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 | SrAs2F12 | data_[Sr4As8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [9.9416]
_cell_length_b [9.9416]
_cell_length_c [9.9416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrAs2F12]
_chemical_formula_sum '[Sr4 As8 F48]'
_cell_volume [982.5904]
_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 3 0.0000 0.0000 0.5000 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
As As2 8 0.2539 0.2539 0.2539 1
F F3 24 0.1290 0.1290 0.3058 1
F F4 24 0.1879 0.3701 0.3701 1
] | 3.625 | 0.012 | 0.5937 | 0.0176 |
MP | NaNi2Mo2H3O10 | data_[Na2Ni4Mo4H6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3957]
_cell_length_b [6.3810]
_cell_length_c [7.6903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaNi2Mo2H3O10]
_chemical_formula_sum '[Na2 Ni4 Mo4 H6 O20]'
_cell_volume [414.4840]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.0000 1
Ni Ni1 4 0.2500 0.2500 0.5000 1
Mo Mo2 4 0.0789 0.0000 0.7830 1
H H3 4 0.1805 0.5000 0.7200 1
H H4 2 0.0000 0.5000 0.5000 1
O O5 8 0.0417 0.2265 0.2440 1
O O6 4 0.1455 0.5000 0.5785 1
O O7 4 0.1692 0.0000 0.6115 1
O O8 4 0.2368 0.0000 0.0169 1
] | 3.191 | 0.0 | 0.5629 | 0.0 |
MP | Ho10Te7S10 | data_[Ho10Te7S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6222]
_cell_length_b [9.6551]
_cell_length_c [11.3607]
_cell_angle_alpha [91.0238]
_cell_angle_beta [102.5067]
_cell_angle_gamma [111.4112]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho10Te7S10]
_chemical_formula_sum '[Ho10 Te7 S10]'
_cell_volume [755.5736]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0312 0.7080 0.9400 1
Ho Ho1 1 0.1612 0.5018 0.6674 1
Ho Ho2 1 0.2305 0.8946 0.5368 1
Ho Ho3 1 0.3700 0.6887 0.2667 1
Ho Ho4 1 0.4126 0.1061 0.1344 1
Ho Ho5 1 0.5831 0.9014 0.8748 1
Ho Ho6 1 0.6375 0.2965 0.7410 1
Ho Ho7 1 0.7571 0.0992 0.4655 1
Ho Ho8 1 0.8132 0.4965 0.3306 1
Ho Ho9 1 0.9884 0.2926 0.0720 1
Te Te10 1 0.0552 0.0514 0.8970 1
Te Te11 1 0.1982 0.1994 0.6018 1
Te Te12 1 0.3422 0.3448 0.3062 1
Te Te13 1 0.4629 0.4603 0.0968 1
Te Te14 1 0.5910 0.5899 0.8154 1
Te Te15 1 0.7897 0.7916 0.4226 1
Te Te16 1 0.9386 0.9395 0.1060 1
S S17 1 0.0105 0.4321 0.8618 1
S S18 1 0.1944 0.6194 0.4576 1
S S19 1 0.2017 0.7775 0.7480 1
S S20 1 0.3850 0.9640 0.3435 1
S S21 1 0.4024 0.8342 0.0631 1
S S22 1 0.6066 0.0211 0.6601 1
S S23 1 0.6104 0.1746 0.9496 1
S S24 1 0.7854 0.3751 0.5459 1
S S25 1 0.7897 0.2228 0.2581 1
S S26 1 0.9979 0.5635 0.1439 1
] | 1.577 | 0.0 | 0.404 | 0.0 |
MP | Cs2HgTe | data_[Cs8Hg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1021]
_cell_length_b [9.1021]
_cell_length_c [9.1021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2HgTe]
_chemical_formula_sum '[Cs8 Hg4 Te4]'
_cell_volume [754.1053]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Hg Hg1 4 0.0000 0.0000 0.5000 1
Te Te2 4 0.0000 0.0000 0.0000 1
] | 1.805 | 0.0 | 0.4327 | 0.0 |
MP | Nd5Te2Cl3O10 | data_[Nd10Te4Cl6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8155]
_cell_length_b [5.7083]
_cell_length_c [10.2441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd5Te2Cl3O10]
_chemical_formula_sum '[Nd10 Te4 Cl6 O20]'
_cell_volume [749.3973]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1027 0.5000 0.2314 1
Nd Nd1 4 0.2095 0.5000 0.8954 1
Nd Nd2 2 0.0000 0.0000 0.0000 1
Te Te3 4 0.0837 0.0000 0.6722 1
Cl Cl4 4 0.1631 0.0000 0.3513 1
Cl Cl5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0506 0.2426 0.7960 1
O O7 8 0.1460 0.2534 0.0579 1
O O8 4 0.2242 0.0000 0.7182 1
] | 3.339 | 0.0 | 0.5738 | 0.0 |
MP | CuH8S3O10 | data_[Cu4H32S12O40]
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
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 [7.2097]
_cell_length_b [20.6993]
_cell_length_c [7.8998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH8S3O10]
_chemical_formula_sum '[Cu4 H32 S12 O40]'
_cell_volume [1040.4766]
_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 0.3324 0.6412 0.0188 1
H H1 4 0.0182 0.5696 0.9046 1
H H2 4 0.0682 0.7342 0.8749 1
H H3 4 0.0731 0.6909 0.7089 1
H H4 4 0.2182 0.5224 0.9824 1
H H5 4 0.3071 0.0933 0.3164 1
H H6 4 0.3495 0.2137 0.3073 1
H H7 4 0.4607 0.0466 0.2786 1
H H8 4 0.4829 0.7491 0.5096 1
S S9 4 0.0922 0.6435 0.3177 1
S S10 4 0.2353 0.5588 0.4703 1
S S11 4 0.4814 0.0911 0.7867 1
O O12 4 0.0113 0.6846 0.4224 1
O O13 4 0.0798 0.1129 0.3520 1
O O14 4 0.0806 0.6893 0.8364 1
O O15 4 0.1555 0.5625 0.9106 1
O O16 4 0.2445 0.6785 0.2786 1
O O17 4 0.3251 0.1066 0.8459 1
O O18 4 0.4271 0.0926 0.2877 1
O O19 4 0.4349 0.0314 0.6691 1
O O20 4 0.4529 0.6454 0.7916 1
O O21 4 0.4995 0.2226 0.3844 1
] | 0.842 | 0.116 | 0.2846 | 0.104 |
MP | GdWO5 | data_[Gd4W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3258]
_cell_length_b [12.8924]
_cell_length_c [7.0397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdWO5]
_chemical_formula_sum '[Gd4 W4 O20]'
_cell_volume [433.0178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.3653 0.0566 0.7151 1
W W1 4 0.1102 0.1393 0.1541 1
O O2 4 0.0085 0.5709 0.1580 1
O O3 4 0.2055 0.2259 0.7064 1
O O4 4 0.2318 0.6484 0.5732 1
O O5 4 0.2964 0.0655 0.0267 1
O O6 4 0.4735 0.0914 0.4305 1
] | 0.085 | 0.131 | 0.0569 | 0.114 |
MP | V2As3N2O17 | data_[V8As12N8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9282]
_cell_length_b [17.6523]
_cell_length_c [9.9943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2As3N2O17]
_chemical_formula_sum '[V8 As12 N8 O68]'
_cell_volume [1881.8782]
_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 8 0.0165 0.4069 0.7757 1
As As1 4 0.0000 0.2795 0.5000 1
As As2 4 0.1528 0.5000 0.6738 1
As As3 4 0.2360 0.5000 0.3680 1
N N4 8 0.1608 0.2201 0.2272 1
O O5 8 0.0516 0.3366 0.4184 1
O O6 8 0.0796 0.3482 0.9347 1
O O7 8 0.0868 0.1423 0.8100 1
O O8 8 0.1502 0.1679 0.7743 1
O O9 8 0.1524 0.4167 0.3026 1
O O10 8 0.1577 0.4189 0.7709 1
O O11 4 0.0575 0.5000 0.8817 1
O O12 4 0.0749 0.5000 0.4559 1
O O13 4 0.1335 0.0000 0.6009 1
O O14 4 0.1485 0.0000 0.3413 1
O O15 4 0.1724 0.0000 0.2329 1
] | 0.402 | 1.046 | 0.1772 | 0.466 |
MP | Nb2P4O15 | data_[Nb4P8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7903]
_cell_length_b [8.5378]
_cell_length_c [11.1809]
_cell_angle_alpha [74.3398]
_cell_angle_beta [89.8273]
_cell_angle_gamma [89.9356]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb2P4O15]
_chemical_formula_sum '[Nb4 P8 O30]'
_cell_volume [624.1457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.2806 0.2720 0.9053 1
Nb Nb1 1 0.3060 0.2797 0.4093 1
Nb Nb2 1 0.7844 0.6895 0.1151 1
Nb Nb3 1 0.8076 0.6855 0.6078 1
P P4 1 0.1039 0.6675 0.3549 1
P P5 1 0.1565 0.8960 0.8746 1
P P6 1 0.4251 0.8965 0.3893 1
P P7 1 0.4823 0.6612 0.8649 1
P P8 1 0.6057 0.2951 0.6629 1
P P9 1 0.6565 0.0660 0.1430 1
P P10 1 0.9271 0.0678 0.6296 1
P P11 1 0.9798 0.3001 0.1571 1
O O12 1 0.0196 0.6470 0.6964 1
O O13 1 0.0202 0.7785 0.9567 1
O O14 1 0.0265 0.6810 0.2245 1
O O15 1 0.0387 0.1932 0.5366 1
O O16 1 0.0594 0.9878 0.7461 1
O O17 1 0.0990 0.2907 0.2734 1
O O18 1 0.1016 0.3163 0.7913 1
O O19 1 0.1044 0.2665 0.0529 1
O O20 1 0.2175 0.5111 0.4086 1
O O21 1 0.2499 0.0236 0.9298 1
O O22 1 0.2513 0.8191 0.3293 1
O O23 1 0.3306 0.0315 0.4354 1
O O24 1 0.3338 0.8117 0.8211 1
O O25 1 0.3632 0.5051 0.9040 1
O O26 1 0.4557 0.2651 0.5701 1
O O27 1 0.5075 0.3201 0.3105 1
O O28 1 0.5155 0.2795 0.7904 1
O O29 1 0.5248 0.1836 0.0577 1
O O30 1 0.5390 0.7731 0.4823 1
O O31 1 0.5516 0.9756 0.2693 1
O O32 1 0.5962 0.6916 0.9740 1
O O33 1 0.6120 0.6728 0.7519 1
O O34 1 0.6143 0.6464 0.2350 1
O O35 1 0.7187 0.4528 0.6136 1
O O36 1 0.7539 0.9379 0.0897 1
O O37 1 0.7554 0.1445 0.6930 1
O O38 1 0.8303 0.1503 0.1989 1
O O39 1 0.8309 0.9339 0.5832 1
O O40 1 0.8629 0.4566 0.1127 1
O O41 1 0.9432 0.6982 0.4418 1
] | 3.322 | 0.012 | 0.5726 | 0.0176 |
MP | K2Be3Zn2F12 | data_[K8Be12Zn8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.1277]
_cell_length_b [10.1277]
_cell_length_c [10.1277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2Be3Zn2F12]
_chemical_formula_sum '[K8 Be12 Zn8 F48]'
_cell_volume [1038.7936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0629 0.0629 0.0629 1
K K1 4 0.2015 0.7015 0.7985 1
Be Be2 12 0.0371 0.7288 0.1267 1
Zn Zn3 4 0.0844 0.9156 0.4156 1
Zn Zn4 4 0.1509 0.3491 0.6509 1
F F5 12 0.0002 0.0835 0.3433 1
F F6 12 0.0159 0.8095 0.2563 1
F F7 12 0.0241 0.9429 0.7973 1
F F8 12 0.0744 0.1822 0.7378 1
] | 5.787 | 0.009 | 0.7099 | 0.014 |
MP | V2SiO4 | data_[V8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6730]
_cell_length_b [6.2107]
_cell_length_c [4.9163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V2SiO4]
_chemical_formula_sum '[V8 Si4 O16]'
_cell_volume [325.8821]
_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 4 0.0000 0.0000 0.0000 1
V V1 4 0.2260 0.7500 0.4941 1
Si Si2 4 0.0950 0.2500 0.4283 1
O O3 8 0.1618 0.0380 0.2797 1
O O4 4 0.0487 0.7500 0.7068 1
O O5 4 0.0953 0.2500 0.7610 1
] | 1.897 | 0.0 | 0.4435 | 0.0 |
MP | Mg2TiO4 | data_[Mg8Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0108]
_cell_length_b [6.0305]
_cell_length_c [8.5331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Mg2TiO4]
_chemical_formula_sum '[Mg8 Ti4 O16]'
_cell_volume [309.3092]
_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 0.2500 0.8642 1
Mg Mg1 4 0.2500 0.2500 0.2500 1
