0.2249 0.5542 1
W W17 2 0.1110 0.5836 0.3159 1
W W18 2 0.1516 0.4550 0.8566 1
W W19 2 0.2439 0.3389 0.3958 1
W W20 2 0.3163 0.2140 0.9420 1
W W21 2 0.3475 0.1365 0.2713 1
W W22 2 0.4352 0.7255 0.8806 1
N N23 2 0.0322 0.6712 0.3804 1
N N24 2 0.0389 0.5183 0.0978 1
N N25 2 0.0640 0.4281 0.7640 1
N N26 2 0.1074 0.1140 0.9436 1
N N27 2 0.1132 0.2894 0.4715 1
N N28 2 0.1227 0.4477 0.3522 1
N N29 2 0.1619 0.0263 0.2469 1
N N30 2 0.1858 0.8750 0.4675 1
N N31 2 0.2106 0.1658 0.5945 1
N N32 2 0.2352 0.7907 0.8838 1
N N33 2 0.2461 0.3389 0.8962 1
N N34 2 0.2483 0.2286 0.3342 1
N N35 2 0.3400 0.6416 0.2929 1
N N36 2 0.3485 0.5768 0.8641 1
N N37 2 0.4175 0.2495 0.0351 1
N N38 2 0.4222 0.2167 0.1909 1
N N39 2 0.4547 0.9137 0.6864 1
N N40 2 0.4819 0.3946 0.4234 1
N N41 2 0.4912 0.1649 0.8945 1
] | 1.482 | 0.0 | 0.3912 | 0.0 |
MP | Cs4FeO4 | data_[Cs16Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1598]
_cell_length_b [7.0669]
_cell_length_c [11.7026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs4FeO4]
_chemical_formula_sum '[Cs16 Fe4 O16]'
_cell_volume [910.1738]
_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 0.0626 0.5774 0.3283 1
Cs Cs1 4 0.1598 0.1147 0.5067 1
Cs Cs2 4 0.3910 0.2099 0.7819 1
Cs Cs3 4 0.4032 0.7369 0.9341 1
Fe Fe4 4 0.2384 0.6267 0.6466 1
O O5 4 0.0932 0.7223 0.5762 1
O O6 4 0.1999 0.0052 0.2723 1
O O7 4 0.3309 0.0412 0.0745 1
O O8 4 0.3360 0.6605 0.1704 1
] | 2.0 | 0.0 | 0.4551 | 0.0 |
MP | HoAgS2 | data_[Ho8Ag8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.6331]
_cell_length_b [7.6390]
_cell_length_c [12.4963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HoAgS2]
_chemical_formula_sum '[Ho8 Ag8 S16]'
_cell_volume [728.6441]
_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
[
Ho Ho0 2 0.0019 0.7456 0.7537 1
Ho Ho1 2 0.2458 0.5008 0.4958 1
Ho Ho2 2 0.2546 0.9983 0.9962 1
Ho Ho3 2 0.4981 0.7535 0.2534 1
Ag Ag4 2 0.0001 0.2439 0.7304 1
Ag Ag5 2 0.2436 0.9900 0.4772 1
Ag Ag6 2 0.2484 0.4967 0.9789 1
Ag Ag7 2 0.4918 0.7370 0.7615 1
S S8 2 0.0192 0.7290 0.9740 1
S S9 2 0.0207 0.2289 0.4646 1
S S10 2 0.2270 0.4742 0.7147 1
S S11 2 0.2305 0.5172 0.2759 1
S S12 2 0.2700 0.0199 0.2151 1
S S13 2 0.2734 0.9767 0.7758 1
S S14 2 0.4800 0.2682 0.9649 1
S S15 2 0.4827 0.7676 0.4747 1
] | 1.501 | 0.0 | 0.3938 | 0.0 |
MP | Li4Ti2Mn3Ni3O16 | data_[Li8Ti4Mn6Ni6O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2254]
_cell_length_b [5.7695]
_cell_length_c [9.4677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti2Mn3Ni3O16]
_chemical_formula_sum '[Li8 Ti4 Mn6 Ni6 O32]'
_cell_volume [558.1684]
_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 0.0051 0.0000 0.0074 1
Li Li1 2 0.1677 0.5000 0.6054 1
Li Li2 2 0.3396 0.0000 0.1053 1
Li Li3 2 0.4976 0.5000 0.5037 1
Ti Ti4 2 0.1684 0.5000 0.0057 1
Ti Ti5 2 0.3281 0.0000 0.5030 1
