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 | CO2 | data_[C24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.2384]
_cell_length_b [10.2384]
_cell_length_c [12.6223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CO2]
_chemical_formula_sum '[C24 O48]'
_cell_volume [1145.8702]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 18 0.0000 0.2502 0.7500 1
C C1 6 0.0000 0.0000 0.0000 1
O O2 36 0.0221 0.4773 0.3800 1
O O3 12 0.0000 0.0000 0.4069 1
] | 6.497 | 0.007 | 0.7393 | 0.0115 |
MP | Na7V(W3O19)2 | data_[Na7V1W6O38]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9993]
_cell_length_b [10.8366]
_cell_length_c [10.9662]
_cell_angle_alpha [62.9361]
_cell_angle_beta [75.9570]
_cell_angle_gamma [87.8035]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7V(W3O19)2]
_chemical_formula_sum '[Na7 V1 W6 O38]'
_cell_volume [818.3481]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0119 0.0595 0.2925 1
Na Na1 1 0.4144 0.6187 0.0547 1
Na Na2 1 0.5589 0.0718 0.9694 1
Na Na3 1 0.5742 0.1962 0.1830 1
Na Na4 1 0.7789 0.3960 0.6377 1
Na Na5 1 0.9214 0.8269 0.8219 1
Na Na6 1 0.9726 0.6925 0.3142 1
V V7 1 0.2666 0.4841 0.5585 1
W W8 1 0.0416 0.2184 0.8542 1
W W9 1 0.3299 0.4072 0.8794 1
W W10 1 0.3910 0.1579 0.6603 1
W W11 1 0.5088 0.7328 0.2872 1
W W12 1 0.5584 0.6704 0.5940 1
W W13 1 0.6317 0.4155 0.3775 1
O O14 1 0.0333 0.0673 0.0249 1
O O15 1 0.0605 0.4070 0.6462 1
O O16 1 0.0720 0.2949 0.2829 1
O O17 1 0.0831 0.3502 0.9210 1
O O18 1 0.1342 0.1259 0.7401 1
O O19 1 0.1428 0.9021 0.2235 1
O O20 1 0.1677 0.7785 0.0241 1
O O21 1 0.1817 0.8227 0.8964 1
O O22 1 0.2332 0.2844 0.2858 1
O O23 1 0.2513 0.6267 0.4014 1
O O24 1 0.2839 0.1589 0.3369 1
O O25 1 0.2878 0.5223 0.9565 1
O O26 1 0.2997 0.5675 0.6696 1
O O27 1 0.3188 0.2972 0.7569 1
O O28 1 0.3572 0.3580 0.4881 1
O O29 1 0.3886 0.0698 0.5583 1
O O30 1 0.4074 0.2600 0.0108 1
O O31 1 0.4106 0.8569 0.1534 1
O O32 1 0.4654 0.0332 0.8080 1
O O33 1 0.4818 0.8017 0.4244 1
O O34 1 0.5215 0.7772 0.6843 1
O O35 1 0.5407 0.5533 0.4760 1
O O36 1 0.5435 0.5819 0.2330 1
O O37 1 0.5646 0.4898 0.7565 1
O O38 1 0.6139 0.7819 0.8422 1
O O39 1 0.6241 0.2648 0.5662 1
O O40 1 0.6569 0.3205 0.2781 1
O O41 1 0.7355 0.4983 0.9763 1
O O42 1 0.7382 0.8007 0.2067 1
O O43 1 0.7473 0.0097 0.5021 1
O O44 1 0.7789 0.9090 0.9803 1
O O45 1 0.7867 0.6873 0.5213 1
O O46 1 0.7929 0.0314 0.1877 1
O O47 1 0.8163 0.2243 0.8570 1
O O48 1 0.8316 0.9643 0.5964 1
O O49 1 0.8449 0.4843 0.3500 1
O O50 1 0.8596 0.5636 0.9746 1
O O51 1 0.9783 0.9092 0.5688 1
] | 0.299 | 0.644 | 0.1444 | 0.3481 |
MP | C2S2NCl3 | data_[C8S8N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.0899]
_cell_length_b [10.4316]
_cell_length_c [11.7639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [C2S2NCl3]
_chemical_formula_sum '[C8 S8 N4 Cl12]'
_cell_volume [747.3356]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.1625 0.5779 0.1103 1
C C1 4 0.2030 0.5065 0.6747 1
S S2 4 0.0407 0.8755 0.4352 1
S S3 4 0.2209 0.3368 0.1696 1
N N4 4 0.0063 0.0286 0.4444 1
Cl Cl5 4 0.0229 0.9621 0.7525 1
Cl Cl6 4 0.0383 0.1019 0.0987 1
Cl Cl7 4 0.2167 0.7386 0.1012 1
] | 1.273 | 0.212 | 0.3606 | 0.1628 |
MP | NbH12C4NO13 | data_[Nb2H24C8N2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
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 [P2_1/m]
_cell_length_a [6.9728]
_cell_length_b [13.6434]
_cell_length_c [8.8803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbH12C4NO13]
_chemical_formula_sum '[Nb2 H24 C8 N2 O26]'
_cell_volume [792.4104]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.3276 0.2500 0.1706 1
H H1 4 0.1991 0.6935 0.6155 1
H H2 4 0.3407 0.0769 0.0634 1
H H3 4 0.3732 0.6250 0.3698 1
H H4 4 0.3881 0.5776 0.5972 1
H H5 4 0.4123 0.7224 0.1767 1
H H6 2 0.0740 0.7500 0.9406 1
H H7 2 0.4610 0.7500 0.5912 1
C C8 4 0.2119 0.0089 0.4110 1
C C9 4 0.3025 0.5559 0.3088 1
N N10 2 0.0285 0.7500 0.3493 1
O O11 4 0.0785 0.0691 0.3502 1
O O12 4 0.2930 0.5111 0.5662 1
O O13 4 0.2990 0.5360 0.1740 1
O O14 4 0.3425 0.1458 0.0307 1
O O15 4 0.4952 0.6652 0.6401 1
O O16 2 0.0498 0.2500 0.1550 1
O O17 2 0.1036 0.7500 0.5885 1
O O18 2 0.1444 0.2500 0.7058 1
] | 0.032 | 0.438 | 0.0266 | 0.2708 |
MP | CsBeAsO4 | data_[Cs4Be4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.5520]
_cell_length_b [8.9836]
_cell_length_c [5.2342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsBeAsO4]
_chemical_formula_sum '[Cs4 Be4 As4 O16]'
_cell_volume [449.1568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0070 0.1818 0.4987 1
Be Be1 4 0.1692 0.4037 0.9984 1
As As2 4 0.1738 0.5856 0.5001 1
O O3 4 0.0003 0.3723 0.0167 1
O O4 4 0.2214 0.4450 0.7069 1
O O5 4 0.2230 0.5362 0.1955 1
O O6 4 0.2393 0.2436 0.0897 1
] | 3.881 | 0.0 | 0.6103 | 0.0 |
MP | UO3 | data_[U16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.9787]
_cell_length_b [6.9787]
_cell_length_c [20.2062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [UO3]
_chemical_formula_sum '[U16 O48]'
_cell_volume [984.0741]
_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
[
U U0 8 0.0000 0.0000 0.1890 1
U U1 8 0.0000 0.2500 0.6250 1
O O2 16 0.0000 0.1927 0.3908 1
O O3 16 0.0000 0.1993 0.7177 1
O O4 16 0.0000 0.2402 0.0586 1
] | 1.885 | 0.082 | 0.4421 | 0.0798 |
MP | Ba2Sc2O5 | data_[Ba8Sc8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9914]
_cell_length_b [16.5316]
_cell_length_c [6.1343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2Sc2O5]
_chemical_formula_sum '[Ba8 Sc8 O20]'
_cell_volume [607.5795]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0046 0.6090 0.5158 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Sc Sc2 4 0.0367 0.7500 0.0706 1
O O3 8 0.0071 0.1379 0.0461 1
O O4 8 0.2482 0.5068 0.2523 1
O O5 4 0.1411 0.2500 0.6540 1
] | 3.022 | 0.017 | 0.55 | 0.0232 |
MP | CsK2TlF6 | data_[Cs4K8Tl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.9225]
_cell_length_b [9.9225]