Ti Ti2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0150 0.2726 1
O O4 8 0.2241 0.2500 0.4985 1
] | 2.584 | 0.02 | 0.5132 | 0.0264 |
MP | Na3Li3Mn2P2(CO7)2 | data_[Na6Li6Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7237]
_cell_length_b [8.7674]
_cell_length_c [10.1668]
_cell_angle_alpha [90.7425]
_cell_angle_beta [90.2584]
_cell_angle_gamma [90.6379]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Li3Mn2P2(CO7)2]
_chemical_formula_sum '[Na6 Li6 Mn4 P4 C4 O28]'
_cell_volume [599.2369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2462 0.9168 0.3789 1
Na Na1 1 0.2485 0.9169 0.8789 1
Na Na2 1 0.5006 0.7456 0.1242 1
Na Na3 1 0.5014 0.2545 0.8764 1
Na Na4 1 0.5016 0.2548 0.3761 1
Na Na5 1 0.9995 0.7463 0.6250 1
Li Li6 1 0.0168 0.7319 0.1191 1
Li Li7 1 0.4833 0.7322 0.6182 1
Li Li8 1 0.7531 0.0856 0.6242 1
Li Li9 1 0.7657 0.0851 0.1242 1
Li Li10 1 0.9836 0.2677 0.3839 1
Li Li11 1 0.9837 0.2671 0.8830 1
Mn Mn12 1 0.2448 0.3572 0.6115 1
Mn Mn13 1 0.2465 0.3575 0.1113 1
Mn Mn14 1 0.7475 0.6401 0.3888 1
Mn Mn15 1 0.7510 0.6402 0.8888 1
P P16 1 0.2406 0.5879 0.3515 1
P P17 1 0.2489 0.5878 0.8513 1
P P18 1 0.7488 0.4060 0.6487 1
P P19 1 0.7580 0.4066 0.1487 1
C C20 1 0.2401 0.0540 0.1327 1
C C21 1 0.2556 0.0543 0.6328 1
C C22 1 0.7569 0.9531 0.8660 1
C C23 1 0.7587 0.9533 0.3663 1
O O24 1 0.0617 0.6838 0.3997 1
O O25 1 0.0671 0.6848 0.8950 1
O O26 1 0.2267 0.9063 0.1417 1
O O27 1 0.2338 0.4228 0.9036 1
O O28 1 0.2345 0.4228 0.4039 1
O O29 1 0.2359 0.5798 0.1975 1
O O30 1 0.2421 0.1397 0.7377 1
O O31 1 0.2447 0.1399 0.2378 1
O O32 1 0.2480 0.1181 0.5181 1
O O33 1 0.2499 0.1179 0.0183 1
O O34 1 0.2592 0.5796 0.6974 1
O O35 1 0.2753 0.9073 0.6421 1
O O36 1 0.4311 0.6766 0.3985 1
O O37 1 0.4365 0.6750 0.9025 1
O O38 1 0.5631 0.3069 0.6117 1
O O39 1 0.5645 0.3191 0.1084 1
O O40 1 0.7342 0.5711 0.5945 1
O O41 1 0.7471 0.8542 0.7690 1
O O42 1 0.7498 0.8545 0.2692 1
O O43 1 0.7504 0.9060 0.9874 1
O O44 1 0.7521 0.9059 0.4876 1
O O45 1 0.7679 0.5722 0.0946 1
O O46 1 0.7687 0.4196 0.8018 1
O O47 1 0.7705 0.4193 0.3022 1
O O48 1 0.7727 0.0966 0.8399 1
O O49 1 0.7731 0.0969 0.3404 1
O O50 1 0.9281 0.3154 0.5931 1
O O51 1 0.9297 0.3054 0.0958 1
] | 3.737 | 0.036 | 0.6011 | 0.042 |
MP | Li5SbS4 | data_[Li20Sb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.5880]
_cell_length_b [12.4959]
_cell_length_c [7.9202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li5SbS4]
_chemical_formula_sum '[Li20 Sb4 S16]'
_cell_volume [750.9855]
_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 0.1820 0.0613 0.1930 1
Li Li1 8 0.2144 0.3708 0.9833 1
Li Li2 4 0.0000 0.1412 0.8020 1
Sb Sb3 4 0.0000 0.3340 0.4052 1
S S4 8 0.2404 0.2563 0.2335 1
S S5 4 0.0000 0.0217 0.4701 1
S S6 4 0.0000 0.4810 0.7875 1
] | 1.359 | 0.051 | 0.3736 | 0.0552 |
MP | GdMoO4F | data_[Gd4Mo4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3228]
_cell_length_b [12.5685]
_cell_length_c [6.8208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdMoO4F]
_chemical_formula_sum '[Gd4 Mo4 O16 F4]'
_cell_volume [420.1477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.3615 0.0524 0.2006 1
Mo Mo1 4 0.0779 0.1431 0.6302 1
O O2 4 0.0059 0.0694 0.8357 1
O O3 4 0.1926 0.2246 0.2059 1
O O4 4 0.2359 0.6532 0.0894 1
O O5 4 0.3058 0.0658 0.5394 1
F F6 4 0.4509 0.5981 0.5351 1
] | 1.312 | 0.0 | 0.3665 | 0.0 |
MP | LiMn3F10 | data_[Li2Mn6F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1673]
_cell_length_b [8.0758]
_cell_length_c [9.6239]
_cell_angle_alpha [110.2001]
_cell_angle_beta [108.6222]
_cell_angle_gamma [91.6091]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn3F10]
_chemical_formula_sum '[Li2 Mn6 F20]'
_cell_volume [421.1024]
_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 0.3090 0.4790 0.6184 1
Mn Mn1 2 0.0808 0.4894 0.1641 1
Mn Mn2 2 0.1856 0.0133 0.3701 1
Mn Mn3 2 0.2529 0.9976 0.9993 1
F F4 2 0.0028 0.1832 0.0466 1
F F5 2 0.0730 0.5283 0.7041 1
F F6 2 0.1315 0.9790 0.7886 1
F F7 2 0.1331 0.7653 0.2697 1
F F8 2 0.1989 0.5008 0.0010 1
F F9 2 0.2329 0.2575 0.4591 1
F F10 2 0.3442 0.0254 0.2125 1
F F11 2 0.3656 0.4727 0.2946 1
F F12 2 0.4981 0.8264 0.9549 1
F F13 1 0.0000 0.0000 0.5000 1
F F14 1 0.5000 0.0000 0.5000 1
] | 0.619 | 0.055 | 0.2354 | 0.0585 |
MP | Sr2HfO4 | data_[Sr4Hf2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1157]
_cell_length_b [4.1157]
_cell_length_c [12.8317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2HfO4]
_chemical_formula_sum '[Sr4 Hf2 O8]'
_cell_volume [217.3582]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3523 1
Hf Hf1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1639 1
O O3 4 0.0000 0.5000 0.0000 1
] | 3.413 | 0.019 | 0.5791 | 0.0254 |
MP | KSbClF3 | data_[K8Sb8Cl8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.0327]
_cell_length_b [8.2586]
_cell_length_c [15.0993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KSbClF3]
_chemical_formula_sum '[K8 Sb8 Cl8 F24]'
_cell_volume [1001.6739]
_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 0.1816 0.1957 0.4426 1
Sb Sb1 8 0.1300 0.0047 0.1755 1
Cl Cl2 8 0.0184 0.1230 0.6506 1
F F3 8 0.1074 0.7289 0.6458 1
F F4 8 0.1148 0.5050 0.3490 1
F F5 8 0.1644 0.0387 0.0461 1
] | 4.489 | 0.0 | 0.6462 | 0.0 |
MP | Na2Th(SO6)3 | data_[Na8Th4S12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
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 [5.3958]
_cell_length_b [17.3825]
_cell_length_c [17.0589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Th(SO6)3]
_chemical_formula_sum '[Na8 Th4 S12 O72]'
_cell_volume [1599.9042]
_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 0.4739 0.1154 0.3952 1
Na Na1 4 0.4990 0.2090 0.0575 1
Th Th2 4 0.1608 0.0801 0.7525 1
S S3 4 0.3214 0.0670 0.2039 1
S S4 4 0.3266 0.6977 0.6485 1
S S5 4 0.3368 0.5866 0.9054 1
O O6 4 0.0781 0.6625 0.6690 1
O O7 4 0.0963 0.7185 0.3385 1
O O8 4 0.1042 0.2489 0.6694 1
O O9 4 0.1276 0.0043 0.1951 1
O O10 4 0.1396 0.6063 0.8450 1
O O11 4 0.1814 0.5599 0.4522 1
O O12 4 0.2270 0.5264 0.1636 1
O O13 4 0.2343 0.0086 0.9450 1
O O14 4 0.2503 0.2063 0.4797 1
O O15 4 0.2706 0.1135 0.2722 1
O O16 4 0.2963 0.5107 0.9373 1
O O17 4 0.3285 0.7214 0.1691 1
O O18 4 0.3423 0.1085 0.1300 1
O O19 4 0.3488 0.6496 0.9639 1
O O20 4 0.3783 0.6823 0.5654 1
O O21 4 0.4159 0.0898 0.6382 1
O O22 4 0.4316 0.5235 0.2835 1
O O23 4 0.4813 0.1542 0.8020 1
] | 0.462 | 0.482 | 0.1946 | 0.2887 |
MP | YH9C5(NO4)2 | data_[Y2H18C10N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.3481]
_cell_length_b [7.3360]
_cell_length_c [6.6637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [YH9C5(NO4)2]
_chemical_formula_sum '[Y2 H18 C10 N4 O16]'
_cell_volume [527.1467]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0525 0.0000 1
H H1 4 0.0114 0.5989 0.1822 1
H H2 4 0.1281 0.4454 0.4640 1
H H3 4 0.1878 0.3963 0.8748 1
H H4 4 0.2209 0.6367 0.5796 1
H H5 2 0.0000 0.9685 0.5000 1
C C6 4 0.0877 0.6754 0.2935 1
C C7 4 0.2367 0.3426 0.0347 1
C C8 2 0.0000 0.1187 0.5000 1
N N9 4 0.1523 0.5787 0.4581 1
O O10 4 0.0040 0.1996 0.3332 1
O O11 4 0.1088 0.8395 0.2621 1
O O12 4 0.1523 0.8882 0.8768 1
O O13 4 0.1744 0.2372 0.1165 1
] | 4.485 | 0.114 | 0.646 | 0.1026 |
MP | NaAlB14 | data_[Na4Al4B56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8487]
_cell_length_b [10.4582]
_cell_length_c [8.2252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaAlB14]
_chemical_formula_sum '[Na4 Al4 B56]'
_cell_volume [503.1082]
_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 0.2500 0.6535 1
Al Al1 4 0.2500 0.2500 0.2500 1
B B2 16 0.1606 0.4401 0.8371 1
B B3 16 0.2496 0.0790 0.0443 1
B B4 8 0.0000 0.0855 0.1678 1
B B5 8 0.0000 0.1473 0.3755 1
B B6 8 0.0000 0.1659 0.9681 1
] | 1.585 | 0.0 | 0.4051 | 0.0 |
MP | RbMoAsO6 | data_[Rb16Mo16As16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [11.3135]
_cell_length_b [13.1674]
_cell_length_c [16.6154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [RbMoAsO6]
_chemical_formula_sum '[Rb16 Mo16 As16 O96]'
_cell_volume [2475.1880]
_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
[
Rb Rb0 16 0.0479 0.2500 0.2500 1
Mo Mo1 16 0.0000 0.2212 0.5000 1
As As2 16 0.0000 0.0000 0.3706 1
O O3 32 0.0506 0.3051 0.4277 1
O O4 32 0.0743 0.0913 0.4240 1
O O5 32 0.0965 0.0642 0.6969 1
] | 2.455 | 0.001 | 0.5014 | 0.0024 |
MP | K4ZnH6(S2O9)2 | data_[K16Zn4H24S16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [7.3983]
_cell_length_b [21.6720]
_cell_length_c [12.2715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [K4ZnH6(S2O9)2]
_chemical_formula_sum '[K16 Zn4 H24 S16 O72]'
_cell_volume [1967.5547]
_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 0.1053 0.6843 0.3650 1
K K1 8 0.2397 0.0697 0.8376 1
Zn Zn2 4 0.2500 0.2500 0.3372 1
H H3 8 0.0520 0.7299 0.1114 1
H H4 8 0.1071 0.6681 0.6381 1
H H5 8 0.2249 0.0689 0.6030 1
S S6 8 0.1452 0.1634 0.5838 1
S S7 8 0.2390 0.5730 0.1432 1
O O8 8 0.0052 0.7436 0.6690 1
O O9 8 0.0362 0.6890 0.9223 1
O O10 8 0.0749 0.5073 0.4792 1
O O11 8 0.0839 0.6041 0.2014 1
O O12 8 0.1152 0.0894 0.5769 1
O O13 8 0.1346 0.6306 0.5915 1
O O14 8 0.1403 0.5415 0.7251 1
O O15 8 0.2386 0.1784 0.9904 1
O O16 8 0.2395 0.1725 0.6882 1
] | 0.488 | 0.252 | 0.2018 | 0.1845 |
MP | RbSc(SO4)2 | data_[Rb1Sc1S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.0596]