Mn Mn6 4 0.4128 0.2445 0.7843 1
Mn Mn7 2 0.3274 0.5000 0.2822 1
Ni Ni8 4 0.0851 0.2537 0.2858 1
Ni Ni9 2 0.1701 0.0000 0.7870 1
O O10 4 0.0778 0.2570 0.9084 1
O O11 4 0.2489 0.2824 0.1551 1
O O12 4 0.2663 0.2273 0.6576 1
O O13 4 0.4064 0.2507 0.4047 1
O O14 2 0.0249 0.5000 0.1628 1
O O15 2 0.1601 0.0000 0.4046 1
O O16 2 0.1703 0.5000 0.3867 1
O O17 2 0.3368 0.5000 0.8973 1
O O18 2 0.3434 0.0000 0.8936 1
O O19 2 0.4809 0.0000 0.6672 1
O O20 2 0.4925 0.5000 0.6924 1
O O21 2 0.4946 0.5000 0.1958 1
] | 0.021 | 0.046 | 0.019 | 0.0509 |
MP | Cu2H2Se2O7 | data_[Cu8H8Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
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 [8.5512]
_cell_length_b [7.6380]
_cell_length_c [10.6313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2H2Se2O7]
_chemical_formula_sum '[Cu8 H8 Se8 O28]'
_cell_volume [645.5080]
_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
[
Cu Cu0 4 0.0791 0.6978 0.5270 1
Cu Cu1 4 0.3419 0.7097 0.8893 1
H H2 4 0.1730 0.0867 0.6035 1
H H3 4 0.2723 0.2413 0.0746 1
Se Se4 4 0.0589 0.0981 0.2853 1
Se Se5 4 0.4874 0.5617 0.6710 1
O O6 4 0.0291 0.5175 0.3801 1
O O7 4 0.1243 0.6260 0.1769 1
O O8 4 0.1290 0.5987 0.8714 1
O O9 4 0.1614 0.2017 0.5593 1
O O10 4 0.3226 0.6819 0.5525 1
O O11 4 0.3992 0.5217 0.7892 1
O O12 4 0.4611 0.1460 0.0976 1
] | 0.312 | 0.011 | 0.1488 | 0.0164 |
MP | Ba2SbAu | data_[Ba8Sb4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3252]
_cell_length_b [8.3252]
_cell_length_c [8.3252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2SbAu]
_chemical_formula_sum '[Ba8 Sb4 Au4]'
_cell_volume [577.0092]
_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 0.2500 0.2500 0.2500 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
] | 0.596 | 0.025 | 0.2298 | 0.0315 |
MP | MoP4O13 | data_[Mo2P8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1302]
_cell_length_b [7.9721]
_cell_length_c [13.8595]
_cell_angle_alpha [80.3430]
_cell_angle_beta [82.9715]
_cell_angle_gamma [81.8781]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoP4O13]
_chemical_formula_sum '[Mo2 P8 O26]'
_cell_volume [550.3553]
_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 2 0.4334 0.0572 0.2585 1
P P1 2 0.0085 0.8942 0.1458 1
P P2 2 0.1377 0.7759 0.6359 1
P P3 2 0.2837 0.6595 0.3002 1
P P4 2 0.3352 0.5693 0.8209 1
O O5 2 0.0321 0.7444 0.2418 1
O O6 2 0.1092 0.8358 0.0524 1
O O7 2 0.1381 0.6380 0.7364 1
O O8 2 0.1583 0.1395 0.3577 1
O O9 2 0.1679 0.0333 0.1772 1
O O10 2 0.2010 0.5353 0.9195 1
O O11 2 0.2206 0.5264 0.3817 1
O O12 2 0.2534 0.7151 0.5447 1
O O13 2 0.2897 0.0298 0.8392 1
O O14 2 0.2969 0.9201 0.6628 1
O O15 2 0.4018 0.8227 0.3201 1
O O16 2 0.4644 0.2908 0.1978 1
O O17 2 0.4985 0.5998 0.2134 1
] | 1.188 | 0.107 | 0.3471 | 0.0978 |