_cell_length_c [9.9225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2TlF6]
_chemical_formula_sum '[Cs4 K8 Tl4 F24]'
_cell_volume [976.9197]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
K K1 8 0.2500 0.2500 0.2500 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2211 1
] | 3.584 | 0.134 | 0.5909 | 0.1159 |
MP | LiCrPO4 | data_[Li4Cr4P4O16]
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]
_cell_length_a [4.8028]
_cell_length_b [10.3020]
_cell_length_c [6.3632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li4 Cr4 P4 O16]'
_cell_volume [314.8414]
_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 2 0.2122 0.2179 0.2242 1
Li Li1 2 0.2763 0.1918 0.7179 1
Cr Cr2 2 0.1956 0.4867 0.0045 1
Cr Cr3 2 0.2972 0.9206 0.4924 1
P P4 2 0.1565 0.6102 0.5181 1
P P5 2 0.3538 0.7945 0.0172 1
O O6 2 0.0099 0.5349 0.3337 1
O O7 2 0.0281 0.5562 0.7250 1
O O8 2 0.0339 0.8101 0.0058 1
O O9 2 0.0546 0.7539 0.5031 1
O O10 2 0.4493 0.6496 0.0195 1
O O11 2 0.4768 0.5983 0.5093 1
O O12 2 0.4845 0.8544 0.2206 1
O O13 2 0.4996 0.8620 0.8267 1
] | 2.488 | 0.006 | 0.5045 | 0.0101 |
MP | Li3BO3 | data_[Li12B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.3151]
_cell_length_b [9.2647]
_cell_length_c [8.3956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3BO3]
_chemical_formula_sum '[Li12 B4 O12]'
_cell_volume [252.8588]
_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 0.0941 0.0740 0.1335 1
Li Li1 4 0.2748 0.5228 0.1126 1
Li Li2 4 0.4919 0.7323 0.5186 1
B B3 4 0.1982 0.6857 0.7542 1
O O4 4 0.0284 0.6376 0.5993 1
O O5 4 0.2294 0.5932 0.8872 1
O O6 4 0.3602 0.6744 0.2787 1
] | 5.147 | 0.0 | 0.6804 | 0.0 |
MP | Li3Nb2Fe3O10 | data_[Li3Nb2Fe3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2606]
_cell_length_b [5.3597]
_cell_length_c [8.0662]
_cell_angle_alpha [100.4719]
_cell_angle_beta [108.1957]
_cell_angle_gamma [101.7360]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Nb2Fe3O10]
_chemical_formula_sum '[Li3 Nb2 Fe3 O10]'
_cell_volume [204.0524]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3305 0.3988 0.7632 1
Li Li1 1 0.6716 0.6128 0.2165 1
Li Li2 1 0.8757 0.3182 0.4168 1
Nb Nb3 1 0.2567 0.9143 0.3113 1
Nb Nb4 1 0.7354 0.0545 0.6882 1
Fe Fe5 1 0.1077 0.3166 0.1044 1
Fe Fe6 1 0.5007 0.0020 0.0004 1
Fe Fe7 1 0.9050 0.6636 0.8818 1
O O8 1 0.0677 0.5703 0.3137 1
O O9 1 0.1019 0.0416 0.8609 1
O O10 1 0.3106 0.6892 0.0738 1
O O11 1 0.3413 0.1220 0.5499 1
O O12 1 0.4807 0.2123 0.2265 1
O O13 1 0.5438 0.7816 0.7880 1
O O14 1 0.6608 0.8649 0.4474 1
O O15 1 0.6871 0.3049 0.9217 1
O O16 1 0.9049 0.9620 0.1581 1
O O17 1 0.9267 0.3963 0.6756 1
] | 1.626 | 0.053 | 0.4105 | 0.0569 |
MP | LiTiAu2 | data_[Li2Ti2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2861]
_cell_length_b [10.7274]
_cell_length_c [15.2073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiTiAu2]
_chemical_formula_sum '[Li2 Ti2 Au4]'
_cell_volume [1678.0243]
_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
Ti Ti1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2476 0.0000 0.0000 1
] | 0.251 | 1.781 | 0.1275 | 0.62 |
MP | MgSiO3 | data_[Mg8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.4067]
_cell_length_b [8.8964]
_cell_length_c [5.2287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg8 Si8 O24]'
_cell_volume [436.5316]
_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
[
Mg Mg0 2 0.0000 0.2378 0.2500 1
Mg Mg1 2 0.0000 0.4010 0.7500 1
Mg Mg2 2 0.5000 0.0990 0.2500 1
Mg Mg3 2 0.5000 0.2653 0.7500 1
Si Si4 4 0.2089 0.0897 0.5604 1
Si Si5 4 0.2946 0.4101 0.1359 1
O O6 4 0.1203 0.4080 0.1034 1
O O7 4 0.1205 0.2416 0.5886 1
O O8 4 0.1539 0.0414 0.2585 1
O O9 4 0.3492 0.4529 0.4408 1
O O10 4 0.3778 0.2607 0.0528 1
O O11 4 0.3831 0.0921 0.5755 1
] | 4.5 | 0.022 | 0.6469 | 0.0285 |
MP | ScCuAu2 | data_[Sc2Cu2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0074]
_cell_length_b [11.3611]
_cell_length_c [16.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScCuAu2]
_chemical_formula_sum '[Sc2 Cu2 Au4]'
_cell_volume [1824.4606]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2470 0.5000 0.5000 1
] | 0.032 | 1.985 | 0.0266 | 0.6541 |
MP | CaTi4(PO4)6 | data_[Ca3Ti12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5618]
_cell_length_b [8.5618]
_cell_length_c [22.1009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaTi4(PO4)6]
_chemical_formula_sum '[Ca3 Ti12 P18 O72]'
_cell_volume [1403.0389]
_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
Ti Ti1 6 0.0000 0.0000 0.1484 1
Ti Ti2 6 0.0000 0.0000 0.3600 1
P P3 18 0.0054 0.7177 0.7477 1
O O4 18 0.0033 0.1887 0.1933 1
O O5 18 0.0036 0.1791 0.9139 1
O O6 18 0.0526 0.8444 0.6932 1
O O7 18 0.0541 0.8441 0.4073 1
] | 2.711 | 0.0 | 0.5244 | 0.0 |
MP | Na6Ti2O7 | data_[Na36Ti12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6903]
_cell_length_b [10.0051]
_cell_length_c [11.1793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na6Ti2O7]
_chemical_formula_sum '[Na36 Ti12 O42]'
_cell_volume [1469.7796]
_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
[
Na Na0 8 0.0320 0.1616 0.3818 1
Na Na1 8 0.0851 0.3363 0.1205 1
Na Na2 8 0.1806 0.1559 0.8840 1
Na Na3 8 0.2178 0.3463 0.6203 1
Na Na4 4 0.0404 0.5000 0.3782 1
Ti Ti5 4 0.1118 0.0000 0.1398 1
Ti Ti6 4 0.1449 0.5000 0.8709 1
Ti Ti7 4 0.2064 0.0000 0.6282 1
O O8 8 0.0935 0.3470 0.9174 1
O O9 8 0.1186 0.1458 0.2366 1
O O10 8 0.1251 0.1508 0.5885 1
O O11 4 0.1228 0.5000 0.7028 1
O O12 4 0.2006 0.5000 0.4613 1
O O13 4 0.2121 0.0000 0.0537 1
O O14 4 0.2264 0.5000 0.2031 1
O O15 2 0.0000 0.0000 0.0000 1
] | 2.597 | 0.079 | 0.5144 | 0.0775 |
MP | Na5Mn2P2(CO7)2 | data_[Na10Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [8.4686]
_cell_length_b [8.5109]
_cell_length_c [9.0579]
_cell_angle_alpha [90.2016]
_cell_angle_beta [90.6482]
_cell_angle_gamma [103.4184]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5Mn2P2(CO7)2]
_chemical_formula_sum '[Na10 Mn4 P4 C4 O28]'