_cell_length_b [5.0596]
_cell_length_c [8.7685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [RbSc(SO4)2]
_chemical_formula_sum '[Rb1 Sc1 S2 O8]'
_cell_volume [194.3993]
_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
[
Rb Rb0 1 0.0000 0.0000 0.5000 1
Sc Sc1 1 0.0000 0.0000 0.0000 1
S S2 2 0.3333 0.6667 0.2106 1
O O3 6 0.0960 0.3617 0.1514 1
O O4 2 0.3333 0.6667 0.3768 1
] | 4.279 | 0.0 | 0.6344 | 0.0 |
MP | NaV5O8 | data_[Na4V20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.6483]
_cell_length_b [8.6483]
_cell_length_c [8.6483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [NaV5O8]
_chemical_formula_sum '[Na4 V20 O32]'
_cell_volume [646.8374]
_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 0.1250 0.8750 0.3750 1
V V1 12 0.1243 0.6250 0.1257 1
V V2 8 0.0002 0.4998 0.5002 1
O O3 24 0.1080 0.1412 0.3856 1
O O4 8 0.1153 0.6153 0.8847 1
] | 1.312 | 0.064 | 0.3665 | 0.0659 |
MP | K2Si2O5 | data_[K24Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.6753]
_cell_length_b [11.4215]
_cell_length_c [10.1010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K2Si2O5]
_chemical_formula_sum '[K24 Si24 O60]'
_cell_volume [1725.7736]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0899 0.2341 0.0206 1
K K1 4 0.1428 0.2420 0.4299 1
K K2 4 0.2832 0.4858 0.5212 1
K K3 4 0.3018 0.2631 0.2833 1
K K4 4 0.3392 0.0229 0.4664 1
K K5 4 0.4396 0.2742 0.1239 1
Si Si6 4 0.1079 0.0178 0.7211 1
Si Si7 4 0.1212 0.4819 0.6671 1
Si Si8 4 0.2260 0.2520 0.8242 1
Si Si9 4 0.3847 0.2304 0.7369 1
Si Si10 4 0.4804 0.4744 0.8749 1
Si Si11 4 0.4996 0.0136 0.3260 1
O O12 4 0.0178 0.0166 0.5577 1
O O13 4 0.0358 0.4431 0.7026 1
O O14 4 0.0691 0.0075 0.8471 1
O O15 4 0.0869 0.4805 0.4846 1
O O16 4 0.1463 0.1542 0.7334 1
O O17 4 0.1631 0.3972 0.2427 1
O O18 4 0.1785 0.0832 0.2464 1
O O19 4 0.1935 0.3704 0.7172 1
O O20 4 0.2440 0.2743 0.9898 1
O O21 4 0.3209 0.2045 0.8237 1
O O22 4 0.3271 0.2569 0.5669 1
O O23 4 0.3995 0.4408 0.2862 1
O O24 4 0.4392 0.1161 0.3392 1
O O25 4 0.4466 0.1113 0.7633 1
O O26 4 0.4590 0.3315 0.8392 1
] | 4.414 | 0.0 | 0.6421 | 0.0 |
MP | K2CuH4(Cl2O)2 | data_[K4Cu2H8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.4738]
_cell_length_b [7.4738]
_cell_length_c [7.9113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [K2CuH4(Cl2O)2]
_chemical_formula_sum '[K4 Cu2 H8 Cl8 O4]'
_cell_volume [441.9091]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
H H2 8 0.0762 0.0762 0.3219 1
Cl Cl3 4 0.2189 0.2189 0.0000 1
Cl Cl4 4 0.2199 0.2199 0.5000 1
O O5 4 0.0000 0.0000 0.2482 1
] | 0.589 | 0.036 | 0.228 | 0.042 |
MP | HfNCl | data_[Hf6N6Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5823]
_cell_length_b [3.5823]
_cell_length_c [29.6203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HfNCl]
_chemical_formula_sum '[Hf6 N6 Cl6]'
_cell_volume [329.1937]
_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
[
Hf Hf0 6 0.0000 0.0000 0.1225 1
N N1 6 0.0000 0.0000 0.1961 1
Cl Cl2 6 0.0000 0.0000 0.3944 1
] | 2.205 | 0.0 | 0.4769 | 0.0 |
MP | Cu3H10(C4O7)2 | data_[Cu6H20C16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6861]
_cell_length_b [12.9675]
_cell_length_c [9.4102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3H10(C4O7)2]
_chemical_formula_sum '[Cu6 H20 C16 O28]'
_cell_volume [689.6983]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0119 0.6126 0.0412 1
Cu Cu1 2 0.5000 0.0000 0.5000 1
H H2 4 0.1172 0.6404 0.5330 1
H H3 4 0.1767 0.5566 0.6503 1
H H4 4 0.2113 0.0365 0.6922 1
H H5 4 0.2447 0.0108 0.9342 1
H H6 4 0.4362 0.0845 0.8823 1
C C7 4 0.3045 0.2416 0.1246 1
C C8 4 0.3681 0.7129 0.2594 1
C C9 4 0.3957 0.1624 0.2308 1
C C10 4 0.4629 0.7078 0.8606 1
O O11 4 0.1059 0.2439 0.5533 1
O O12 4 0.1647 0.7014 0.1944 1
O O13 4 0.1909 0.0185 0.5865 1
O O14 4 0.2301 0.5848 0.5629 1
O O15 4 0.2675 0.0661 0.8634 1
O O16 4 0.3082 0.0871 0.2897 1
O O17 4 0.3661 0.6284 0.9077 1
] | 0.191 | 0.237 | 0.1046 | 0.1765 |
MP | Li8CrS6 | data_[Li16Cr2S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.8518]
_cell_length_b [6.8518]
_cell_length_c [13.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Li8CrS6]
_chemical_formula_sum '[Li16 Cr2 S12]'
_cell_volume [543.6164]
_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 6 0.0000 0.3145 0.2657 1
Li Li1 6 0.0000 0.3790 0.6302 1
Li Li2 4 0.3333 0.6667 0.4029 1
Cr Cr3 2 0.0000 0.0000 0.4986 1
S S4 6 0.0000 0.3048 0.4507 1
S S5 4 0.3333 0.6667 0.2179 1
S S6 2 0.0000 0.0000 0.1658 1
] | 0.773 | 0.042 | 0.2703 | 0.0474 |
MP | Nb2V3(Cu3S4)5 | data_[Nb2V3Cu15S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.4543]
_cell_length_b [5.4543]
_cell_length_c [27.2619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Nb2V3(Cu3S4)5]
_chemical_formula_sum '[Nb2 V3 Cu15 S20]'
_cell_volume [811.0227]
_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
[
Nb Nb0 2 0.0000 0.0000 0.1002 1
V V1 2 0.0000 0.0000 0.3002 1
V V2 1 0.0000 0.0000 0.5000 1
Cu Cu3 4 0.0000 0.5000 0.1000 1
Cu Cu4 4 0.0000 0.5000 0.3000 1
Cu Cu5 2 0.0000 0.0000 0.2012 1
Cu Cu6 2 0.0000 0.0000 0.4000 1
Cu Cu7 2 0.0000 0.5000 0.5000 1
Cu Cu8 1 0.0000 0.0000 0.0000 1
S S9 4 0.2347 0.2347 0.5469 1
S S10 4 0.2348 0.2348 0.3470 1
S S11 4 0.2349 0.2349 0.7468 1
S S12 4 0.2467 0.2467 0.9493 1
S S13 4 0.2467 0.2467 0.1495 1
] | 1.055 | 0.002 | 0.3247 | 0.0042 |
MP | Na5Lu(SiO3)4 | data_[Na90Lu18Si72O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [22.1896]
_cell_length_b [22.1896]
_cell_length_c [12.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Na5Lu(SiO3)4]
_chemical_formula_sum '[Na90 Lu18 Si72 O216]'
_cell_volume [5397.3899]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0068 0.4858 0.3509 1
Na Na1 18 0.0227 0.5637 0.1497 1
Na Na2 18 0.0617 0.1271 0.5921 1
Na Na3 18 0.0659 0.9255 0.1072 1
Na Na4 9 0.0000 0.2829 0.0000 1
Na Na5 6 0.0000 0.0000 0.2552 1
Na Na6 3 0.0000 0.0000 0.0000 1
Lu Lu7 9 0.0000 0.2476 0.5000 1
Lu Lu8 9 0.0000 0.7492 0.0000 1
Si Si9 18 0.0204 0.2393 0.2233 1
Si Si10 18 0.0209 0.7845 0.7247 1
Si Si11 18 0.0883 0.1832 0.8701 1
Si Si12 18 0.0903 0.9060 0.3666 1
O O13 18 0.0196 0.7623 0.1708 1
O O14 18 0.0217 0.2631 0.6736 1
O O15 18 0.0225 0.4180 0.8242 1
O O16 18 0.0244 0.5998 0.3285 1
O O17 18 0.0363 0.2183 0.8645 1
O O18 18 0.0367 0.8193 0.3625 1
O O19 18 0.0455 0.0998 0.8816 1
O O20 18 0.0484 0.9471 0.3722 1
O O21 18 0.0754 0.2114 0.2540 1
O O22 18 0.0759 0.8688 0.7535 1
O O23 18 0.0820 0.8594 0.9686 1
O O24 18 0.0822 0.2212 0.4699 1
] | 3.821 | 0.008 | 0.6065 | 0.0128 |
MP | Dy2Cu2O5 | data_[Dy8Cu8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2683]
_cell_length_b [11.2129]
_cell_length_c [7.1979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Dy2Cu2O5]
_chemical_formula_sum '[Dy8 Cu8 O20]'
_cell_volume [505.9129]
_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 0.2499 0.0227 0.8806 1
Cu Cu1 4 0.0722 0.7500 0.1489 1
Cu Cu2 4 0.0866 0.7500 0.6278 1
O O3 8 0.0691 0.5855 0.6438 1
O O4 8 0.0975 0.5880 0.1129 1
O O5 4 0.2463 0.2500 0.8809 1
] | 0.072 | 0.038 | 0.05 | 0.0438 |
MP | K7Rb5(Fe2O5)2 | data_[K7Rb5Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0144]
_cell_length_b [9.7217]
_cell_length_c [9.7269]
_cell_angle_alpha [73.9809]
_cell_angle_beta [68.9458]
_cell_angle_gamma [68.9295]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K7Rb5(Fe2O5)2]
_chemical_formula_sum '[K7 Rb5 Fe4 O10]'
_cell_volume [569.3578]
_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 0.0003 0.2206 0.7802 1
Rb Rb1 1 0.2445 0.0930 0.0946 1
Rb Rb2 1 0.2505 0.5075 0.9916 1
K K3 1 0.2517 0.9895 0.5089 1
Rb Rb4 1 0.2521 0.4064 0.4080 1
K K5 1 0.4987 0.7216 0.2812 1
K K6 1 0.5006 0.2800 0.7202 1
Rb Rb7 1 0.7441 0.5945 0.5934 1
K K8 1 0.7516 0.0089 0.4895 1
K K9 1 0.7517 0.4892 0.0091 1
Rb Rb10 1 0.7527 0.9074 0.9064 1
K K11 1 0.9985 0.7815 0.2217 1
Fe Fe12 1 0.1509 0.6536 0.6516 1
Fe Fe13 1 0.3622 0.8441 0.8422 1
Fe Fe14 1 0.6534 0.1510 0.1528 1
Fe Fe15 1 0.8595 0.3430 0.3449 1
O O16 1 0.0877 0.4721 0.7520 1
O O17 1 0.0880 0.7545 0.4703 1
O O18 1 0.2913 0.7390 0.7322 1
O O19 1 0.4089 0.0314 0.7471 1
O O20 1 0.4094 0.7496 0.0296 1
O O21 1 0.5884 0.9708 0.2551 1
O O22 1 0.5965 0.2481 0.9694 1
O O23 1 0.7917 0.2360 0.2352 1
O O24 1 0.9003 0.5321 0.2536 1
O O25 1 0.9086 0.2465 0.5311 1
] | 1.349 | 0.005 | 0.3721 | 0.0088 |
MP | LiV2FeO6 | data_[Li4V8Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8679]
_cell_length_b [8.6249]
_cell_length_c [5.7505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiV2FeO6]
_chemical_formula_sum '[Li4 V8 Fe4 O24]'
_cell_volume [495.2928]
_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 0.2805 0.7500 1
V V1 8 0.2178 0.4028 0.2505 1
Fe Fe2 4 0.0000 0.0838 0.2500 1
O O3 8 0.0991 0.0926 0.6500 1
O O4 8 0.1386 0.2246 0.2469 1
O O5 8 0.1514 0.4523 0.9100 1
] | 0.965 | 0.122 | 0.3084 | 0.108 |
MP | Y2GeO5 | data_[Y8Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3618]
_cell_length_b [3.7297]
_cell_length_c [11.1440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2GeO5]
_chemical_formula_sum '[Y8 Ge4 O20]'
_cell_volume [430.6742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1101 0.2500 0.7768 1
Y Y1 4 0.1358 0.2500 0.4428 1
Ge Ge2 4 0.1746 0.2500 0.1191 1
O O3 4 0.0072 0.7500 0.3965 1
O O4 4 0.0093 0.2500 0.1580 1
O O5 4 0.2228 0.2500 0.9613 1