MP | BP(PbO2)4 | data_[B4P4Pb16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3428]
_cell_length_b [7.1206]
_cell_length_c [13.1287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BP(PbO2)4]
_chemical_formula_sum '[B4 P4 Pb16 O32]'
_cell_volume [890.2901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.4584 0.2337 0.6377 1
P P1 4 0.1014 0.7496 0.8989 1
Pb Pb2 4 0.1322 0.2264 0.9324 1
Pb Pb3 4 0.2318 0.0088 0.2346 1
Pb Pb4 4 0.2412 0.5082 0.2069 1
Pb Pb5 4 0.4518 0.6953 0.5747 1
O O6 4 0.0371 0.1734 0.5958 1
O O7 4 0.0662 0.6414 0.2880 1
O O8 4 0.1730 0.6111 0.4975 1
O O9 4 0.2062 0.5839 0.9105 1
O O10 4 0.2915 0.2191 0.8376 1
O O11 4 0.3146 0.2495 0.6121 1
O O12 4 0.4701 0.5867 0.7947 1
O O13 4 0.4747 0.6327 0.4034 1
] | 3.0 | 0.0 | 0.5482 | 0.0 |
MP | BTe3(OF5)3 | data_[B2Te6O6F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.3961]
_cell_length_b [9.3961]
_cell_length_c [9.4526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BTe3(OF5)3]
_chemical_formula_sum '[B2 Te6 O6 F30]'
_cell_volume [722.7350]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.3333 0.6667 0.2500 1
Te Te1 6 0.0016 0.6448 0.2500 1
O O2 6 0.1638 0.5769 0.2500 1
F F3 12 0.1106 0.8014 0.1083 1
F F4 12 0.1153 0.5135 0.6119 1
F F5 6 0.1360 0.8376 0.7500 1
] | 3.79 | 0.0 | 0.6045 | 0.0 |
MP | Li2Mn2(PO4)3 | data_[Li8Mn8P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5401]
_cell_length_b [8.5942]
_cell_length_c [12.3194]
_cell_angle_alpha [90.0924]
_cell_angle_beta [91.0909]
_cell_angle_gamma [90.3761]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn2(PO4)3]
_chemical_formula_sum '[Li8 Mn8 P12 O48]'
_cell_volume [904.0018]
_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 1 0.2287 0.7717 0.8141 1
Li Li1 1 0.2810 0.2201 0.3203 1
Li Li2 1 0.2840 0.2723 0.6874 1
Li Li3 1 0.6961 0.7358 0.3083 1
Li Li4 1 0.7791 0.2822 0.8215 1
Li Li5 1 0.7801 0.2265 0.1867 1
Li Li6 1 0.9245 0.9189 0.7049 1
Li Li7 1 0.9528 0.5800 0.2827 1
Mn Mn8 1 0.2503 0.0313 0.1146 1
Mn Mn9 1 0.2519 0.4601 0.8874 1
Mn Mn10 1 0.2553 0.9597 0.6098 1
Mn Mn11 1 0.2572 0.5404 0.3848 1
Mn Mn12 1 0.7432 0.9602 0.8889 1
Mn Mn13 1 0.7477 0.5392 0.1055 1
Mn Mn14 1 0.7497 0.4662 0.6164 1
Mn Mn15 1 0.7519 0.0402 0.3881 1
P P16 1 0.0386 0.2523 0.5028 1
P P17 1 0.1039 0.1027 0.8610 1
P P18 1 0.1069 0.3930 0.1481 1
P P19 1 0.3953 0.8942 0.3490 1
P P20 1 0.3985 0.6034 0.6400 1
P P21 1 0.4608 0.7523 0.0013 1
P P22 1 0.5342 0.2463 0.0018 1
P P23 1 0.6080 0.1055 0.6493 1
P P24 1 0.6120 0.3969 0.3627 1
P P25 1 0.8969 0.8973 0.1422 1
P P26 1 0.9000 0.6093 0.8489 1
P P27 1 0.9573 0.7460 0.4982 1
O O28 1 0.0510 0.8556 0.5754 1
O O29 1 0.0574 0.6455 0.4208 1
O O30 1 0.0776 0.8990 0.1540 1
O O31 1 0.0801 0.6007 0.8368 1
O O32 1 0.1461 0.1598 0.5829 1
O O33 1 0.1496 0.3422 0.4241 1
O O34 1 0.1516 0.0702 0.9784 1
O O35 1 0.1551 0.4384 0.0364 1