_cell_volume [634.9780]
_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 0.1117 0.1209 0.7457 1
Na Na1 1 0.2402 0.9788 0.0839 1
Na Na2 1 0.2523 0.5126 0.9290 1
Na Na3 1 0.3783 0.3781 0.2588 1
Na Na4 1 0.3945 0.8856 0.7429 1
Na Na5 1 0.6228 0.1198 0.2490 1
Na Na6 1 0.6268 0.6349 0.7449 1
Na Na7 1 0.7568 0.4949 0.0850 1
Na Na8 1 0.8634 0.3546 0.7476 1
Na Na9 1 0.8811 0.8711 0.2546 1
Mn Mn10 1 0.0164 0.7634 0.6393 1
Mn Mn11 1 0.4756 0.7337 0.3537 1
Mn Mn12 1 0.5106 0.2643 0.6459 1
Mn Mn13 1 0.9886 0.2437 0.3523 1
P P14 1 0.2236 0.4768 0.5826 1
P P15 1 0.2747 0.0280 0.4157 1
P P16 1 0.7292 0.9745 0.5750 1
P P17 1 0.7730 0.5243 0.4230 1
C C18 1 0.0165 0.2638 0.0668 1
C C19 1 0.4894 0.2399 0.9408 1
C C20 1 0.5110 0.7564 0.0658 1
C C21 1 0.9861 0.7400 0.9281 1
O O22 1 0.0174 0.2678 0.9252 1
O O23 1 0.0755 0.3285 0.5553 1
O O24 1 0.0962 0.8439 0.8509 1
O O25 1 0.1266 0.3604 0.1455 1
O O26 1 0.1367 0.0752 0.3228 1
O O27 1 0.1622 0.6089 0.6729 1
O O28 1 0.2134 0.9590 0.5687 1
O O29 1 0.2975 0.5397 0.4352 1
O O30 1 0.3380 0.9048 0.3196 1
O O31 1 0.3466 0.4234 0.6885 1
O O32 1 0.3880 0.1379 0.8559 1
O O33 1 0.4062 0.6457 0.1394 1
O O34 1 0.4160 0.1806 0.4388 1
O O35 1 0.4774 0.2320 0.0825 1
O O36 1 0.5014 0.7522 0.9239 1
O O37 1 0.5790 0.8271 0.5516 1
O O38 1 0.6009 0.3513 0.8787 1
O O39 1 0.6137 0.8614 0.1427 1
O O40 1 0.6464 0.5817 0.3237 1
O O41 1 0.6755 0.1036 0.6692 1
O O42 1 0.7051 0.4596 0.5740 1
O O43 1 0.7940 0.0409 0.4232 1
O O44 1 0.8271 0.3934 0.3286 1
O O45 1 0.8625 0.9121 0.6638 1
O O46 1 0.8844 0.6306 0.8527 1
O O47 1 0.9027 0.1634 0.1399 1
O O48 1 0.9197 0.6733 0.4513 1
O O49 1 0.9873 0.7490 0.0682 1
] | 0.107 | 0.008 | 0.0678 | 0.0128 |
MP | Pr2InCuSe5 | data_[Pr8In4Cu4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1623]
_cell_length_b [4.1052]
_cell_length_c [17.5626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr2InCuSe5]
_chemical_formula_sum '[Pr8 In4 Cu4 Se20]'
_cell_volume [876.8727]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0205 0.2500 0.3209 1
Pr Pr1 4 0.1366 0.7500 0.9060 1
In In2 4 0.1923 0.7500 0.1390 1
Cu Cu3 4 0.0798 0.7500 0.5033 1
Se Se4 4 0.0154 0.2500 0.8062 1
Se Se5 4 0.1001 0.2500 0.5777 1
Se Se6 4 0.1081 0.2500 0.0362 1
Se Se7 4 0.1816 0.7500 0.3858 1
Se Se8 4 0.2391 0.7500 0.7307 1
] | 0.569 | 0.008 | 0.223 | 0.0128 |
MP | CaMg30SnO32 | data_[Ca1Mg30Sn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6377]
_cell_length_b [8.6377]
_cell_length_c [8.6330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg30SnO32]
_chemical_formula_sum '[Ca1 Mg30 Sn1 O32]'
_cell_volume [644.1012]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2527 0.2533 1
Mg Mg2 8 0.2458 0.5000 0.2546 1
Mg Mg3 4 0.2486 0.2486 0.0000 1
Mg Mg4 4 0.2499 0.2499 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Sn Sn9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2503 0.2503 0.2497 1
O O11 4 0.0000 0.2512 0.5000 1
O O12 4 0.0000 0.2598 0.0000 1
O O13 4 0.0000 0.5000 0.2556 1
O O14 4 0.2312 0.5000 0.0000 1
O O15 4 0.2471 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2627 1
O O17 2 0.5000 0.5000 0.2705 1
] | 1.885 | 0.068 | 0.4421 | 0.069 |
MP | Sr2ZrMnO6 | data_[Sr8Zr4Mn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0264]
_cell_length_b [8.0264]
_cell_length_c [8.0264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2ZrMnO6]
_chemical_formula_sum '[Sr8 Zr4 Mn4 O24]'
_cell_volume [517.0933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2602 1
] | 1.506 | 0.005 | 0.3945 | 0.0088 |
MP | Li4CrO5 | data_[Li16Cr4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0099]
_cell_length_b [8.8694]
_cell_length_c [8.9156]
_cell_angle_alpha [113.3553]
_cell_angle_beta [96.7459]
_cell_angle_gamma [96.4510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4CrO5]
_chemical_formula_sum '[Li16 Cr4 O20]'
_cell_volume [355.6572]
_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 2 0.0035 0.3960 0.5949 1
Li Li1 2 0.0232 0.8003 0.1976 1
Li Li2 2 0.2146 0.5498 0.9350 1
Li Li3 2 0.2543 0.9521 0.5382 1
Li Li4 2 0.2577 0.3571 0.1604 1
Li Li5 2 0.2844 0.1568 0.3566 1
Li Li6 2 0.4841 0.8955 0.0854 1
Li Li7 1 0.0000 0.0000 0.0000 1
Li Li8 1 0.5000 0.5000 0.5000 1
Cr Cr9 2 0.2125 0.7864 0.7535 1
Cr Cr10 2 0.4772 0.2990 0.7394 1
O O11 2 0.0863 0.3644 0.3572 1
O O12 2 0.1052 0.9687 0.7770 1
O O13 2 0.1297 0.7711 0.9434 1
O O14 2 0.1704 0.5950 0.1823 1
O O15 2 0.1782 0.1812 0.5853 1
O O16 2 0.3404 0.7276 0.5638 1
O O17 2 0.3679 0.3198 0.9179 1
O O18 2 0.3912 0.8968 0.3189 1
O O19 2 0.3981 0.4790 0.7145 1
O O20 2 0.4362 0.1431 0.1405 1
] | 1.387 | 0.051 | 0.3777 | 0.0552 |
MP | Sb2OsC4(OF3)4 | data_[Sb8Os4C16O16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [16.3417]
_cell_length_b [10.6761]
_cell_length_c [9.0027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sb2OsC4(OF3)4]
_chemical_formula_sum '[Sb8 Os4 C16 O16 F48]'
_cell_volume [1570.6600]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1066 0.8832 0.0177 1
Sb Sb1 4 0.1133 0.4112 0.7960 1
Os Os2 4 0.1664 0.8156 0.4334 1
C C3 4 0.0723 0.7640 0.5419 1
C C4 4 0.1568 0.9930 0.5053 1
C C5 4 0.1804 0.6433 0.3503 1
C C6 4 0.2339 0.7752 0.5984 1
O O7 4 0.0149 0.7329 0.6051 1
O O8 4 0.1556 0.0952 0.5419 1
O O9 4 0.1897 0.5449 0.3039 1
O O10 4 0.2244 0.2530 0.1976 1
F F11 4 0.0021 0.5682 0.3068 1
F F12 4 0.0192 0.0017 0.0261 1
F F13 4 0.0282 0.7534 0.0024 1
F F14 4 0.0944 0.8707 0.2448 1
F F15 4 0.1071 0.2345 0.8254 1
F F16 4 0.1186 0.3912 0.5871 1
F F17 4 0.1207 0.8992 0.8078 1
F F18 4 0.1296 0.4339 0.0043 1
F F19 4 0.1372 0.5845 0.7676 1
F F20 4 0.1821 0.0158 0.0536 1
F F21 4 0.1914 0.7622 0.0394 1
F F22 4 0.2383 0.3827 0.7940 1
] | 3.669 | 0.057 | 0.5966 | 0.0602 |
MP | LiGaGeO4 | data_[Li18Ga18Ge18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.1617]
_cell_length_b [14.1617]
_cell_length_c [9.4393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiGaGeO4]
_chemical_formula_sum '[Li18 Ga18 Ge18 O72]'