O O6 4 0.2310 0.7500 0.1161 1
O O7 4 0.2420 0.7500 0.7660 1
] | 3.588 | 0.0 | 0.5912 | 0.0 |
MP | LiFeP2O7 | data_[Li2Fe2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.6073]
_cell_length_b [8.2224]
_cell_length_c [4.5661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiFeP2O7]
_chemical_formula_sum '[Li2 Fe2 P4 O14]'
_cell_volume [240.9406]
_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 0.7507 0.0000 1
Fe Fe1 2 0.0000 0.1264 0.0000 1
P P2 4 0.2074 0.4604 0.4100 1
O O3 4 0.1281 0.9446 0.2902 1
O O4 4 0.1675 0.2952 0.2550 1
O O5 4 0.2471 0.5957 0.1975 1
O O6 2 0.0000 0.5258 0.5000 1
] | 2.53 | 0.017 | 0.5083 | 0.0232 |
MP | Bi3O2F5 | data_[Bi12O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [13.5158]
_cell_length_b [5.9587]
_cell_length_c [8.4233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Bi3O2F5]
_chemical_formula_sum '[Bi12 O8 F20]'
_cell_volume [645.3550]
_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
[
Bi Bi0 4 0.1433 0.0252 0.0678 1
Bi Bi1 4 0.2942 0.4579 0.9168 1
Bi Bi2 2 0.0000 0.4260 0.7500 1
Bi Bi3 2 0.5000 0.0009 0.2500 1
O O4 4 0.0028 0.2156 0.5329 1
O O5 4 0.1580 0.2437 0.8366 1
F F6 4 0.1633 0.2293 0.3747 1
F F7 4 0.2189 0.4281 0.1455 1
F F8 4 0.3471 0.1250 0.0617 1
F F9 4 0.3673 0.2714 0.7479 1
F F10 4 0.4507 0.2346 0.4156 1
] | 3.444 | 0.034 | 0.5813 | 0.0402 |
MP | Ce5Sm2O13 | data_[Ce15Sm6O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8537]
_cell_length_b [3.8537]
_cell_length_c [67.1697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ce5Sm2O13]
_chemical_formula_sum '[Ce15 Sm6 O39]'
_cell_volume [863.9019]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 3 0.0000 0.0000 0.1435 1
Ce Ce1 3 0.0000 0.0000 0.4293 1
Ce Ce2 3 0.0000 0.0000 0.5716 1
Ce Ce3 3 0.0000 0.0000 0.7156 1
Ce Ce4 3 0.0000 0.0000 0.8577 1
Sm Sm5 3 0.0000 0.0000 0.0014 1
Sm Sm6 3 0.0000 0.0000 0.2835 1
O O7 3 0.0000 0.0000 0.0369 1
O O8 3 0.0000 0.0000 0.1069 1
O O9 3 0.0000 0.0000 0.1782 1
O O10 3 0.0000 0.0000 0.2489 1
O O11 3 0.0000 0.0000 0.3931 1
O O12 3 0.0000 0.0000 0.4640 1
O O13 3 0.0000 0.0000 0.5353 1
O O14 3 0.0000 0.0000 0.6061 1
O O15 3 0.0000 0.0000 0.6747 1
O O16 3 0.0000 0.0000 0.7498 1
O O17 3 0.0000 0.0000 0.8211 1
O O18 3 0.0000 0.0000 0.8922 1
O O19 3 0.0000 0.0000 0.9688 1
] | 1.317 | 0.036 | 0.3673 | 0.042 |
MP | Rb4CuSi2O7 | data_[Rb4Cu1Si2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3732]
_cell_length_b [7.2198]
_cell_length_c [7.2956]
_cell_angle_alpha [114.5481]
_cell_angle_beta [100.2326]
_cell_angle_gamma [108.1203]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4CuSi2O7]
_chemical_formula_sum '[Rb4 Cu1 Si2 O7]'
_cell_volume [271.3142]
_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
[
Rb Rb0 2 0.0686 0.5435 0.7781 1
Rb Rb1 2 0.3224 0.0775 0.7151 1
Si Si2 2 0.2154 0.0801 0.2232 1
Cu Cu3 1 0.5000 0.5000 0.5000 1
O O4 2 0.1831 0.2690 0.4325 1
O O5 2 0.2025 0.8585 0.2344 1
O O6 2 0.4734 0.2411 0.2324 1
O O7 1 0.0000 0.0000 0.0000 1
] | 0.704 | 0.0 | 0.2552 | 0.0 |
MP | Ba6YI15 | data_[Ba48Y8I120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7094]
_cell_length_b [17.2734]
_cell_length_c [34.3849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba6YI15]
_chemical_formula_sum '[Ba48 Y8 I120]'
_cell_volume [9924.4126]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0159 0.0107 0.8839 1
Ba Ba1 8 0.0320 0.4258 0.1427 1
Ba Ba2 8 0.1994 0.2547 0.8649 1
Ba Ba3 8 0.2153 0.0335 0.7575 1
Ba Ba4 8 0.2273 0.4515 0.0234 1
Ba Ba5 8 0.2420 0.3218 0.6292 1
Y Y6 8 0.2273 0.4797 0.3869 1
I I7 8 0.0713 0.1408 0.8082 1
I I8 8 0.1011 0.4352 0.5776 1
I I9 8 0.1068 0.1042 0.3126 1
I I10 8 0.1105 0.1492 0.9389 1
I I11 8 0.1112 0.4304 0.8283 1
I I12 8 0.1212 0.3852 0.4383 1
I I13 8 0.1357 0.3054 0.0788 1
I I14 8 0.1367 0.4288 0.6988 1
I I15 8 0.1393 0.1527 0.6127 1
I I16 8 0.1397 0.0382 0.0542 1
I I17 8 0.1430 0.1002 0.4434 1
I I18 8 0.1450 0.3857 0.9365 1
I I19 8 0.1529 0.0630 0.1716 1
I I20 8 0.1664 0.3542 0.3233 1
I I21 8 0.1665 0.3213 0.2025 1
] | 2.99 | 0.052 | 0.5474 | 0.056 |
MP | Cs2Fe2P3O8F7 | data_[Cs8Fe8P12O32F28]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [11.9689]
_cell_length_b [8.4708]
_cell_length_c [14.3638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Cs2Fe2P3O8F7]
_chemical_formula_sum '[Cs8 Fe8 P12 O32 F28]'
_cell_volume [1456.2948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1575 0.1336 0.3264 1
Fe Fe1 8 0.0670 0.2866 0.0191 1
P P2 8 0.1692 0.4194 0.5597 1
P P3 4 0.0000 0.0000 0.7050 1
O O4 8 0.0256 0.3490 0.1563 1
O O5 8 0.0865 0.3124 0.5096 1
O O6 8 0.1322 0.0901 0.0721 1
O O7 8 0.2131 0.4051 0.0216 1
F F8 8 0.0884 0.2641 0.8895 1
F F9 8 0.0980 0.0251 0.7765 1
F F10 8 0.1770 0.3562 0.6652 1
F F11 4 0.0000 0.0000 0.4854 1
] | 2.575 | 0.003 | 0.5124 | 0.0058 |
MP | CsPaO3 | data_[Cs1Pa1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4566]
_cell_length_b [4.4566]
_cell_length_c [4.4566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsPaO3]
_chemical_formula_sum '[Cs1 Pa1 O3]'
_cell_volume [88.5139]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 2.973 | 0.0 | 0.5461 | 0.0 |
MP | HgSb2Xe5F22 | data_[Hg4Sb8Xe20F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0852]
_cell_length_b [17.1789]
_cell_length_c [16.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgSb2Xe5F22]
_chemical_formula_sum '[Hg4 Sb8 Xe20 F88]'
_cell_volume [2583.2340]
_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 0.2625 0.1215 0.7467 1
Sb Sb1 4 0.0219 0.6058 0.2033 1
Sb Sb2 4 0.4896 0.2362 0.9742 1
Xe Xe3 4 0.0053 0.7479 0.4358 1
Xe Xe4 4 0.2025 0.6292 0.7159 1
Xe Xe5 4 0.2340 0.0223 0.9606 1
Xe Xe6 4 0.2849 0.5002 0.0351 1
Xe Xe7 4 0.4181 0.1475 0.2329 1
F F8 4 0.0112 0.6209 0.0899 1
F F9 4 0.0332 0.5862 0.3160 1
F F10 4 0.0334 0.1165 0.8080 1
F F11 4 0.0436 0.1580 0.6472 1
F F12 4 0.0521 0.6562 0.5140 1
F F13 4 0.0772 0.2026 0.2871 1
F F14 4 0.1241 0.5072 0.1947 1
F F15 4 0.1649 0.0128 0.0673 1
F F16 4 0.1676 0.0523 0.3208 1
F F17 4 0.2124 0.6575 0.2273 1
F F18 4 0.2433 0.5847 0.9492 1
F F19 4 0.3181 0.0333 0.8512 1
F F20 4 0.3211 0.2424 0.6946 1
F F21 4 0.3263 0.2052 0.0234 1
F F22 4 0.3340 0.0894 0.6240 1
F F23 4 0.3522 0.7352 0.0791 1
F F24 4 0.3630 0.2072 0.8696 1
F F25 4 0.3905 0.7397 0.9221 1
F F26 4 0.4113 0.1601 0.4584 1
F F27 4 0.4334 0.6410 0.7350 1
F F28 4 0.4373 0.6310 0.5159 1
F F29 4 0.4967 0.5396 0.2335 1
] | 2.233 | 0.0 | 0.4798 | 0.0 |
MP | CsLi3Br4 | data_[Cs2Li6Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.0633]
_cell_length_b [11.0134]
_cell_length_c [8.8254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CsLi3Br4]
_chemical_formula_sum '[Cs2 Li6 Br8]'
_cell_volume [492.1440]
_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 0.5000 0.4489 0.6448 1
Li Li1 2 0.0000 0.1466 0.4751 1
Li Li2 2 0.0000 0.2145 0.1144 1
Li Li3 2 0.5000 0.0466 0.8036 1
Br Br4 2 0.0000 0.0076 0.2466 1
Br Br5 2 0.0000 0.3706 0.3376 1
Br Br6 2 0.5000 0.1414 0.5218 1
Br Br7 2 0.5000 0.2379 0.9852 1
] | 4.085 | 0.051 | 0.6229 | 0.0552 |
MP | LiY(MoO4)2 | data_[Li2Y2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2042]
_cell_length_b [5.2042]
_cell_length_c [11.2417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiY(MoO4)2]
_chemical_formula_sum '[Li2 Y2 Mo4 O16]'
_cell_volume [304.4700]
_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 0.5000 0.2500 1
Y Y1 2 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
Mo Mo3 2 0.0000 0.5000 0.7500 1
O O4 8 0.1532 0.2532 0.6613 1
O O5 8 0.1602 0.7503 0.0844 1
] | 3.225 | 0.059 | 0.5655 | 0.0618 |
MP | U2V2O11 | data_[U4V4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1498]
_cell_length_b [13.2196]
_cell_length_c [7.3720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [U2V2O11]
_chemical_formula_sum '[U4 V4 O22]'
_cell_volume [518.2146]
_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
[
U U0 4 0.1609 0.1770 0.3287 1
V V1 4 0.2121 0.0702 0.8540 1
O O2 4 0.0353 0.0119 0.2603 1
O O3 4 0.1698 0.7028 0.3025 1
O O4 4 0.1765 0.1573 0.0133 1
O O5 4 0.2073 0.1534 0.6702 1
O O6 4 0.4870 0.1441 0.4549 1
O O7 2 0.5000 0.0000 0.0000 1
] | 1.908 | 0.033 | 0.4448 | 0.0392 |
MP | KSb4F13 | data_[K2Sb8F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.2377]
_cell_length_b [10.2377]
_cell_length_c [5.9540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [KSb4F13]
_chemical_formula_sum '[K2 Sb8 F26]'
_cell_volume [624.0381]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.5000 1
Sb Sb1 8 0.0024 0.2690 0.0000 1
F F2 16 0.1101 0.7985 0.2403 1
F F3 8 0.0756 0.3865 0.5000 1
F F4 2 0.0000 0.0000 0.0000 1
] | 4.494 | 0.067 | 0.6465 | 0.0682 |
MP | Cs2ScInI6 | data_[Cs8Sc4In4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.5023]
_cell_length_b [12.5023]
_cell_length_c [12.5023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScInI6]
_chemical_formula_sum '[Cs8 Sc4 In4 I24]'
_cell_volume [1954.2052]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2323 1
] | 1.947 | 0.0 | 0.4492 | 0.0 |
MP | Li3Eu2(BO3)3 | data_[Li6Eu4B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5388]
_cell_length_b [10.4093]
_cell_length_c [7.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Eu2(BO3)3]
_chemical_formula_sum '[Li6 Eu4 B6 O18]'
_cell_volume [484.0883]