O O36 1 0.1583 0.2257 0.1808 1
O O37 1 0.1603 0.9773 0.7821 1
O O38 1 0.1606 0.2656 0.8240 1
O O39 1 0.1692 0.5110 0.2363 1
O O40 1 0.3205 0.0114 0.2663 1
O O41 1 0.3240 0.4843 0.7148 1
O O42 1 0.3396 0.9459 0.4587 1
O O43 1 0.3440 0.7695 0.6740 1
O O44 1 0.3514 0.5726 0.5206 1
O O45 1 0.3538 0.6595 0.9216 1
O O46 1 0.3541 0.8447 0.0769 1
O O47 1 0.3561 0.7225 0.3205 1
O O48 1 0.4279 0.0981 0.6637 1
O O49 1 0.4300 0.3986 0.3417 1
O O50 1 0.4393 0.1409 0.0761 1
O O51 1 0.4428 0.3536 0.9255 1
O O52 1 0.5563 0.8543 0.9222 1
O O53 1 0.5585 0.6496 0.0777 1
O O54 1 0.5756 0.9088 0.3385 1
O O55 1 0.5796 0.6035 0.6535 1
O O56 1 0.6447 0.3375 0.0811 1
O O57 1 0.6447 0.1568 0.9231 1
O O58 1 0.6460 0.4204 0.4838 1
O O59 1 0.6572 0.0611 0.5370 1
O O60 1 0.6598 0.2746 0.6821 1
O O61 1 0.6614 0.2327 0.3246 1
O O62 1 0.6922 0.9905 0.7295 1
O O63 1 0.6971 0.5187 0.2943 1
O O64 1 0.8226 0.0158 0.2170 1
O O65 1 0.8231 0.4900 0.7674 1
O O66 1 0.8455 0.5601 0.9593 1
O O67 1 0.8461 0.9242 0.0235 1
O O68 1 0.8475 0.7284 0.1791 1
O O69 1 0.8478 0.8334 0.4184 1
O O70 1 0.8555 0.7803 0.8209 1
O O71 1 0.8557 0.6533 0.5774 1
O O72 1 0.9207 0.1055 0.8474 1
O O73 1 0.9238 0.4034 0.1617 1
O O74 1 0.9412 0.3570 0.5756 1
O O75 1 0.9450 0.1434 0.4267 1
] | 0.327 | 0.024 | 0.1537 | 0.0305 |
MP | CuAs2Pb6Cl7O6 | data_[Cu3As6Pb18Cl21O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.0609]
_cell_length_b [10.0609]
_cell_length_c [17.3995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CuAs2Pb6Cl7O6]
_chemical_formula_sum '[Cu3 As6 Pb18 Cl21 O18]'
_cell_volume [1525.2602]
_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
[
Cu Cu0 3 0.0000 0.0000 0.6272 1
As As1 3 0.0000 0.0000 0.2382 1
As As2 3 0.0000 0.0000 0.7645 1
Pb Pb3 9 0.0188 0.2754 0.1060 1
Pb Pb4 9 0.0717 0.6790 0.5565 1
Cl Cl5 9 0.0379 0.7821 0.4151 1
Cl Cl6 9 0.1307 0.4264 0.2557 1
Cl Cl7 3 0.0000 0.0000 0.0009 1
O O8 9 0.0446 0.1729 0.8156 1
O O9 9 0.1741 0.1221 0.1835 1
] | 2.312 | 0.014 | 0.4877 | 0.0199 |
MP | Cu2SiPbS4 | data_[Cu6Si3Pb3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [6.0801]
_cell_length_b [6.0801]
_cell_length_c [15.2011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [Cu2SiPbS4]
_chemical_formula_sum '[Cu6 Si3 Pb3 S12]'
_cell_volume [486.6690]
_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
[
Cu Cu0 6 0.0911 0.6637 0.0904 1
Si Si1 3 0.0000 0.7221 0.8333 1
Pb Pb2 3 0.0000 0.5293 0.3333 1
S S3 6 0.0265 0.5215 0.7217 1
S S4 6 0.0967 0.3271 0.1645 1
] | 1.343 | 0.01 | 0.3712 | 0.0152 |
MP | PrGaGe2O7 | data_[Pr4Ga4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
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 [7.3962]
_cell_length_b [6.6829]
_cell_length_c [13.0804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrGaGe2O7]
_chemical_formula_sum '[Pr4 Ga4 Ge8 O28]'