_cell_volume [1639.4535]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0206 0.2108 0.7461 1
Ga Ga1 18 0.0138 0.2100 0.4184 1
Ge Ge2 18 0.0224 0.2154 0.0820 1
O O3 18 0.0022 0.3276 0.0703 1
O O4 18 0.0780 0.2046 0.2439 1
O O5 18 0.0943 0.2200 0.5733 1
O O6 18 0.0951 0.2073 0.9305 1
] | 2.904 | 0.013 | 0.5405 | 0.0188 |
MP | TaAgF6 | data_[Ta2Ag2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [5.1183]
_cell_length_b [5.1183]
_cell_length_c [9.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [TaAgF6]
_chemical_formula_sum '[Ta2 Ag2 F12]'
_cell_volume [254.3157]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.5000 0.5000 0.2500 1
F F2 8 0.1902 0.1902 0.3606 1
F F3 4 0.2664 0.2664 0.0000 1
] | 3.555 | 0.0 | 0.589 | 0.0 |
MP | Na3WN3 | data_[Na24W8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.8793]
_cell_length_b [11.1008]
_cell_length_c [6.4431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na3WN3]
_chemical_formula_sum '[Na24 W8 N24]'
_cell_volume [882.6130]
_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 4 0.0103 0.2848 0.9714 1
Na Na1 4 0.1196 0.4850 0.4255 1
Na Na2 4 0.1349 0.0173 0.8731 1
Na Na3 4 0.2669 0.2623 0.9684 1
Na Na4 4 0.3758 0.0162 0.6929 1
Na Na5 4 0.3853 0.4661 0.3884 1
W W6 4 0.0010 0.2392 0.4917 1
W W7 4 0.2494 0.2417 0.4242 1
N N8 4 0.1496 0.2055 0.5496 1
N N9 4 0.2038 0.3716 0.2260 1
N N10 4 0.2530 0.1099 0.2556 1
N N11 4 0.3965 0.2752 0.6659 1
N N12 4 0.4651 0.3680 0.1643 1
N N13 4 0.4938 0.1074 0.0913 1
] | 1.846 | 0.0 | 0.4376 | 0.0 |
MP | Mn2BiPO6 | data_[Mn8Bi4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3274]
_cell_length_b [5.4410]
_cell_length_c [8.2216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2BiPO6]
_chemical_formula_sum '[Mn8 Bi4 P4 O24]'
_cell_volume [551.4580]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0987 0.7500 0.2935 1
Mn Mn1 4 0.1033 0.7500 0.6911 1
Bi Bi2 4 0.0931 0.2500 0.0132 1
P P3 4 0.1978 0.2500 0.4708 1
O O4 8 0.0064 0.5016 0.8335 1
O O5 8 0.1270 0.0128 0.4925 1
O O6 4 0.2085 0.7500 0.0947 1
O O7 4 0.2407 0.2500 0.2932 1
] | 1.998 | 0.0 | 0.4549 | 0.0 |
MP | Na4CaTa4TiO15 | data_[Na16Ca4Ta16Ti4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5045]
_cell_length_b [5.5775]
_cell_length_c [39.0711]
_cell_angle_alpha [90.1311]
_cell_angle_beta [90.0496]
_cell_angle_gamma [90.2026]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4CaTa4TiO15]
_chemical_formula_sum '[Na16 Ca4 Ta16 Ti4 O60]'
_cell_volume [1199.5237]
_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 1 0.0091 0.9788 0.6466 1
Na Na1 1 0.0097 0.9767 0.2474 1
Na Na2 1 0.0117 0.9750 0.0464 1
Na Na3 1 0.4826 0.4834 0.6468 1
Na Na4 1 0.4909 0.4822 0.2469 1
Na Na5 1 0.4912 0.4801 0.0462 1
Na Na6 1 0.4937 0.4708 0.8504 1
Na Na7 1 0.4941 0.4749 0.4494 1
Na Na8 1 0.5073 0.5188 0.5548 1
Na Na9 1 0.5081 0.5232 0.7477 1
Na Na10 1 0.5099 0.5275 0.1520 1
Na Na11 1 0.5142 0.5164 0.9547 1
Na Na12 1 0.9896 0.0236 0.7476 1
Na Na13 1 0.9908 0.0244 0.5546 1
Na Na14 1 0.9914 0.0319 0.3510 1
Na Na15 1 0.9960 0.0202 0.9550 1
Ca Ca16 1 0.0088 0.9569 0.8505 1
Ca Ca17 1 0.0110 0.9530 0.4488 1
Ca Ca18 1 0.5099 0.5384 0.3513 1
Ca Ca19 1 0.9908 0.0455 0.1521 1
Ta Ta20 1 0.0008 0.4942 0.7991 1
Ta Ta21 1 0.0027 0.4930 0.5011 1
Ta Ta22 1 0.0044 0.4944 0.9022 1
Ta Ta23 1 0.4916 0.0062 0.6008 1
Ta Ta24 1 0.4971 0.0082 0.1999 1
Ta Ta25 1 0.4982 0.0046 0.2993 1
Ta Ta26 1 0.4982 0.0026 0.0993 1
Ta Ta27 1 0.4987 0.0014 0.6994 1
Ta Ta28 1 0.5014 0.9979 0.7991 1
Ta Ta29 1 0.5022 0.9971 0.5010 1
Ta Ta30 1 0.5041 0.9980 0.9008 1
Ta Ta31 1 0.5059 0.0047 0.3999 1
Ta Ta32 1 0.5108 0.9949 1.0000 1
Ta Ta33 1 0.9945 0.5017 0.6978 1
Ta Ta34 1 0.9989 0.5062 0.0994 1
Ta Ta35 1 0.9990 0.5015 0.2988 1
Ti Ti36 1 0.0045 0.5179 0.1993 1
Ti Ti37 1 0.0086 0.4942 0.4005 1
Ti Ti38 1 0.0114 0.4914 0.0017 1
Ti Ti39 1 0.9879 0.5101 0.5995 1
O O40 1 0.0741 0.4820 0.1505 1
O O41 1 0.0748 0.4896 0.5488 1
O O42 1 0.0760 0.4912 0.9497 1
O O43 1 0.0767 0.4892 0.7507 1
O O44 1 0.0814 0.4850 0.3503 1
O O45 1 0.2104 0.2160 0.4081 1
O O46 1 0.2137 0.2170 0.8092 1
O O47 1 0.2153 0.2170 0.4901 1
O O48 1 0.2165 0.2149 0.2926 1
O O49 1 0.2167 0.2139 0.0941 1
O O50 1 0.2170 0.2198 0.8905 1
O O51 1 0.2224 0.2194 0.2062 1
O O52 1 0.2254 0.2245 0.6930 1
O O53 1 0.2286 0.2371 0.0072 1
O O54 1 0.2349 0.2322 0.6067 1
O O55 1 0.2619 0.7349 0.0071 1
O O56 1 0.2682 0.7296 0.6066 1
O O57 1 0.2723 0.7252 0.6929 1
O O58 1 0.2726 0.7227 0.4071 1
O O59 1 0.2741 0.7205 0.2072 1
O O60 1 0.2742 0.7291 0.4902 1
O O61 1 0.2749 0.7282 0.8091 1
O O62 1 0.2753 0.7300 0.8907 1
O O63 1 0.2828 0.7145 0.2935 1
O O64 1 0.2843 0.7152 0.0927 1
O O65 1 0.4168 0.9822 0.1499 1
O O66 1 0.4220 0.9817 0.3498 1
O O67 1 0.4220 0.9870 0.7507 1
O O68 1 0.4252 0.9915 0.9493 1
O O69 1 0.4272 0.9873 0.5491 1
O O70 1 0.5739 0.0114 0.0509 1
O O71 1 0.5773 0.0076 0.2506 1
O O72 1 0.5777 0.0064 0.6506 1
O O73 1 0.5841 0.0158 0.4496 1
O O74 1 0.5847 0.0170 0.8498 1
O O75 1 0.7118 0.2868 0.3912 1
O O76 1 0.7132 0.2809 0.3093 1
O O77 1 0.7148 0.2849 0.7925 1
O O78 1 0.7155 0.2851 0.5067 1
O O79 1 0.7176 0.2860 0.9072 1
O O80 1 0.7258 0.2711 0.1096 1
O O81 1 0.7273 0.2691 0.7085 1
O O82 1 0.7309 0.2653 0.1920 1
O O83 1 0.7320 0.2691 0.9934 1
O O84 1 0.7381 0.2640 0.5927 1
O O85 1 0.7655 0.7664 0.9933 1
O O86 1 0.7700 0.7689 0.7084 1
O O87 1 0.7718 0.7617 0.5926 1
O O88 1 0.7720 0.7710 0.3093 1
O O89 1 0.7739 0.7776 0.3925 1
O O90 1 0.7818 0.7737 0.1917 1
O O91 1 0.7840 0.7868 0.7936 1
O O92 1 0.7843 0.7859 0.5055 1
O O93 1 0.7858 0.7826 0.1096 1
O O94 1 0.7863 0.7885 0.9061 1
O O95 1 0.9246 0.5201 0.8499 1
O O96 1 0.9248 0.5092 0.0510 1
O O97 1 0.9250 0.5078 0.6499 1
O O98 1 0.9276 0.5107 0.2505 1
O O99 1 0.9282 0.5183 0.4488 1
] | 2.09 | 0.011 | 0.4649 | 0.0164 |
MP | Sr5Sb3 | data_[Sr20Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5168]
_cell_length_b [10.1037]
_cell_length_c [8.8233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr5Sb3]