_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 0.1488 0.2969 0.7290 1
Li Li1 2 0.3239 0.3082 0.4387 1
Li Li2 2 0.3258 0.9168 0.2187 1
Eu Eu3 2 0.1088 0.6144 0.0107 1
Eu Eu4 2 0.2752 0.9539 0.7502 1
B B5 2 0.0420 0.1599 0.3995 1
B B6 2 0.2553 0.5127 0.6105 1
B B7 2 0.2738 0.7218 0.4354 1
O O8 2 0.0101 0.2630 0.2808 1
O O9 2 0.0876 0.5475 0.6797 1
O O10 2 0.1552 0.7667 0.2581 1
O O11 2 0.1778 0.0110 0.9940 1
O O12 2 0.1919 0.1518 0.5750 1
O O13 2 0.2769 0.5862 0.4636 1
O O14 2 0.3645 0.4043 0.6707 1
O O15 2 0.3899 0.4931 0.0911 1
O O16 2 0.3911 0.7984 0.5794 1
] | 0.033 | 0.265 | 0.0272 | 0.1912 |
MP | LiZn2CrO4 | data_[Li2Zn4Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1746]
_cell_length_b [4.1746]
_cell_length_c [8.8735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiZn2CrO4]
_chemical_formula_sum '[Li2 Zn4 Cr2 O8]'
_cell_volume [154.6389]
_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
Zn Zn1 4 0.0000 0.5000 0.2500 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.0000 0.2738 1
O O4 4 0.0000 0.5000 0.0000 1
] | 1.408 | 0.12 | 0.3807 | 0.1067 |
MP | CaHfN2 | data_[Ca3Hf3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2908]
_cell_length_b [3.2908]
_cell_length_c [16.8317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaHfN2]
_chemical_formula_sum '[Ca3 Hf3 N6]'
_cell_volume [157.8585]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Hf Hf1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.2375 1
] | 0.543 | 0.0 | 0.2164 | 0.0 |
MP | K4Eu(PSe4)2 | data_[K16Eu4P8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.2525]
_cell_length_b [19.2454]
_cell_length_c [10.3477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K4Eu(PSe4)2]
_chemical_formula_sum '[K16 Eu4 P8 Se32]'
_cell_volume [1842.5889]
_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 0.0000 0.2404 0.2500 1
K K1 8 0.1166 0.4157 0.5000 1
Eu Eu2 4 0.0000 0.0000 0.2500 1
P P3 8 0.2053 0.1290 0.5000 1
Se Se4 16 0.2006 0.4231 0.1743 1
Se Se5 8 0.0319 0.1043 0.0000 1
Se Se6 8 0.2464 0.2580 0.0000 1
] | 0.325 | 0.007 | 0.1531 | 0.0115 |
MP | Ba2Ca7I18 | data_[Ba2Ca7I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3716]
_cell_length_b [11.2152]
_cell_length_c [11.4821]
_cell_angle_alpha [95.6901]
_cell_angle_beta [115.8914]
_cell_angle_gamma [94.9052]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Ca7I18]
_chemical_formula_sum '[Ba2 Ca7 I18]'
_cell_volume [1183.1674]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3077 0.6099 0.7683 1
Ca Ca1 2 0.2005 0.2105 0.3887 1
Ca Ca2 2 0.2050 0.1817 0.8826 1
Ca Ca3 2 0.4062 0.8865 0.2968 1
Ca Ca4 1 0.0000 0.5000 0.0000 1
I I5 2 0.0599 0.4393 0.2795 1
I I6 2 0.0820 0.7776 0.1018 1
I I7 2 0.1212 0.9128 0.7579 1
I I8 2 0.1368 0.3015 0.6287 1
I I9 2 0.2916 0.9707 0.4993 1
I I10 2 0.3144 0.4594 0.0296 1
I I11 2 0.3378 0.1427 0.1906 1
I I12 2 0.4751 0.8179 0.0602 1
I I13 2 0.4886 0.6590 0.4259 1
] | 3.385 | 0.072 | 0.5771 | 0.0722 |
MP | HgH4C2S2(N3Cl)2 | data_[Hg4H16C8S8N24Cl8]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.2692]
_cell_length_b [8.5633]
_cell_length_c [20.3692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [HgH4C2S2(N3Cl)2]
_chemical_formula_sum '[Hg4 H16 C8 S8 N24 Cl8]'
_cell_volume [1965.6574]
_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 0.0000 0.2240 0.7500 1
H H1 8 0.1710 0.4595 0.4976 1
H H2 8 0.1882 0.2348 0.2738 1
C C3 8 0.1602 0.0842 0.9648 1
S S4 8 0.0487 0.1430 0.9255 1
N N5 8 0.0148 0.3762 0.3880 1
N N6 8 0.0969 0.3412 0.3614 1
N N7 8 0.2396 0.0296 0.9974 1
Cl Cl8 8 0.1949 0.1518 0.2211 1
] | 3.008 | 0.169 | 0.5489 | 0.1378 |
MP | Na(SeO3)2 | data_[Na2Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9604]
_cell_length_b [5.2494]
_cell_length_c [11.9712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na(SeO3)2]
_chemical_formula_sum '[Na2 Se4 O12]'
_cell_volume [325.6562]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5000 0.0000 0.5000 1
Se Se1 4 0.1779 0.6769 0.6681 1
O O2 4 0.1009 0.2304 0.4548 1
O O3 4 0.2210 0.7418 0.8137 1
O O4 4 0.4302 0.7380 0.6498 1
] | 0.019 | 0.231 | 0.0176 | 0.1733 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.2217]
_cell_length_b [7.2217]
_cell_length_c [7.2217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [376.6251]
_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 0.1970 0.3030 0.6970 1
Fe Fe1 4 0.2461 0.2461 0.2461 1
P P2 4 0.0330 0.9670 0.4670 1
O O3 12 0.0295 0.8946 0.6723 1
O O4 4 0.1538 0.8462 0.3462 1
] | 3.567 | 0.091 | 0.5898 | 0.0864 |
MP | SiH6(NF3)2 | data_[Si4H24N8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6457]
_cell_length_b [8.6337]
_cell_length_c [7.6758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SiH6(NF3)2]
_chemical_formula_sum '[Si4 H24 N8 F24]'
_cell_volume [506.6866]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0029 0.6346 0.8889 1
H H2 8 0.0811 0.6245 0.0969 1
H H3 8 0.1396 0.1018 0.4396 1
N N4 8 0.0134 0.0824 0.4889 1
F F5 8 0.0586 0.6212 0.6696 1
F F6 8 0.1474 0.5947 0.3667 1
F F7 8 0.1581 0.1281 0.0596 1
] | 7.129 | 0.052 | 0.763 | 0.056 |
MP | CaB4O7 | data_[Ca8B32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9149]
_cell_length_b [9.9711]
_cell_length_c [14.5521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaB4O7]
_chemical_formula_sum '[Ca8 B32 O56]'
_cell_volume [984.8564]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1423 0.0827 0.4375 1
Ca Ca1 4 0.4886 0.1150 0.1551 1
B B2 4 0.0624 0.7084 0.9584 1
B B3 4 0.1992 0.1077 0.8464 1
B B4 4 0.2091 0.5855 0.4644 1
B B5 4 0.2246 0.6715 0.6311 1
B B6 4 0.2752 0.1098 0.6971 1
B B7 4 0.2765 0.1791 0.2911 1
B B8 4 0.3693 0.7086 0.9474 1
B B9 4 0.4162 0.5694 0.8179 1
O O10 4 0.0331 0.6638 0.4084 1
O O11 4 0.1013 0.1120 0.5892 1
O O12 4 0.1117 0.7202 0.0724 1
O O13 4 0.1873 0.2482 0.8385 1
O O14 4 0.1905 0.0534 0.9289 1
O O15 4 0.2293 0.0388 0.7741 1
O O16 4 0.2364 0.6363 0.9599 1
O O17 4 0.2818 0.5765 0.5829 1
O O18 4 0.2821 0.6684 0.7376 1
O O19 4 0.3036 0.0478 0.3213 1
O O20 4 0.3451 0.2481 0.2352 1
O O21 4 0.3745 0.6536 0.4547 1
O O22 4 0.4267 0.0267 0.6977 1
O O23 4 0.4967 0.1478 0.5762 1
] | 5.787 | 0.0 | 0.7099 | 0.0 |
MP | Rb7GdFe6(P4O17)2 | data_[Rb7Gd1Fe6P8O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
Fe 1.8300 1.4000 0.8525
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 [9.3937]
_cell_length_b [10.0145]
_cell_length_c [10.0792]
_cell_angle_alpha [90.7914]
_cell_angle_beta [95.2503]
_cell_angle_gamma [116.2583]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb7GdFe6(P4O17)2]
_chemical_formula_sum '[Rb7 Gd1 Fe6 P8 O34]'
_cell_volume [845.1948]
_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
[
Rb Rb0 2 0.0716 0.2070 0.3414 1
Rb Rb1 2 0.3218 0.5604 0.0936 1
Rb Rb2 2 0.3744 0.0256 0.6255 1
Rb Rb3 1 0.5000 0.0000 0.0000 1
Gd Gd4 1 0.5000 0.5000 0.5000 1
Fe Fe5 2 0.1568 0.1077 0.9660 1
Fe Fe6 2 0.1574 0.5776 0.7258 1
Fe Fe7 2 0.1621 0.9019 0.2427 1
P P8 2 0.0885 0.7667 0.9605 1
P P9 2 0.1920 0.2640 0.6921 1
P P10 2 0.2120 0.6686 0.4278 1
P P11 2 0.4395 0.2429 0.2161 1
O O12 2 0.0144 0.1553 0.6417 1
O O13 2 0.0636 0.9932 0.1233 1
O O14 2 0.0696 0.5544 0.3362 1
O O15 2 0.0877 0.2698 0.0298 1
O O16 2 0.0886 0.6320 0.8819 1
O O17 2 0.1665 0.6932 0.5684 1
O O18 2 0.1788 0.9124 0.8893 1
O O19 2 0.1841 0.7803 0.1004 1
O O20 2 0.2091 0.4153 0.7482 1
O O21 2 0.2592 0.1948 0.8033 1
O O22 2 0.2814 0.8260 0.3678 1
O O23 2 0.2920 0.2887 0.5732 1
O O24 2 0.3444 0.6164 0.4420 1
O O25 2 0.3543 0.0964 0.2893 1
O O26 2 0.3719 0.2197 0.0647 1
O O27 2 0.3836 0.7256 0.7862 1
O O28 2 0.4217 0.3714 0.2883 1
] | 2.482 | 0.064 | 0.5039 | 0.0659 |
MP | Be2As(HO)9 | data_[Be8As4H36O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6367]
_cell_length_b [12.7337]
_cell_length_c [7.2548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Be2As(HO)9]
_chemical_formula_sum '[Be8 As4 H36 O36]'
_cell_volume [791.3539]
_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
[
Be Be0 4 0.1074 0.6266 0.3516 1
Be Be1 4 0.3618 0.6221 0.1226 1
As As2 4 0.2419 0.6729 0.7374 1
H H3 4 0.0720 0.1839 0.6136 1
H H4 4 0.1126 0.0230 0.1629 1
H H5 4 0.1178 0.1036 0.3420 1
H H6 4 0.1992 0.5005 0.1813 1
H H7 4 0.2396 0.2059 0.5553 1
H H8 4 0.2821 0.1466 0.8755 1
H H9 4 0.4144 0.0127 0.3245 1
H H10 4 0.4164 0.1093 0.1687 1
H H11 4 0.4457 0.2026 0.9153 1
O O12 4 0.0787 0.0932 0.2078 1
O O13 4 0.1026 0.7456 0.8284 1
O O14 4 0.1539 0.5894 0.5696 1
O O15 4 0.1682 0.1482 0.5825 1
O O16 4 0.2214 0.5727 0.2212 1
O O17 4 0.3361 0.5898 0.9015 1
O O18 4 0.3523 0.1811 0.9743 1
O O19 4 0.3785 0.7488 0.1535 1
O O20 4 0.4645 0.0802 0.2907 1
] | 4.401 | 0.008 | 0.6413 | 0.0128 |
MP | Rb3H(SeO4)2 | data_[Rb6H2Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [C2/m]
_cell_length_a [10.4939]
_cell_length_b [6.2388]
_cell_length_c [8.3594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3H(SeO4)2]
_chemical_formula_sum '[Rb6 H2 Se4 O16]'
_cell_volume [510.0444]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2001 0.0000 0.6080 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
H H2 2 0.0000 0.5000 0.0000 1
Se Se3 4 0.0772 0.5000 0.7650 1
O O4 8 0.0137 0.2781 0.3087 1
O O5 4 0.1124 0.5000 0.9851 1
O O6 4 0.2242 0.5000 0.7329 1
] | 3.584 | 0.004 | 0.5909 | 0.0073 |
MP | LiTaGeO5 | data_[Li4Ta4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