_cell_volume [572.5860]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2608 0.1464 0.0255 1
Ga Ga1 4 0.2851 0.1006 0.7685 1
Ge Ge2 4 0.1996 0.5887 0.7821 1
Ge Ge3 4 0.2874 0.6586 0.0467 1
O O4 4 0.0671 0.1265 0.8043 1
O O5 4 0.0924 0.6764 0.5225 1
O O6 4 0.2514 0.5030 0.9261 1
O O7 4 0.2763 0.1090 0.2213 1
O O8 4 0.2967 0.0512 0.6306 1
O O9 4 0.3436 0.6877 0.3147 1
O O10 4 0.4899 0.6617 0.5810 1
] | 3.22 | 0.0 | 0.5651 | 0.0 |
MP | KTlO2 | data_[K3Tl3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5061]
_cell_length_b [3.5061]
_cell_length_c [18.5452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KTlO2]
_chemical_formula_sum '[K3 Tl3 O6]'
_cell_volume [197.4287]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1
Tl Tl1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2678 1
] | 0.882 | 0.0 | 0.2926 | 0.0 |
MP | Ba8In8O19 | data_[Ba16In16O38]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7422]
_cell_length_b [16.8200]
_cell_length_c [8.6268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba8In8O19]
_chemical_formula_sum '[Ba16 In16 O38]'
_cell_volume [1267.7612]
_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 0.0071 0.3600 0.7370 1
Ba Ba1 4 0.0103 0.1385 0.2393 1
Ba Ba2 4 0.4848 0.6457 0.7565 1
Ba Ba3 4 0.4849 0.1398 0.2556 1
In In4 4 0.2492 0.2490 0.4982 1
In In5 4 0.2497 0.2494 0.9999 1
In In6 2 0.1987 0.0000 0.5499 1
In In7 2 0.2005 0.5000 0.0162 1
In In8 2 0.2575 0.0000 0.9140 1
In In9 2 0.2663 0.5000 0.4531 1
O O10 4 0.0001 0.2604 0.9942 1
O O11 4 0.2264 0.8895 0.0253 1
O O12 4 0.2332 0.3873 0.5416 1
O O13 4 0.2456 0.2585 0.2487 1
O O14 4 0.2477 0.2426 0.7497 1
O O15 4 0.2845 0.1122 0.4831 1
O O16 4 0.2946 0.3885 0.9830 1
O O17 4 0.4998 0.2582 0.4954 1
O O18 2 0.1274 0.5000 0.2470 1
O O19 2 0.4986 0.0000 0.8754 1
O O20 2 0.4989 0.5000 0.3959 1
] | 1.455 | 0.017 | 0.3874 | 0.0232 |
MP | RbCaI3 | data_[Rb2Ca2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7866]
_cell_length_b [8.7783]
_cell_length_c [6.2077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RbCaI3]
_chemical_formula_sum '[Rb2 Ca2 I6]'
_cell_volume [478.8090]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0010 0.0000 0.0000 1
Ca Ca1 2 0.0065 0.5000 0.4819 1
I I2 4 0.2530 0.2513 0.4865 1
I I3 2 0.4917 0.0000 0.9830 1
] | 3.433 | 0.046 | 0.5805 | 0.0509 |
MP | Cs5Tc6S8Br7 | data_[Cs30Tc36S48Br42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tc 1.9000 1.3500 0.7417
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.3001]
_cell_length_b [10.3001]
_cell_length_c [56.7195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs5Tc6S8Br7]
_chemical_formula_sum '[Cs30 Tc36 S48 Br42]'
_cell_volume [5211.3433]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 18 0.0000 0.3317 0.2500 1
Cs Cs1 12 0.0000 0.0000 0.1703 1