_chemical_formula_sum '[Sr20 Sb12]'
_cell_volume [1204.9940]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0837 0.0394 0.6866 1
Sr Sr1 4 0.0037 0.2500 0.0356 1
Sr Sr2 4 0.2020 0.7500 0.3439 1
Sr Sr3 4 0.2244 0.2500 0.3185 1
Sb Sb4 8 0.1719 0.5100 0.0568 1
Sb Sb5 4 0.0136 0.7500 0.5763 1
] | 0.091 | 0.001 | 0.0599 | 0.0024 |
MP | Zr2Te4Cl2O11 | data_[Zr4Te8Cl4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [P-1]
_cell_length_a [7.9330]
_cell_length_b [9.7067]
_cell_length_c [10.5479]
_cell_angle_alpha [111.6498]
_cell_angle_beta [108.3146]
_cell_angle_gamma [97.7838]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr2Te4Cl2O11]
_chemical_formula_sum '[Zr4 Te8 Cl4 O22]'
_cell_volume [686.9904]
_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
[
Zr Zr0 2 0.1133 0.3888 0.3808 1
Zr Zr1 2 0.3755 0.1102 0.1087 1
Te Te2 2 0.0073 0.2615 0.0001 1
Te Te3 2 0.2105 0.0200 0.7355 1
Te Te4 2 0.2619 0.5101 0.7942 1
Te Te5 2 0.4759 0.7606 0.4692 1
Cl Cl6 2 0.1026 0.8805 0.3704 1
Cl Cl7 2 0.3663 0.6089 0.1071 1
O O8 2 0.0620 0.8245 0.6739 1
O O9 2 0.0726 0.6128 0.8312 1
O O10 2 0.1115 0.4953 0.6008 1
O O11 2 0.1736 0.1335 0.9185 1
O O12 2 0.1791 0.9164 0.0603 1
O O13 2 0.1807 0.2562 0.1763 1
O O14 2 0.2878 0.5836 0.4115 1
O O15 2 0.3275 0.3310 0.5116 1
O O16 2 0.4094 0.0056 0.8919 1
O O17 2 0.4472 0.6796 0.8400 1
O O18 2 0.4947 0.1421 0.3302 1
] | 3.164 | 0.0 | 0.5609 | 0.0 |
MP | RbMnCl3O2 | data_[Rb4Mn4Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [9.2917]
_cell_length_b [7.0503]
_cell_length_c [11.1348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [RbMnCl3O2]
_chemical_formula_sum '[Rb4 Mn4 Cl12 O8]'
_cell_volume [729.4385]
_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 0.2500 0.0000 0.1360 1
Mn Mn1 4 0.0000 0.4413 0.2500 1
Cl Cl2 8 0.0786 0.2276 0.3928 1
Cl Cl3 4 0.2500 0.5000 0.1520 1
O O4 8 0.0294 0.2792 0.8032 1
] | 0.484 | 0.529 | 0.2007 | 0.3069 |
MP | Ho2B3O8 | data_[Ho8B12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.8926]
_cell_length_b [4.3624]
_cell_length_c [8.8949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ho2B3O8]
_chemical_formula_sum '[Ho8 B12 O32]'
_cell_volume [500.2713]
_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
[
Ho Ho0 8 0.1390 0.0496 0.5379 1
B B1 8 0.1932 0.4787 0.8033 1
B B2 4 0.0000 0.4374 0.2500 1
O O3 8 0.0044 0.2223 0.3779 1
O O4 8 0.0940 0.3633 0.7400 1
O O5 8 0.1887 0.4630 0.9650 1
O O6 8 0.2157 0.2043 0.2468 1
] | 0.114 | 0.063 | 0.0711 | 0.0651 |
MP | ZnCdB2O5 | data_[Zn4Cd4B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.4776]
_cell_length_b [6.5027]
_cell_length_c [17.9493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZnCdB2O5]
_chemical_formula_sum '[Zn4 Cd4 B8 O20]'
_cell_volume [405.8985]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0162 0.6004 0.2078 1
Cd Cd1 4 0.1212 0.0181 0.9735 1
B B2 4 0.0161 0.1451 0.6149 1
B B3 4 0.1508 0.1989 0.1437 1
O O4 4 0.0185 0.8392 0.8511 1
O O5 4 0.0216 0.2965 0.2073 1
O O6 4 0.1085 0.6162 0.9558 1
O O7 4 0.1290 0.2804 0.0736 1
O O8 4 0.2056 0.9989 0.6583 1
] | 2.741 | 0.021 | 0.5269 | 0.0275 |
MP | KDy2F7 | data_[K8Dy16F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.4670]
_cell_length_b [8.0861]
_cell_length_c [12.0613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KDy2F7]
_chemical_formula_sum '[K8 Dy16 F56]'
_cell_volume [1151.9226]
_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 2 0.1185 0.0000 0.2649 1
K K1 2 0.1205 0.5000 0.5939 1
K K2 2 0.1436 0.0000 0.6327 1
K K3 2 0.1507 0.5000 0.9581 1
Dy Dy4 4 0.3812 0.2404 0.6115 1
Dy Dy5 4 0.3816 0.2627 0.9318 1
Dy Dy6 4 0.3845 0.2627 0.2939 1
Dy Dy7 2 0.1236 0.0000 0.9333 1
Dy Dy8 2 0.1413 0.5000 0.2903 1
F F9 4 0.0465 0.3323 0.1128 1
F F10 4 0.0539 0.3319 0.3506 1
F F11 4 0.2089 0.1723 0.8732 1
F F12 4 0.2207 0.1660 0.1116 1
F F13 4 0.2640 0.2657 0.3751 1
F F14 4 0.2805 0.2618 0.6966 1
F F15 4 0.3839 0.3209 0.1131 1
F F16 4 0.4829 0.2681 0.5278 1
F F17 4 0.4995 0.2613 0.8485 1
F F18 2 0.2696 0.5000 0.2299 1
F F19 2 0.2752 0.5000 0.5252 1
F F20 2 0.2762 0.0000 0.5361 1
F F21 2 0.2800 0.5000 0.8625 1
F F22 2 0.3760 0.0000 0.8815 1
F F23 2 0.3848 0.0000 0.3491 1
F F24 2 0.4855 0.0000 0.6830 1
F F25 2 0.4858 0.5000 0.7001 1
F F26 2 0.4869 0.5000 0.3612 1
F F27 2 0.4964 0.5000 0.9926 1
] | 6.769 | 0.0 | 0.7497 | 0.0 |
MP | NaPrS2 | data_[Na3Pr3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1663]
_cell_length_b [4.1663]
_cell_length_c [20.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaPrS2]
_chemical_formula_sum '[Na3 Pr3 S6]'
_cell_volume [301.8737]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1
Pr Pr1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2451 1
] | 2.181 | 0.0 | 0.4745 | 0.0 |
MP | LiH6NO6 | data_[Li4H24N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.9391]
_cell_length_b [12.6856]
_cell_length_c [6.0686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiH6NO6]
_chemical_formula_sum '[Li4 H24 N4 O24]'
_cell_volume [534.2022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0000 0.3193 0.6206 1
H H2 8 0.1949 0.5381 0.2500 1
H H3 8 0.2146 0.4156 0.2500 1
N N4 4 0.0000 0.2201 0.2500 1
O O5 8 0.0000 0.1722 0.0679 1
O O6 8 0.2086 0.0195 0.7500 1
O O7 4 0.0000 0.3214 0.2500 1
O O8 4 0.0000 0.3660 0.7500 1
] | 3.272 | 0.01 | 0.5689 | 0.0152 |
MP | Na4Th(WO4)4 | data_[Na16Th4W16O64]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.6767]
_cell_length_b [11.6767]
_cell_length_c [12.0413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na4Th(WO4)4]
_chemical_formula_sum '[Na16 Th4 W16 O64]'
_cell_volume [1641.7808]
_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 16 0.1185 0.2794 0.9699 1
Th Th1 4 0.0000 0.0000 0.5000 1
W W2 16 0.0912 0.3186 0.4947 1
O O3 16 0.0407 0.1580 0.8266 1
O O4 16 0.0599 0.6128 0.9090 1
O O5 16 0.0862 0.1764 0.5652 1
O O6 16 0.1786 0.2068 0.1466 1