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 [7.6825]
_cell_length_b [8.1826]
_cell_length_c [7.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiTaGeO5]
_chemical_formula_sum '[Li4 Ta4 Ge4 O20]'
_cell_volume [415.4487]
_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 0.2502 0.0589 0.2091 1
Ta Ta1 4 0.2506 0.7421 0.9926 1
Ge Ge2 4 0.2503 0.1110 0.7570 1
O O3 4 0.0509 0.2472 0.1502 1
O O4 4 0.2491 0.6822 0.7480 1
O O5 4 0.2512 0.5141 0.0683 1
O O6 4 0.2519 0.5125 0.4482 1
O O7 4 0.4484 0.2461 0.3488 1
] | 3.783 | 0.003 | 0.6041 | 0.0058 |
MP | BaLiCrF6 | data_[Ba4Li4Cr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4878]
_cell_length_b [10.6005]
_cell_length_c [8.8033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaLiCrF6]
_chemical_formula_sum '[Ba4 Li4 Cr4 F24]'
_cell_volume [512.0699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3015 0.6867 0.5032 1
Li Li1 4 0.2408 0.0887 0.6791 1
Cr Cr2 4 0.2391 0.0882 0.2691 1
F F3 4 0.0766 0.6601 0.1912 1
F F4 4 0.1037 0.5818 0.7921 1
F F5 4 0.1604 0.0930 0.0527 1
F F6 4 0.3414 0.1044 0.4784 1
F F7 4 0.3982 0.2473 0.7421 1
F F8 4 0.4611 0.5065 0.3011 1
] | 3.963 | 0.0 | 0.6155 | 0.0 |
MP | Al2H18SO15 | data_[Al8H72S4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5410]
_cell_length_b [15.8065]
_cell_length_c [11.7829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2H18SO15]
_chemical_formula_sum '[Al8 H72 S4 O60]'
_cell_volume [1314.7097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0725 0.5341 0.6278 1
Al Al1 4 0.3432 0.0469 0.0238 1
H H2 4 0.0630 0.0331 0.6946 1
H H3 4 0.0709 0.7171 0.3274 1
H H4 4 0.0982 0.0384 0.3395 1
H H5 4 0.1253 0.6924 0.1066 1
H H6 4 0.1366 0.1592 0.8766 1
H H7 4 0.1396 0.5984 0.4439 1
H H8 4 0.1779 0.2027 0.3395 1
H H9 4 0.1954 0.7330 0.4683 1
H H10 4 0.2066 0.2373 0.7350 1
H H11 4 0.2490 0.6825 0.6736 1
H H12 4 0.3382 0.6733 0.1247 1
H H13 4 0.3397 0.6191 0.7893 1
H H14 4 0.3497 0.0638 0.2374 1
H H15 4 0.3774 0.5373 0.1309 1
H H16 4 0.3899 0.6681 0.4045 1
H H17 4 0.3958 0.0427 0.8187 1
H H18 4 0.4048 0.2028 0.0927 1
H H19 4 0.4793 0.5877 0.0532 1
S S20 4 0.2966 0.1248 0.5713 1
O O21 4 0.0360 0.5066 0.7794 1
O O22 4 0.1276 0.2482 0.7858 1
O O23 4 0.1282 0.5411 0.4768 1
O O24 4 0.1317 0.1063 0.9202 1
O O25 4 0.1653 0.1202 0.4424 1
O O26 4 0.1792 0.6947 0.3981 1
O O27 4 0.2412 0.7208 0.1083 1
O O28 4 0.2412 0.6250 0.7063 1
O O29 4 0.2469 0.0577 0.6452 1
O O30 4 0.2584 0.0470 0.1574 1
O O31 4 0.2864 0.2100 0.6217 1
O O32 4 0.4460 0.0235 0.9026 1
O O33 4 0.4575 0.5872 0.1325 1
O O34 4 0.4742 0.1525 0.0797 1
O O35 4 0.4948 0.1084 0.5761 1
] | 4.979 | 0.004 | 0.6721 | 0.0073 |
MP | TlHgF3 | data_[Tl8Hg8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.3792]
_cell_length_b [13.1440]
_cell_length_c [9.0508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [TlHgF3]
_chemical_formula_sum '[Tl8 Hg8 F24]'
_cell_volume [758.8906]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2414 0.3815 0.0000 1
Tl Tl1 4 0.2487 0.3725 0.5000 1
Hg Hg2 8 0.2442 0.6255 0.2500 1
F F3 8 0.0411 0.2608 0.3011 1
F F4 4 0.0000 0.0000 0.2043 1
F F5 4 0.0000 0.5000 0.1909 1
F F6 4 0.1972 0.5838 0.5000 1
F F7 4 0.2103 0.6700 0.0000 1
] | 2.339 | 0.0 | 0.4903 | 0.0 |
MP | Ba4Sr2La2Co4O15 | data_[Ba16Sr8La8Co16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.8549]
_cell_length_b [20.5770]
_cell_length_c [6.9960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba4Sr2La2Co4O15]
_chemical_formula_sum '[Ba16 Sr8 La8 Co16 O60]'
_cell_volume [1706.5226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2419 0.4133 0.1670 1
Ba Ba1 4 0.2608 0.0862 0.6629 1
Ba Ba2 4 0.4989 0.8335 0.4834 1
Ba Ba3 4 0.4999 0.3257 0.6661 1
Sr Sr4 4 0.0001 0.0002 0.9827 1
Sr Sr5 4 0.2881 0.7617 0.8257 1
La La6 4 0.0008 0.4764 0.8292 1
La La7 4 0.2158 0.2622 0.8259 1
Co Co8 4 0.0016 0.1747 0.6579 1
Co Co9 4 0.2404 0.4124 0.6592 1
Co Co10 4 0.2615 0.0892 0.1586 1
Co Co11 4 0.4994 0.8328 0.0268 1
O O12 4 0.0035 0.2464 0.8332 1
O O13 4 0.1200 0.2938 0.1538 1
O O14 4 0.1287 0.1975 0.5255 1
O O15 4 0.1299 0.3776 0.8339 1
O O16 4 0.1369 0.4685 0.5273 1
O O17 4 0.1388 0.0443 0.2435 1
O O18 4 0.2296 0.1632 0.0182 1
O O19 4 0.2682 0.3367 0.5294 1
O O20 4 0.3621 0.0321 0.0255 1
O O21 4 0.3630 0.4573 0.7422 1
O O22 4 0.3673 0.3040 0.0153 1
O O23 4 0.3752 0.2073 0.6677 1
O O24 4 0.3758 0.8776 0.8329 1
O O25 4 0.4941 0.4090 0.2442 1
O O26 4 0.4985 0.0832 0.6640 1
] | 1.423 | 0.0 | 0.3829 | 0.0 |
MP | Ge19(PI)4 | data_[Ge38P8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [10.6890]
_cell_length_b [10.6890]
_cell_length_c [10.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Ge19(PI)4]
_chemical_formula_sum '[Ge38 P8 I8]'
_cell_volume [1221.2845]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 24 0.0017 0.1190 0.6939 1
Ge Ge1 8 0.1858 0.1858 0.1858 1
Ge Ge2 6 0.0000 0.2500 0.5000 1
P P3 8 0.1842 0.1842 0.8158 1
I I4 6 0.0000 0.5000 0.2500 1
I I5 2 0.0000 0.0000 0.0000 1
] | 1.237 | 0.0 | 0.355 | 0.0 |
MP | Tm2Sb2O7 | data_[Tm8Sb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [10.5537]
_cell_length_b [7.5382]
_cell_length_c [7.6643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Tm2Sb2O7]
_chemical_formula_sum '[Tm8 Sb8 O28]'
_cell_volume [609.7349]
_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
[
Tm Tm0 4 0.0000 0.0000 0.7418 1
Tm Tm1 4 0.2500 0.2087 0.9885 1
Sb Sb2 4 0.0000 0.0000 0.2648 1
Sb Sb3 4 0.2500 0.7432 0.4833 1
O O4 8 0.1150 0.5684 0.9909 1
O O5 8 0.1181 0.2476 0.7465 1
O O6 8 0.1272 0.5417 0.4755 1
O O7 4 0.2500 0.7475 0.2331 1
] | 1.612 | 0.135 | 0.4086 | 0.1166 |
MP | Li2V(SiO3)3 | data_[Li8V4Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
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 [7.8768]
_cell_length_b [9.4446]
_cell_length_c [10.7963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2V(SiO3)3]
_chemical_formula_sum '[Li8 V4 Si12 O36]'
_cell_volume [803.1713]
_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 0.0817 0.8757 0.5025 1
Li Li1 4 0.1532 0.1905 0.5783 1
V V2 4 0.2435 0.0949 0.2987 1
Si Si3 4 0.0408 0.6455 0.7169 1
Si Si4 4 0.0860 0.0728 0.0326 1
Si Si5 4 0.0964 0.4056 0.2790 1
O O6 4 0.0156 0.1874 0.9276 1
O O7 4 0.0527 0.7811 0.8089 1
O O8 4 0.0572 0.9415 0.3171 1
O O9 4 0.0835 0.5087 0.4023 1
O O10 4 0.0988 0.2443 0.3417 1
O O11 4 0.1139 0.0505 0.7252 1
O O12 4 0.2096 0.1588 0.1256 1
O O13 4 0.2111 0.9522 0.9729 1
O O14 4 0.2199 0.5575 0.7140 1
] | 2.131 | 0.097 | 0.4693 | 0.0907 |
MP | K5NaFe2(CO2)12 | data_[K20Na4Fe8C48O96]
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
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [13.8031]
_cell_length_b [13.8031]
_cell_length_c [13.8031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [K5NaFe2(CO2)12]
_chemical_formula_sum '[K20 Na4 Fe8 C48 O96]'
_cell_volume [2629.8665]
_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 12 0.0092 0.6250 0.2408 1
K K1 8 0.0799 0.5799 0.9201 1
Na Na2 4 0.1250 0.8750 0.3750 1
Fe Fe3 8 0.0105 0.4895 0.5105 1
C C4 24 0.0203 0.7947 0.0510 1
C C5 24 0.0565 0.8587 0.1366 1
O O6 24 0.0023 0.3431 0.5258 1
O O7 24 0.0155 0.7053 0.0601 1
O O8 24 0.0409 0.4289 0.1565 1
O O9 24 0.0450 0.9514 0.1224 1
] | 0.014 | 0.028 | 0.0138 | 0.0345 |
MP | LiV(CO3)2 | data_[Li4V4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
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 [8.5893]
_cell_length_b [8.7622]
_cell_length_c [5.7863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiV(CO3)2]
_chemical_formula_sum '[Li4 V4 C8 O24]'
_cell_volume [415.0754]
_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 0.3797 0.7500 1
V V1 4 0.0000 0.1920 0.2500 1
C C2 8 0.2155 0.0957 0.7223 1
O O3 8 0.1194 0.2046 0.6109 1
O O4 8 0.1321 0.3744 0.1636 1
O O5 8 0.1671 0.0424 0.2170 1
] | 2.035 | 0.036 | 0.459 | 0.042 |
MP | CoPtF6 | data_[Co3Pt3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1923]
_cell_length_b [5.1923]
_cell_length_c [13.7712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CoPtF6]
_chemical_formula_sum '[Co3 Pt3 F18]'
_cell_volume [321.5356]
_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
[
Co Co0 3 -0.0000 0.0000 0.5000 1
Pt Pt1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0048 0.6352 0.7484 1
] | 1.937 | 0.0 | 0.4481 | 0.0 |
MP | Li3V4CuO12 | data_[Li6V8Cu2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.2611]
_cell_length_b [9.1231]
_cell_length_c [5.8664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3V4CuO12]
_chemical_formula_sum '[Li6 V8 Cu2 O24]'
_cell_volume [510.8814]
_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 0.2433 0.0000 1
Li Li1 2 0.0000 0.7567 0.5000 1
Li Li2 2 0.0000 0.9049 0.0000 1
V V3 4 0.2049 0.5946 0.9802 1
V V4 4 0.2051 0.4058 0.4812 1
Cu Cu5 2 0.0000 0.0923 0.5000 1
O O6 4 0.1160 0.9025 0.4093 1
O O7 4 0.1161 0.1003 0.9007 1
O O8 4 0.1363 0.2351 0.4221 1
O O9 4 0.1374 0.7638 0.9236 1
O O10 4 0.1395 0.5003 0.6893 1
O O11 4 0.1411 0.4990 0.1896 1
] | 1.083 | 0.044 | 0.3296 | 0.0492 |
MP | In(IO4)3 | data_[In2I6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2072]
_cell_length_b [7.2744]
_cell_length_c [10.4792]
_cell_angle_alpha [87.7320]
_cell_angle_beta [73.8521]
_cell_angle_gamma [81.6483]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In(IO4)3]