Tc Tc2 36 0.0172 0.1541 0.0187 1
S S3 36 0.0305 0.7483 0.4827 1
S S4 12 0.0000 0.0000 0.0519 1
Br Br5 36 0.0032 0.7133 0.6224 1
Br Br6 6 0.0000 0.0000 0.2500 1
] | 1.76 | 0.0 | 0.4273 | 0.0 |
MP | Cs2KMnF6 | data_[Cs4K2Mn2F12]
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
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 [6.4221]
_cell_length_b [6.4221]
_cell_length_c [9.5058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2KMnF6]
_chemical_formula_sum '[Cs4 K2 Mn2 F12]'
_cell_volume [392.0496]
_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 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
F F3 8 0.2104 0.2104 0.0000 1
F F4 4 0.0000 0.0000 0.2255 1
] | 1.744 | 0.0 | 0.4253 | 0.0 |
MP | Li2Fe4O7 | data_[Li2Fe4O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.2251]
_cell_length_b [5.2251]
_cell_length_c [6.6432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Li2Fe4O7]
_chemical_formula_sum '[Li2 Fe4 O7]'
_cell_volume [157.0716]
_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 0.3333 0.6667 0.0000 1
Fe Fe1 2 0.0000 0.0000 0.2732 1
Fe Fe2 2 0.3333 0.6667 0.5000 1
O O3 6 0.0000 0.3628 0.6791 1
O O4 1 0.0000 0.0000 0.0000 1
] | 1.32 | 0.22 | 0.3677 | 0.1673 |
MP | MoO3 | data_[Mo4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4254]
_cell_length_b [3.7610]
_cell_length_c [3.9693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MoO3]
_chemical_formula_sum '[Mo4 O12]'
_cell_volume [215.3525]
_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
[
Mo Mo0 4 0.1025 0.2500 0.5759 1
O O1 4 0.0650 0.7500 0.5040 1
O O2 4 0.0884 0.2500 0.0217 1
O O3 4 0.2198 0.2500 0.5370 1
] | 1.949 | 0.028 | 0.4495 | 0.0345 |
MP | UTlF5 | data_[U8Tl8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3188]
_cell_length_b [13.9973]
_cell_length_c [8.4287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UTlF5]
_chemical_formula_sum '[U8 Tl8 F40]'
_cell_volume [957.2462]
_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
[
U U0 4 0.0154 0.2444 0.5972 1
U U1 4 0.4468 0.2465 0.4609 1
Tl Tl2 4 0.2300 0.5198 0.2206 1
Tl Tl3 4 0.2752 0.5142 0.6981 1
F F4 4 0.0172 0.6010 0.4339 1
F F5 4 0.0657 0.5967 0.8862 1
F F6 4 0.0790 0.7091 0.1757 1
F F7 4 0.1763 0.1827 0.8550 1
F F8 4 0.2261 0.1528 0.5195 1
F F9 4 0.2701 0.7387 0.4704 1
F F10 4 0.2845 0.1882 0.1913 1
F F11 4 0.4693 0.6981 0.7688 1
F F12 4 0.4740 0.6031 0.0789 1
F F13 4 0.4812 0.1021 0.0100 1
] | 0.266 | 0.0 | 0.1329 | 0.0 |
MP | NiAs2S6(NF3)6 | data_[Ni2As4S12N12F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5629]
_cell_length_b [9.1704]
_cell_length_c [16.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiAs2S6(NF3)6]
_chemical_formula_sum '[Ni2 As4 S12 N12 F36]'
_cell_volume [1164.7708]
_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
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