] | 4.685 | 0.022 | 0.6569 | 0.0285 |
MP | Sr3(CoO3)2 | data_[Sr12Co8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8388]
_cell_length_b [9.6038]
_cell_length_c [7.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(CoO3)2]
_chemical_formula_sum '[Sr12 Co8 O24]'
_cell_volume [595.3401]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1862 0.4320 0.8888 1
Sr Sr1 4 0.0000 0.1159 0.7500 1
Co Co2 4 0.0000 0.2422 0.2500 1
Co Co3 4 0.2500 0.2500 0.5000 1
O O4 8 0.0809 0.3463 0.5611 1
O O5 8 0.1177 0.0956 0.4175 1
O O6 8 0.2112 0.3210 0.2080 1
] | 0.581 | 0.033 | 0.2261 | 0.0392 |
MP | GaBiN2 | data_[Ga4Bi4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6691]
_cell_length_b [6.5351]
_cell_length_c [5.8176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GaBiN2]
_chemical_formula_sum '[Ga4 Bi4 N8]'
_cell_volume [283.2950]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.1251 0.1392 0.1368 1
Bi Bi1 4 0.3047 0.6153 0.1877 1
N N2 4 0.1461 0.6253 0.4684 1
N N3 4 0.2123 0.1464 0.4714 1
] | 1.082 | 0.332 | 0.3294 | 0.2241 |
MP | BaPbF6 | data_[Ba3Pb3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7389]
_cell_length_b [7.7389]
_cell_length_c [7.7259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaPbF6]
_chemical_formula_sum '[Ba3 Pb3 F18]'
_cell_volume [400.7123]
_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
[
Ba Ba0 3 0.0000 0.0000 0.5000 1
Pb Pb1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0913 0.5457 0.8404 1
] | 2.893 | 0.0 | 0.5396 | 0.0 |
MP | SnF4 | data_[Sn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1584]
_cell_length_b [4.1584]
_cell_length_c [8.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SnF4]
_chemical_formula_sum '[Sn2 F8]'
_cell_volume [144.6927]
_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
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.2282 1
F F2 4 0.0000 0.5000 0.0000 1
] | 3.115 | 0.0 | 0.5572 | 0.0 |
MP | Te10Mo3I10 | data_[Te20Mo6I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.1909]
_cell_length_b [11.2303]
_cell_length_c [18.1455]
_cell_angle_alpha [84.0052]
_cell_angle_beta [75.9501]
_cell_angle_gamma [67.2227]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te10Mo3I10]
_chemical_formula_sum '[Te20 Mo6 I20]'
_cell_volume [2039.5956]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0488 0.5305 0.8714 1
Te Te1 2 0.0573 0.2362 0.2748 1
Te Te2 2 0.0742 0.1567 0.0746 1
Te Te3 2 0.1221 0.4238 0.3983 1
Te Te4 2 0.1773 0.5253 0.1020 1
Te Te5 2 0.1815 0.4365 0.6465 1
Te Te6 2 0.2795 0.5067 0.2805 1
Te Te7 2 0.3339 0.0347 0.3725 1
Te Te8 2 0.3905 0.0396 0.1796 1
Te Te9 2 0.4607 0.2501 0.1411 1
Mo Mo10 2 0.0644 0.4738 0.2497 1
Mo Mo11 2 0.2043 0.2732 0.1399 1
Mo Mo12 2 0.2870 0.2564 0.2792 1
I I13 2 0.0679 0.2457 0.7363 1
I I14 2 0.1629 0.8449 0.8207 1
I I15 2 0.1819 0.8929 0.3457 1
I I16 2 0.1998 0.1016 0.5233 1
I I17 2 0.2147 0.8872 0.0733 1
I I18 2 0.2290 0.6433 0.5550 1
I I19 2 0.3047 0.2215 0.9776 1
I I20 2 0.3888 0.3795 0.7226 1
I I21 2 0.4538 0.5514 0.1150 1
I I22 2 0.4843 0.8176 0.6514 1
] | 1.188 | 0.048 | 0.3471 | 0.0526 |
MP | CdHgAsBr | data_[Cd4Hg4As4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [11.0642]
_cell_length_b [4.8049]
_cell_length_c [10.2127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CdHgAsBr]
_chemical_formula_sum '[Cd4 Hg4 As4 Br4]'
_cell_volume [542.9270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0773 0.0000 0.2806 1
Hg Hg1 2 0.0000 0.5000 0.0000 1
Hg Hg2 2 0.2500 0.5000 0.7404 1
As As3 4 0.0200 0.5000 0.7503 1
Br Br4 2 0.2500 0.0000 0.0752 1
Br Br5 2 0.2500 0.0000 0.4748 1
] | 1.003 | 0.0 | 0.3154 | 0.0 |
MP | Li2Fe3F8 | data_[Li6Fe9F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1684]
_cell_length_b [6.1684]
_cell_length_c [15.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Fe3F8]
_chemical_formula_sum '[Li6 Fe9 F24]'
_cell_volume [505.7293]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1330 1
Fe Fe1 9 0.0000 0.5000 0.0000 1
F F2 18 0.0189 0.5095 0.4111 1
F F3 6 0.0000 0.0000 0.4040 1
] | 3.05 | 0.081 | 0.5522 | 0.079 |
MP | Sr4SeS3 | data_[Sr8Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3770]
_cell_length_b [4.3340]
_cell_length_c [7.5113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr4SeS3]
_chemical_formula_sum '[Sr8 Se2 S6]'
_cell_volume [460.8490]
_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 0.1260 0.5000 0.8805 1
Sr Sr1 4 0.1284 0.0000 0.3709 1
Se Se2 2 0.0000 0.5000 0.5000 1
S S3 4 0.2495 0.0000 0.7505 1
S S4 2 0.0000 0.0000 0.0000 1
] | 2.375 | 0.005 | 0.4938 | 0.0088 |
MP | K3Ta3Si2O13 | data_[K6Ta6Si4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.2053]
_cell_length_b [9.2053]
_cell_length_c [7.8929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [K3Ta3Si2O13]
_chemical_formula_sum '[K6 Ta6 Si4 O26]'
_cell_volume [579.2208]
_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 3 0.0000 0.5975 0.5000 1
K K1 3 0.0000 0.6112 0.0000 1
Ta Ta2 6 0.0000 0.2374 0.2508 1
Si Si3 4 0.3333 0.6667 0.2094 1
O O4 12 0.1814 0.4857 0.2709 1
O O5 6 0.0000 0.8249 0.2362 1
O O6 3 0.0000 0.2318 0.5000 1
O O7 3 0.0000 0.2678 0.0000 1
O O8 2 0.3333 0.6667 0.0000 1
] | 2.969 | 0.0 | 0.5458 | 0.0 |
MP | EuIn2(GeIr)4 | data_[Eu2In4Ge8Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.0136]
_cell_length_b [7.0136]
_cell_length_c [8.8277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [EuIn2(GeIr)4]
_chemical_formula_sum '[Eu2 In4 Ge8 Ir8]'
_cell_volume [434.2412]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.5000 0.0000 1
Ge Ge2 8 0.1827 0.1827 0.3056 1
Ir Ir3 8 0.1576 0.1576 0.6020 1
] | 0.127 | 0.0 | 0.0772 | 0.0 |
MP | Dy3S3N | data_[Dy12S12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9391]
_cell_length_b [3.8292]
_cell_length_c [12.9031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Dy3S3N]
_chemical_formula_sum '[Dy12 S12 N4]'
_cell_volume [589.8995]
_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