_chemical_formula_sum '[In2 I6 O24]'
_cell_volume [522.1335]
_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
[
In In0 1 0.5000 0.0000 0.0000 1
In In1 1 0.5000 0.0000 0.5000 1
I I2 2 0.0096 0.2626 0.0025 1
I I3 2 0.1612 0.8997 0.3237 1
I I4 2 0.3366 0.4244 0.1929 1
O O5 2 0.0328 0.7341 0.1611 1
O O6 2 0.1471 0.2775 0.2482 1
O O7 2 0.1911 0.6583 0.3758 1
O O8 2 0.1912 0.4284 0.9693 1
O O9 2 0.1966 0.0496 0.9845 1
O O10 2 0.2161 0.0031 0.4671 1
O O11 2 0.2633 0.4059 0.5665 1
O O12 2 0.3494 0.2794 0.6226 1
O O13 2 0.4032 0.8138 0.6704 1
O O14 2 0.4032 0.8863 0.2019 1
O O15 2 0.4734 0.7317 0.9276 1
O O16 2 0.4989 0.3622 0.3384 1
] | 0.818 | 0.391 | 0.2797 | 0.2508 |
MP | Rb2CeCl5 | data_[Rb8Ce4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6198]
_cell_length_b [9.0726]
_cell_length_c [8.2287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2CeCl5]
_chemical_formula_sum '[Rb8 Ce4 Cl20]'
_cell_volume [1016.8003]
_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 0.1741 0.0007 0.5324 1
Ce Ce1 4 0.0030 0.2500 0.0705 1
Cl Cl2 8 0.0810 0.5380 0.1509 1
Cl Cl3 4 0.0113 0.2500 0.4122 1
Cl Cl4 4 0.1649 0.2500 0.8617 1
Cl Cl5 4 0.1949 0.7500 0.8296 1
] | 0.139 | 0.0 | 0.0826 | 0.0 |
MP | Na2FeH4C5(N2O)3 | data_[Na8Fe4H16C20N24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.1737]
_cell_length_b [11.9472]
_cell_length_c [15.6334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Na2FeH4C5(N2O)3]
_chemical_formula_sum '[Na8 Fe4 H16 C20 N24 O12]'
_cell_volume [1153.0843]
_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 0.1212 1
Na Na1 4 0.0000 0.5000 0.2456 1
Fe Fe2 4 0.0005 0.2195 0.5000 1
H H3 8 0.0553 0.1221 0.2739 1
H H4 8 0.1856 0.1996 0.2116 1
C C5 8 0.1044 0.3196 0.4129 1
C C6 8 0.1540 0.8599 0.4117 1
C C7 4 0.2467 0.6838 0.5000 1
N N8 8 0.1664 0.3797 0.3587 1
N N9 8 0.2483 0.9043 0.3557 1
N N10 4 0.1023 0.1243 0.0000 1
N N11 4 0.2249 0.1426 0.5000 1
O O12 8 0.1714 0.1220 0.2309 1
O O13 4 0.1136 0.5950 0.0000 1
] | 2.803 | 0.444 | 0.5322 | 0.2733 |
MP | CuP4S3Br | data_[Cu4P16S12Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5240]
_cell_length_b [9.4031]
_cell_length_c [15.8363]
_cell_angle_alpha [97.5236]
_cell_angle_beta [97.9472]
_cell_angle_gamma [106.9193]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuP4S3Br]
_chemical_formula_sum '[Cu4 P16 S12 Br4]'
_cell_volume [905.3621]
_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 2 0.0001 0.8920 0.2071 1
Cu Cu1 2 0.3514 0.6588 0.0827 1
P P2 2 0.0135 0.8837 0.8239 1
P P3 2 0.1214 0.1843 0.6737 1
P P4 2 0.1356 0.5667 0.8093 1
P P5 2 0.1405 0.3589 0.5074 1
P P6 2 0.1479 0.4454 0.1200 1
P P7 2 0.1915 0.6845 0.9503 1
P P8 2 0.3475 0.1159 0.5930 1
P P9 2 0.4611 0.3418 0.6846 1
S S10 2 0.0748 0.7335 0.4108 1
S S11 2 0.1336 0.7438 0.7415 1
S S12 2 0.2182 0.9092 0.9441 1
S S13 2 0.2513 0.1717 0.4732 1
S S14 2 0.2748 0.2783 0.1587 1
S S15 2 0.4090 0.4938 0.6047 1
Br Br16 2 0.2561 0.3031 0.9144 1
Br Br17 2 0.3643 0.8806 0.1919 1
] | 1.933 | 0.001 | 0.4476 | 0.0024 |
MP | Mn7SiO12 | data_[Mn56Si8O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [9.5965]
_cell_length_b [9.5965]
_cell_length_c [19.0434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Mn7SiO12]
_chemical_formula_sum '[Mn56 Si8 O96]'
_cell_volume [1753.7519]
_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
[
Mn Mn0 16 0.0000 0.2500 0.1250 1
Mn Mn1 16 0.0333 0.2500 0.3750 1
Mn Mn2 16 0.2332 0.2332 0.7500 1
Mn Mn3 8 0.0000 0.0000 0.2500 1
Si Si4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0821 0.3873 0.7004 1
O O6 32 0.1070 0.1456 0.8207 1
O O7 32 0.1427 0.1739 0.1825 1
] | 0.391 | 0.0 | 0.1739 | 0.0 |
MP | LaH12S2NO12 | data_[La4H48S8N4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3374]
_cell_length_b [22.9411]
_cell_length_c [9.5533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaH12S2NO12]
_chemical_formula_sum '[La4 H48 S8 N4 O48]'
_cell_volume [1591.6082]
_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 0.2652 0.1030 0.7970 1
H H1 4 0.0182 0.1312 0.2507 1
H H2 4 0.0685 0.6842 0.5555 1
H H3 4 0.1392 0.6552 0.8197 1
H H4 4 0.1587 0.1426 0.5393 1
H H5 4 0.1622 0.1040 0.3681 1
H H6 4 0.2403 0.2181 0.0413 1
H H7 4 0.3344 0.6163 0.0365 1
H H8 4 0.3913 0.5452 0.2061 1
H H9 4 0.4029 0.6955 0.8242 1
H H10 4 0.4348 0.0132 0.6394 1
H H11 4 0.4541 0.1135 0.4143 1
H H12 4 0.4559 0.6927 0.2438 1
S S13 4 0.1390 0.2461 0.4432 1
S S14 4 0.2254 0.5720 0.7130 1
N N15 4 0.4100 0.7349 0.2245 1
O O16 4 0.0028 0.7012 0.6282 1
O O17 4 0.0275 0.2099 0.5309 1
O O18 4 0.0510 0.5815 0.6114 1
O O19 4 0.1388 0.1129 0.2648 1
O O20 4 0.1890 0.6168 0.8537 1
O O21 4 0.2369 0.1073 0.5570 1
O O22 4 0.3408 0.1890 0.8248 1
O O23 4 0.3722 0.7366 0.8439 1
O O24 4 0.3812 0.6022 0.6561 1
O O25 4 0.3867 0.5023 0.2218 1
O O26 4 0.4270 0.6145 0.1225 1
O O27 4 0.4397 0.7370 0.6216 1
] | 1.673 | 0.442 | 0.4165 | 0.2725 |
MP | Hg(BiS2)2 | data_[Hg4Bi8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5135]
_cell_length_b [4.1049]
_cell_length_c [14.2817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg(BiS2)2]
_chemical_formula_sum '[Hg4 Bi8 S16]'
_cell_volume [745.8421]
_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 2 0.0000 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.1516 0.5000 0.8639 1
Bi Bi3 4 0.2235 0.0000 0.3686 1
S S4 4 0.0009 0.0000 0.8319 1
S S5 4 0.1286 0.5000 0.4276 1
S S6 4 0.1561 0.0000 0.6704 1
S S7 4 0.1920 0.5000 0.0637 1
] | 1.186 | 0.0 | 0.3468 | 0.0 |
MP | Na2In2P4H6O17 | data_[Na4In4P8H12O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3690]
_cell_length_b [9.4186]
_cell_length_c [9.6038]
_cell_angle_alpha [60.9086]
_cell_angle_beta [89.9941]
_cell_angle_gamma [80.8006]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2In2P4H6O17]
_chemical_formula_sum '[Na4 In4 P8 H12 O34]'
_cell_volume [728.0631]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2510 0.1103 0.8010 1
Na Na1 2 0.3063 0.5202 0.7021 1
In In2 2 0.1329 0.2476 0.2901 1
In In3 2 0.3684 0.7394 0.2186 1
P P4 2 0.1109 0.8374 0.4182 1
P P5 2 0.1386 0.6611 0.0056 1
P P6 2 0.4048 0.1518 0.0844 1
P P7 2 0.4208 0.3064 0.4520 1
H H8 2 0.0100 0.9599 0.7992 1
H H9 2 0.0425 0.4089 0.7561 1
H H10 2 0.0904 0.3995 0.6031 1
H H11 2 0.2924 0.4590 0.0106 1
H H12 2 0.3687 0.8791 0.4951 1
H H13 2 0.4416 0.8764 0.7301 1
O O14 2 0.0097 0.7703 0.8778 1
O O15 2 0.0145 0.0816 0.7247 1
O O16 2 0.0470 0.7390 0.5768 1
O O17 2 0.0895 0.5218 0.1568 1
O O18 2 0.1268 0.3735 0.7087 1
O O19 2 0.1842 0.9766 0.4112 1
O O20 2 0.2086 0.7804 0.0376 1
O O21 2 0.2249 0.7094 0.4015 1
O O22 2 0.2504 0.5775 0.9285 1
O O23 2 0.2791 0.2396 0.4659 1
O O24 2 0.3098 0.2613 0.1398 1
O O25 2 0.3366 0.0130 0.0873 1
O O26 2 0.4194 0.4752 0.3034 1
O O27 2 0.4440 0.2664 0.9153 1
O O28 2 0.4506 0.9324 0.7938 1
O O29 2 0.4512 0.8118 0.5790 1
O O30 2 0.4574 0.2994 0.6109 1
] | 3.809 | 0.005 | 0.6058 | 0.0088 |
MP | Li3Cr(PO4)2 | data_[Li6Cr2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9079]
_cell_length_b [8.7277]
_cell_length_c [7.8121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Cr(PO4)2]
_chemical_formula_sum '[Li6 Cr2 P4 O16]'
_cell_volume [276.3216]
_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 0.3236 0.1402 0.3074 1
Li Li1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.5000 0.0000 0.0000 1
P P3 4 0.1948 0.6811 0.7230 1
O O4 4 0.1469 0.1346 0.9755 1
O O5 4 0.1830 0.6409 0.2515 1
O O6 4 0.2575 0.5972 0.9119 1
O O7 4 0.4753 0.6434 0.6908 1
] | 2.807 | 0.029 | 0.5325 | 0.0354 |
MP | LiBiB2O5 | data_[Li2Bi2B4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3562]
_cell_length_b [4.3929]
_cell_length_c [7.5796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiBiB2O5]
_chemical_formula_sum '[Li2 Bi2 B4 O10]'
_cell_volume [177.5167]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1608 0.8279 0.1101 1
Bi Bi1 2 0.1237 0.8561 0.7063 1
B B2 2 0.3881 0.2954 0.9351 1
B B3 2 0.4347 0.8344 0.4086 1
O O4 2 0.1500 0.1703 0.9633 1
O O5 2 0.1557 0.7951 0.3688 1
O O6 2 0.4012 0.6305 0.9609 1
O O7 2 0.4133 0.2272 0.7360 1
O O8 2 0.4827 0.1694 0.4273 1
] | 3.326 | 0.109 | 0.5729 | 0.0992 |
MP | Mn2FeSbO6 | data_[Mn4Fe2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3179]
_cell_length_b [5.4663]
_cell_length_c [9.3679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2FeSbO6]
_chemical_formula_sum '[Mn4 Fe2 Sb2 O12]'
_cell_volume [225.1273]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2640 0.5496 0.7530 1
Fe Fe1 2 0.5000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1275 0.5556 0.2460 1
O O4 4 0.2517 0.1942 0.0662 1
O O5 4 0.3703 0.6905 0.0590 1
] | 1.299 | 0.039 | 0.3646 | 0.0447 |
MP | Th3Sb4 | data_[Th12Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.4522]
_cell_length_b [9.4522]
_cell_length_c [9.4522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Th3Sb4]
_chemical_formula_sum '[Th12 Sb16]'
_cell_volume [844.4955]
_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
[
Th Th0 12 0.0000 0.2500 0.3750 1
Sb Sb1 16 0.0799 0.0799 0.0799 1
] | 0.038 | 0.0 | 0.0304 | 0.0 |
MP | KCaCoC6(S3O5)2 | data_[K4Ca4Co4C24S24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.7430]
_cell_length_b [12.1108]
_cell_length_c [13.6692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KCaCoC6(S3O5)2]