As As1 4 0.2569 0.0508 0.7552 1
S S2 4 0.1736 0.0029 0.2558 1
S S3 4 0.2457 0.6906 0.0421 1
S S4 4 0.3451 0.2008 0.0395 1
N N5 4 0.0806 0.0111 0.1483 1
N N6 4 0.1365 0.6953 0.5353 1
N N7 4 0.2182 0.1092 0.0341 1
F F8 4 0.1091 0.1699 0.7545 1
F F9 4 0.1294 0.6003 0.2409 1
F F10 4 0.1389 0.0677 0.6221 1
F F11 4 0.2675 0.1458 0.4703 1
F F12 4 0.3057 0.7077 0.9642 1
F F13 4 0.3774 0.0367 0.8886 1
F F14 4 0.3794 0.5507 0.8174 1
F F15 4 0.3839 0.2042 0.7700 1
F F16 4 0.4037 0.5683 0.2558 1
] | 2.435 | 0.209 | 0.4995 | 0.1611 |
MP | LuHO2 | data_[Lu2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.2466]
_cell_length_b [3.5666]
_cell_length_c [5.8203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LuHO2]
_chemical_formula_sum '[Lu2 H2 O4]'
_cell_volume [83.0651]
_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
[
Lu Lu0 2 0.3336 0.2670 0.1874 1
H H1 2 0.0196 0.8273 0.4081 1
O O2 2 0.2315 0.7680 0.9445 1
O O3 2 0.2528 0.7629 0.4352 1
] | 4.091 | 0.009 | 0.6233 | 0.014 |
MP | Ta2H15N6Cl7 | data_[Ta8H60N24Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.1872]
_cell_length_b [20.8209]
_cell_length_c [7.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ta2H15N6Cl7]
_chemical_formula_sum '[Ta8 H60 N24 Cl28]'
_cell_volume [1684.1085]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
Ta Ta1 4 0.0000 0.1605 0.2500 1
H H2 16 0.2137 0.1860 0.6447 1
H H3 8 0.0000 0.1268 0.5309 1
H H4 8 0.0000 0.4664 0.6466 1
H H5 8 0.0838 0.4085 0.7500 1
H H6 8 0.1694 0.1189 0.7500 1
H H7 8 0.1708 0.3606 0.2500 1
H H8 4 0.0000 0.0781 0.7500 1
N N9 8 0.0000 0.0963 0.0711 1
N N10 8 0.2307 0.1583 0.7500 1
N N11 4 0.0000 0.0287 0.7500 1
N N12 4 0.0000 0.4365 0.7500 1
Cl Cl13 8 0.0000 0.2451 0.0233 1
Cl Cl14 8 0.2384 0.0000 0.0000 1
Cl Cl15 8 0.2386 0.1738 0.2500 1
Cl Cl16 4 0.0000 0.4070 0.2500 1
] | 2.223 | 0.091 | 0.4788 | 0.0864 |
MP | Mn(ReO4)2 | data_[Mn1Re2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.9434]
_cell_length_b [5.9434]
_cell_length_c [6.7738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Mn(ReO4)2]
_chemical_formula_sum '[Mn1 Re2 O8]'
_cell_volume [207.2175]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
Re Re1 2 0.3333 0.6667 0.2696 1
O O2 6 0.1631 0.8185 0.1830 1
O O3 2 0.3333 0.6667 0.5255 1
] | 3.141 | 0.0 | 0.5592 | 0.0 |
MP | NaN3 | data_[Na3N9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7914]
_cell_length_b [3.7914]
_cell_length_c [14.9412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaN3]
_chemical_formula_sum '[Na3 N9]'
_cell_volume [186.0044]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0001 1
N N1 3 0.0000 0.0000 0.4244 1
N N2 3 0.0000 0.0000 0.5035 1
N N3 3 0.0000 0.0000 0.5830 1
] | 4.275 | 0.003 | 0.6341 | 0.0058 |
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