[
Dy Dy0 4 0.0458 0.2500 0.1430 1
Dy Dy1 4 0.0683 0.2500 0.6321 1
Dy Dy2 4 0.2130 0.2500 0.8603 1
S S3 4 0.0919 0.2500 0.4008 1
S S4 4 0.1342 0.7500 0.9915 1
S S5 4 0.2262 0.7500 0.6928 1
N N6 4 0.0364 0.2500 0.7983 1
] | 1.395 | 0.0 | 0.3788 | 0.0 |
MP | Al5HO8 | data_[Al10H2O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6331]
_cell_length_b [5.6331]
_cell_length_c [8.8468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Al5HO8]
_chemical_formula_sum '[Al10 H2 O16]'
_cell_volume [243.1163]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 6 0.1657 0.3315 0.3658 1
Al Al1 2 0.3333 0.6667 0.0475 1
Al Al2 2 0.3333 0.6667 0.6602 1
H H3 2 0.0000 0.0000 0.0967 1
O O4 6 0.0288 0.5144 0.5011 1
O O5 6 0.1656 0.3312 0.7626 1
O O6 2 0.0000 0.0000 0.4843 1
O O7 2 0.3333 0.6667 0.2546 1
] | 0.031 | 0.008 | 0.0259 | 0.0128 |
MP | ErP4HO12 | data_[Er4P16H4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.7961]
_cell_length_b [7.2225]
_cell_length_c [9.6889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ErP4HO12]
_chemical_formula_sum '[Er4 P16 H4 O48]'
_cell_volume [948.2653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.2711 0.5567 0.4411 1
P P1 4 0.0987 0.1811 0.3752 1
P P2 4 0.1044 0.6532 0.6915 1
P P3 4 0.3866 0.2148 0.7060 1
P P4 4 0.4053 0.6034 0.7879 1
H H5 4 0.2044 0.1470 0.5636 1
O O6 4 0.0021 0.7291 0.5986 1
O O7 4 0.0599 0.0224 0.2656 1
O O8 4 0.1413 0.0823 0.5167 1
O O9 4 0.1458 0.7085 0.3000 1
O O10 4 0.1636 0.5806 0.5892 1
O O11 4 0.1657 0.1824 0.8269 1
O O12 4 0.3083 0.2243 0.0830 1
O O13 4 0.3377 0.6741 0.8801 1
O O14 4 0.3625 0.0521 0.7905 1
O O15 4 0.3829 0.6400 0.6323 1
O O16 4 0.4172 0.1176 0.3149 1
O O17 4 0.4850 0.1758 0.6444 1
] | 5.555 | 0.0 | 0.6996 | 0.0 |
MP | Sr3Nd4O9 | data_[Sr12Nd16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.7195]
_cell_length_b [7.2302]
_cell_length_c [13.2699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sr3Nd4O9]
_chemical_formula_sum '[Sr12 Nd16 O36]'
_cell_volume [1013.6210]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0963 0.0580 0.7733 1
Sr Sr1 4 0.4948 0.1383 0.6186 1
Sr Sr2 4 0.4973 0.3371 0.9996 1
Nd Nd3 4 0.2212 0.3674 0.4144 1
Nd Nd4 4 0.2383 0.1996 0.0506 1
Nd Nd5 4 0.2905 0.3789 0.7087 1
Nd Nd6 4 0.4178 0.0886 0.3316 1
O O7 4 0.0233 0.1395 0.9209 1
O O8 4 0.1151 0.4850 0.5200 1
O O9 4 0.2165 0.0812 0.6515 1
O O10 4 0.2350 0.3070 0.2342 1
O O11 4 0.2598 0.3321 0.8768 1
O O12 4 0.3003 0.0622 0.4422 1
O O13 4 0.3897 0.4478 0.5934 1
O O14 4 0.4563 0.1647 0.1757 1
O O15 4 0.4981 0.2256 0.8115 1
] | 3.977 | 0.06 | 0.6163 | 0.0626 |
MP | TiNb6Tl2O18 | data_[Ti2Nb12Tl4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.3265]
_cell_length_b [7.6861]
_cell_length_c [8.3004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiNb6Tl2O18]
_chemical_formula_sum '[Ti2 Nb12 Tl4 O36]'
_cell_volume [850.1975]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.9980 0.5000 1
Nb Nb1 4 0.0845 0.7461 0.1522 1
Nb Nb2 4 0.0850 0.2489 0.1528 1
Nb Nb3 4 0.1675 0.9967 0.8483 1
Tl Tl4 4 0.1564 0.4685 0.7031 1
O O5 4 0.0519 0.4991 0.1619 1
O O6 4 0.0597 0.1815 0.3642 1
O O7 4 0.0601 0.8200 0.3628 1
O O8 4 0.0711 0.2144 0.8969 1
O O9 4 0.0712 0.7859 0.8981 1
O O10 4 0.1199 0.0014 0.6371 1
O O11 4 0.1422 0.0002 0.1027 1
O O12 4 0.2240 0.3278 0.1611 1
O O13 4 0.2247 0.6725 0.1618 1
] | 2.598 | 0.0 | 0.5145 | 0.0 |
MP | K3MnPCO7 | data_[K6Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
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 [P2_1/m]
_cell_length_a [5.6722]
_cell_length_b [7.0480]
_cell_length_c [9.7664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3MnPCO7]
_chemical_formula_sum '[K6 Mn2 P2 C2 O14]'
_cell_volume [390.3880]
_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 0.2586 0.5087 0.2693 1
K K1 2 0.2379 0.2500 0.9213 1
Mn Mn2 2 0.2251 0.7500 0.6362 1
P P3 2 0.2852 0.2500 0.5775 1
C C4 2 0.2584 0.7500 0.9178 1
O O5 4 0.2391 0.0705 0.6671 1
O O6 2 0.0561 0.7500 0.8519 1
O O7 2 0.1243 0.2500 0.4473 1
O O8 2 0.2672 0.7500 0.0507 1
O O9 2 0.4505 0.7500 0.4664 1
O O10 2 0.4508 0.7500 0.8463 1
] | 3.575 | 0.0 | 0.5903 | 0.0 |
MP | Ba3CaO4 | data_[Ba3Ca1O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.4788]
_cell_length_b [5.4788]
_cell_length_c [5.4788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ba3CaO4]
_chemical_formula_sum '[Ba3 Ca1 O4]'
_cell_volume [164.4560]
_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 3 0.0000 0.0000 0.5000 1
Ca Ca1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
O O3 1 0.0000 0.0000 0.0000 1
] | 2.11 | 0.128 | 0.467 | 0.112 |
MP | Rb2Be2O3 | data_[Rb8Be8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9647]
_cell_length_b [5.4035]
_cell_length_c [7.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2Be2O3]
_chemical_formula_sum '[Rb8 Be8 O12]'
_cell_volume [461.2742]
_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 0.0803 0.2500 0.8696 1
Rb Rb1 4 0.1164 0.7500 0.5070 1
Be Be2 4 0.1676 0.2500 0.2754 1
Be Be3 4 0.2132 0.7500 0.1053 1
O O4 8 0.1605 0.5005 0.1749 1
O O5 4 0.1786 0.2500 0.4757 1
] | 2.455 | 0.0 | 0.5014 | 0.0 |
MP | K2Hg3Se4 | data_[K8Hg12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.2340]
_cell_length_b [6.9990]
_cell_length_c [14.4447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K2Hg3Se4]
_chemical_formula_sum '[K8 Hg12 Se16]'
_cell_volume [1135.7493]
_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 0.1181 0.2702 0.5011 1
Hg Hg1 8 0.1616 0.4117 0.7583 1
Hg Hg2 4 0.0000 0.0875 0.2500 1
Se Se3 8 0.1279 0.1354 0.8699 1
Se Se4 8 0.1341 0.3255 0.1392 1
] | 1.109 | 0.0 | 0.334 | 0.0 |
MP | RbHF2 | data_[Rb4H4F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.9724]
_cell_length_b [5.9724]
_cell_length_c [7.3451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RbHF2]
_chemical_formula_sum '[Rb4 H4 F8]'
_cell_volume [261.9964]