_chemical_formula_sum '[K4 Ca4 Co4 C24 S24 O40]'
_cell_volume [1943.9810]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1886 0.6525 0.9694 1
Ca Ca1 4 0.1610 0.5217 0.7128 1
Co Co2 4 0.1845 0.9596 0.2205 1
C C3 4 0.0617 0.5042 0.1935 1
C C4 4 0.0807 0.4287 0.2811 1
C C5 4 0.1719 0.8090 0.7306 1
C C6 4 0.1895 0.2635 0.6743 1
C C7 4 0.2267 0.2769 0.7813 1
C C8 4 0.2472 0.8652 0.6767 1
S S9 4 0.0342 0.8703 0.1639 1
S S10 4 0.0732 0.0481 0.3306 1
S S11 4 0.1307 0.9482 0.7732 1
S S12 4 0.1560 0.0901 0.1009 1
S S13 4 0.2133 0.1414 0.6149 1
S S14 4 0.2162 0.8348 0.3396 1
O O15 4 0.0160 0.5747 0.5789 1
O O16 4 0.0215 0.9857 0.7231 1
O O17 4 0.0242 0.3260 0.9627 1
O O18 4 0.0654 0.3162 0.0455 1
O O19 4 0.1018 0.5574 0.5243 1
O O20 4 0.1290 0.7154 0.7495 1
O O21 4 0.1441 0.3450 0.6328 1
O O22 4 0.1481 0.5303 0.1435 1
O O23 4 0.1817 0.4092 0.3072 1
O O24 4 0.2129 0.3699 0.8196 1
] | 0.006 | 0.998 | 0.007 | 0.4536 |
MP | SmGaO3 | data_[Sm1Ga1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8621]
_cell_length_b [3.8621]
_cell_length_c [3.8621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SmGaO3]
_chemical_formula_sum '[Sm1 Ga1 O3]'
_cell_volume [57.6080]
_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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 2.872 | 0.21 | 0.5379 | 0.1617 |
MP | NaZn(HO)3 | data_[Na8Zn8H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2bc]
_cell_length_a [10.9410]
_cell_length_b [10.9410]
_cell_length_c [5.4208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [106]
_chemical_formula_structural [NaZn(HO)3]
_chemical_formula_sum '[Na8 Zn8 H24 O24]'
_cell_volume [648.8948]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0915 0.8740 0.9651 1
Zn Zn1 8 0.0542 0.6965 0.4828 1
H H2 8 0.0117 0.3666 0.9029 1
H H3 8 0.1345 0.1895 0.9394 1
H H4 8 0.1406 0.3235 0.2465 1
O O5 8 0.0695 0.6633 0.8488 1
O O6 8 0.0998 0.8699 0.4282 1
O O7 8 0.1235 0.3132 0.4244 1
] | 3.2 | 0.002 | 0.5636 | 0.0042 |
MP | Cs2Cd3Te4 | data_[Cs8Cd12Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.8890]
_cell_length_b [13.4341]
_cell_length_c [15.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2Cd3Te4]
_chemical_formula_sum '[Cs8 Cd12 Te16]'
_cell_volume [1460.8995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2315 0.3773 0.5000 1
Cd Cd1 8 0.0000 0.2720 0.2500 1
Cd Cd2 4 0.0000 0.0000 0.2500 1
Te Te3 16 0.2241 0.1313 0.3576 1
] | 1.559 | 0.0 | 0.4016 | 0.0 |
MP | V6O13 | data_[V12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.2529]
_cell_length_b [3.7529]
_cell_length_c [12.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V6O13]
_chemical_formula_sum '[V12 O26]'
_cell_volume [461.9926]
_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 0.0002 0.2319 0.1447 1
V V1 2 0.3603 0.2513 0.9180 1
V V2 2 0.3634 0.2480 0.2195 1
V V3 2 0.6293 0.2517 0.7895 1
V V4 2 0.6316 0.2477 0.0907 1
V V5 2 0.9928 0.2934 0.8484 1
O O6 2 0.1934 0.2545 0.8893 1
O O7 2 0.1955 0.2418 0.1813 1
O O8 2 0.3813 0.2486 0.3854 1
O O9 2 0.4044 0.2494 0.0644 1
O O10 2 0.4090 0.2517 0.7596 1
O O11 2 0.5842 0.2482 0.2498 1
O O12 2 0.5871 0.2501 0.9442 1
O O13 2 0.6094 0.2523 0.6235 1
O O14 2 0.7976 0.2432 0.1177 1
O O15 2 0.7981 0.2566 0.8261 1
O O16 2 0.9956 0.2501 0.0034 1
O O17 2 0.9958 0.2396 0.3246 1
O O18 2 0.9959 0.2583 0.6863 1
] | 0.033 | 0.045 | 0.0272 | 0.0501 |
MP | K2Na4Co2O5 | data_[K4Na8Co4O10]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.3845]
_cell_length_b [6.3845]
_cell_length_c [10.4830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [K2Na4Co2O5]
_chemical_formula_sum '[K4 Na8 Co4 O10]'
_cell_volume [427.3083]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1961 0.8039 0.5000 1
Na Na1 4 0.0000 0.0000 0.2204 1
Na Na2 4 0.0000 0.5000 0.2500 1
Co Co3 4 0.2137 0.7863 0.0000 1
O O4 8 0.2133 0.2133 0.3385 1
O O5 2 0.0000 0.0000 0.0000 1
] | 0.239 | 0.332 | 0.1231 | 0.2241 |
MP | Bi4(B2O5)3 | data_[Bi16B24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0154]
_cell_length_b [4.5516]
_cell_length_c [19.5540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi4(B2O5)3]
_chemical_formula_sum '[Bi16 B24 O60]'
_cell_volume [1059.6622]
_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
[
Bi Bi0 8 0.1305 0.1875 0.5949 1
Bi Bi1 8 0.1442 0.2017 0.8000 1
B B2 8 0.0644 0.2734 0.1952 1
B B3 8 0.1002 0.2933 0.4120 1
B B4 8 0.1702 0.2044 0.9722 1
O O5 8 0.0105 0.1866 0.1253 1
O O6 8 0.0725 0.4111 0.6988 1
O O7 8 0.0880 0.3979 0.9346 1
O O8 8 0.1293 0.0983 0.4718 1
O O9 8 0.1744 0.1168 0.2061 1
O O10 8 0.1824 0.2778 0.3620 1
O O11 8 0.2100 0.2770 0.0481 1
O O12 4 0.0000 0.1453 0.2500 1
] | 3.431 | 0.008 | 0.5804 | 0.0128 |
MP | Mg149Pt | data_[Mg149Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9337]
_cell_length_b [15.9337]
_cell_length_c [15.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Pt]
_chemical_formula_sum '[Mg149 Pt1]'
_cell_volume [3439.6477]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0002 0.3996 0.3327 1
Mg Mg1 12 0.0004 0.1991 0.3317 1
Mg Mg2 12 0.0658 0.3306 0.1654 1
Mg Mg3 12 0.4672 0.1336 0.1666 1
Mg Mg4 6 0.0636 0.1271 0.1584 1
Mg Mg5 6 0.0664 0.3328 0.5000 1
Mg Mg6 6 0.0666 0.5333 0.1661 1
Mg Mg7 6 0.1917 0.0020 0.0000 1
Mg Mg8 6 0.1999 0.3997 0.3328 1
Mg Mg9 6 0.2000 0.6000 0.3331 1
Mg Mg10 6 0.2662 0.5324 0.1661 1
Mg Mg11 6 0.2685 0.1343 0.1675 1
Mg Mg12 6 0.3984 0.0002 0.0000 1
Mg Mg13 6 0.3998 0.1999 0.3336 1
Mg Mg14 6 0.4667 0.1332 0.5000 1
Mg Mg15 6 0.5999 0.1998 0.3334 1
Mg Mg16 3 0.0665 0.5333 0.5000 1
Mg Mg17 3 0.0665 0.1330 0.5000 1
Mg Mg18 3 0.1983 0.3965 0.0000 1
Mg Mg19 3 0.1996 0.5998 0.0000 1
Mg Mg20 3 0.2662 0.1331 0.5000 1
Mg Mg21 3 0.2665 0.5330 0.5000 1
Mg Mg22 3 0.3977 0.1989 0.0000 1
Mg Mg23 3 0.5998 0.1996 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3310 1
Mg Mg25 2 0.6667 0.3333 0.1667 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Pt Pt27 1 0.0000 0.0000 0.0000 1
] | 0.017 | 0.008 | 0.0161 | 0.0128 |
MP | Rb2CoCl4 | data_[Rb8Co4Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.3806]
_cell_length_b [12.9329]
_cell_length_c [7.3871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Rb2CoCl4]
_chemical_formula_sum '[Rb8 Co4 Cl16]'
_cell_volume [896.1879]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0111 0.6784 0.7505 1
Rb Rb1 4 0.1304 0.9091 0.2516 1
Co Co2 4 0.2235 0.5783 0.2510 1
Cl Cl3 4 0.0160 0.4193 0.7564 1
Cl Cl4 4 0.1774 0.9184 0.7553 1
Cl Cl5 4 0.1873 0.1544 0.5010 1
Cl Cl6 4 0.1929 0.1648 0.9932 1
] | 0.729 | 0.001 | 0.2607 | 0.0024 |
MP | SrHClO | data_[Sr2H2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [P6_3mc]
_cell_length_a [4.1826]
_cell_length_b [4.1826]
_cell_length_c [10.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [SrHClO]
_chemical_formula_sum '[Sr2 H2 Cl2 O2]'
_cell_volume [152.7096]
_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 0.3333 0.6667 0.6972 1
H H1 2 0.0000 0.0000 0.3603 1
Cl Cl2 2 0.3333 0.6667 0.0106 1
O O3 2 0.0000 0.0000 0.2634 1
] | 4.98 | 0.0 | 0.6721 | 0.0 |
MP | Tb3Al5O12 | data_[Tb24Al40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.1428]
_cell_length_b [12.1428]
_cell_length_c [12.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Tb3Al5O12]
_chemical_formula_sum '[Tb24 Al40 O96]'
_cell_volume [1790.4434]
_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
[
Tb Tb0 24 0.0000 0.2500 0.1250 1
Al Al1 24 0.0000 0.2500 0.3750 1
Al Al2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0307 0.0501 0.6489 1
] | 4.56 | 0.0 | 0.6501 | 0.0 |
MP | Gd2S3O20 | data_[Gd8S12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.4824]
_cell_length_b [6.1109]
_cell_length_c [18.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd2S3O20]
_chemical_formula_sum '[Gd8 S12 O80]'
_cell_volume [1925.7579]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1568 0.0001 0.3853 1
S S1 8 0.2290 0.9971 0.0966 1
S S2 4 0.0000 0.2963 0.7500 1
O O3 8 0.0082 0.4222 0.6862 1
O O4 8 0.0098 0.1005 0.5736 1
O O5 8 0.0152 0.0618 0.4026 1
O O6 8 0.0687 0.1363 0.7832 1
O O7 8 0.1313 0.5000 0.0988 1
O O8 8 0.1777 0.0475 0.5127 1
O O9 8 0.1791 0.4988 0.1664 1
O O10 8 0.1864 0.0141 0.1478 1
O O11 8 0.2113 0.3165 0.3788 1
O O12 8 0.2274 0.2957 0.9056 1
] | 1.085 | 0.166 | 0.3299 | 0.136 |
MP | Cr2PBrO4 | data_[Cr8P4Br4O16]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5097]
_cell_length_b [11.8616]
_cell_length_c [6.3371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr2PBrO4]
_chemical_formula_sum '[Cr8 P4 Br4 O16]'
_cell_volume [489.2929]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0322 0.1051 0.6521 1
Cr Cr1 4 0.3576 0.6133 0.4943 1
P P2 4 0.1426 0.1271 0.1343 1
Br Br3 4 0.3719 0.6662 0.9899 1
O O4 4 0.0408 0.6168 0.5290 1
O O5 4 0.0821 0.0606 0.3378 1
O O6 4 0.1903 0.2490 0.1821 1
O O7 4 0.3331 0.0656 0.0324 1
] | 2.265 | 0.0 | 0.483 | 0.0 |
MP | Cs2RbCeCl6 | data_[Cs8Rb4Ce4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7917]
_cell_length_b [11.7917]
_cell_length_c [11.7917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbCeCl6]
_chemical_formula_sum '[Cs8 Rb4 Ce4 Cl24]'
_cell_volume [1639.5874]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Ce Ce2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2332 1
] | 4.12 | 0.0 | 0.625 | 0.0 |
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