_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 0.0000 0.0000 0.2500 1
H H1 4 0.0000 0.5000 0.0000 1
F F2 8 0.1364 0.3636 0.5000 1
] | 6.45 | 0.0 | 0.7374 | 0.0 |
MP | MoO2 | data_[Mo3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1972]
_cell_length_b [3.1972]
_cell_length_c [14.2472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MoO2]
_chemical_formula_sum '[Mo3 O6]'
_cell_volume [126.1252]
_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
[
Mo Mo0 3 0.0000 0.0000 0.0000 1
O O1 6 0.0000 0.0000 0.2638 1
] | 0.914 | 0.251 | 0.2988 | 0.1839 |
MP | MnB2P3H10N2ClO13 | data_[Mn4B8P12H40N8Cl4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1636]
_cell_length_b [8.6090]
_cell_length_c [18.7615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnB2P3H10N2ClO13]
_chemical_formula_sum '[Mn4 B8 P12 H40 N8 Cl4 O52]'
_cell_volume [1320.1116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.4724 0.6757 0.8722 1
B B1 4 0.0556 0.6752 0.4377 1
B B2 4 0.1613 0.0393 0.3273 1
P P3 4 0.0628 0.7309 0.2918 1
P P4 4 0.2245 0.0423 0.0609 1
P P5 4 0.2798 0.5755 0.9807 1
H H6 4 0.0777 0.0037 0.6263 1
H H7 4 0.1055 0.6836 0.1131 1
H H8 4 0.2211 0.5991 0.2013 1
H H9 4 0.2451 0.5516 0.1167 1
H H10 4 0.2860 0.0717 0.9245 1
H H11 4 0.2984 0.1683 0.8501 1
H H12 4 0.3184 0.0870 0.2774 1
H H13 4 0.3416 0.6037 0.6704 1
H H14 4 0.4348 0.0257 0.8986 1
H H15 4 0.4434 0.1972 0.9460 1
N N16 4 0.1637 0.5825 0.1399 1
N N17 4 0.3658 0.1161 0.9046 1
Cl Cl18 4 0.4539 0.1891 0.7449 1
O O19 4 0.0113 0.6550 0.3526 1
O O20 4 0.0397 0.5894 0.7938 1
O O21 4 0.0781 0.1874 0.2923 1
O O22 4 0.0934 0.1661 0.0501 1
O O23 4 0.1228 0.6722 0.9696 1
O O24 4 0.1701 0.5447 0.4793 1
O O25 4 0.2117 0.0547 0.4143 1
O O26 4 0.2291 0.5787 0.6252 1
O O27 4 0.2307 0.6834 0.3030 1
O O28 4 0.3039 0.0156 0.3141 1
O O29 4 0.3410 0.0039 0.5618 1
O O30 4 0.3881 0.1144 0.0808 1
O O31 4 0.4015 0.6810 0.9696 1
] | 4.401 | 0.002 | 0.6413 | 0.0042 |
MP | Sr6Ti3FeO14 | data_[Sr12Ti6Fe2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [5.5811]
_cell_length_b [5.5811]
_cell_length_c [20.3715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Sr6Ti3FeO14]
_chemical_formula_sum '[Sr12 Ti6 Fe2 O28]'
_cell_volume [634.5392]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.3194 1
Sr Sr1 2 0.0000 0.0000 0.4963 1
Sr Sr2 2 0.0000 0.0000 0.6824 1
Sr Sr3 2 0.0000 0.5000 0.0008 1
Sr Sr4 2 0.0000 0.5000 0.1863 1
Sr Sr5 2 0.0000 0.5000 0.8151 1
Ti Ti6 2 0.0000 0.0000 0.0994 1
Ti Ti7 2 0.0000 0.0000 0.9022 1
Ti Ti8 2 0.0000 0.5000 0.5960 1
Fe Fe9 2 0.0000 0.5000 0.4025 1
O O10 4 0.2372 0.7372 0.4042 1
O O11 4 0.2497 0.2503 0.5948 1
O O12 4 0.2500 0.2500 0.0979 1
O O13 4 0.2500 0.7500 0.9034 1
O O14 2 0.0000 0.0000 0.0006 1
O O15 2 0.0000 0.0000 0.1956 1
O O16 2 0.0000 0.0000 0.8053 1
O O17 2 0.0000 0.5000 0.3077 1
O O18 2 0.0000 0.5000 0.4979 1
O O19 2 0.0000 0.5000 0.6921 1
] | 0.003 | 0.002 | 0.004 | 0.0042 |
MP | Na4Cd3H2(C2O7)2 | data_[Na8Cd6H4C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4529]
_cell_length_b [3.4991]
_cell_length_c [19.4130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4Cd3H2(C2O7)2]
_chemical_formula_sum '[Na8 Cd6 H4 C8 O28]'
_cell_volume [633.9607]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3570 0.2438 0.9499 1
Na Na1 4 0.4577 0.0481 0.1738 1
Cd Cd2 4 0.0819 0.0576 0.6799 1
Cd Cd3 2 0.0000 0.0000 0.0000 1
H H4 4 0.1156 0.5223 0.3794 1
C C5 4 0.2682 0.5805 0.8043 1
C C6 4 0.2863 0.6036 0.0663 1
O O7 4 0.0173 0.0510 0.8868 1
O O8 4 0.1376 0.5547 0.7651 1
O O9 4 0.1765 0.5057 0.0189 1
O O10 4 0.2797 0.7450 0.8645 1
O O11 4 0.2866 0.5414 0.1323 1
O O12 4 0.3762 0.0565 0.2807 1
O O13 4 0.3959 0.7374 0.5460 1
] | 2.666 | 0.0 | 0.5205 | 0.0 |
MP | Na2Li4Mn2C4SO16 | data_[Na16Li32Mn16C32S8O128]
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
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 [Fddd]
_cell_length_a [13.4944]
_cell_length_b [14.0031]
_cell_length_c [14.0117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na2Li4Mn2C4SO16]
_chemical_formula_sum '[Na16 Li32 Mn16 C32 S8 O128]'
_cell_volume [2647.6984]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.2201 0.0000 1
Li Li1 32 0.0316 0.1323 0.2013 1
Mn Mn2 16 0.1250 0.1250 0.6250 1
C C3 32 0.1014 0.0977 0.4017 1
S S4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0307 0.1048 0.3396 1
O O6 32 0.0638 0.0625 0.0618 1
O O7 32 0.0798 0.2170 0.8579 1
O O8 32 0.1072 0.1556 0.4736 1
] | 3.937 | 0.055 | 0.6139 | 0.0585 |
MP | Li2Co2Si2O7 | data_[Li8Co8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4666]
_cell_length_b [13.1065]
_cell_length_c [9.9598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Co2Si2O7]
_chemical_formula_sum '[Li8 Co8 Si8 O28]'
_cell_volume [599.6005]
_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 0.0356 0.2454 0.3312 1
Li Li1 4 0.2676 0.1338 0.6123 1
Co Co2 4 0.1560 0.5079 0.7947 1
Co Co3 4 0.4552 0.0848 0.1147 1
Si Si4 4 0.2219 0.6148 0.5378 1
Si Si5 4 0.3639 0.6697 0.0445 1
O O6 4 0.0764 0.6361 0.8705 1
O O7 4 0.0851 0.1639 0.0076 1
O O8 4 0.2097 0.5312 0.4099 1
O O9 4 0.2965 0.6588 0.1838 1
O O10 4 0.3373 0.1165 0.4270 1
O O11 4 0.4017 0.5561 0.7121 1
O O12 4 0.4343 0.7061 0.5380 1
] | 2.848 | 0.048 | 0.5359 | 0.0526 |
MP | Mn3(AgO2)4 | data_[Mn12Ag16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8888]
_cell_length_b [9.2553]
_cell_length_c [9.2782]
_cell_angle_alpha [89.8364]
_cell_angle_beta [89.5483]
_cell_angle_gamma [89.5228]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3(AgO2)4]
_chemical_formula_sum '[Mn12 Ag16 O32]'
_cell_volume [763.2531]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0907 0.6270 0.3268 1
Mn Mn1 1 0.1260 0.8333 0.0756 1
Mn Mn2 1 0.1686 0.0892 0.8782 1
Mn Mn3 1 0.3420 0.5840 0.1214 1
Mn Mn4 1 0.3793 0.3314 0.9212 1
Mn Mn5 1 0.4187 0.1292 0.6684 1
Mn Mn6 1 0.5917 0.3772 0.1674 1
Mn Mn7 1 0.6277 0.1690 0.4138 1
Mn Mn8 1 0.6657 0.9148 0.6282 1
Mn Mn9 1 0.8383 0.4245 0.3700 1
Mn Mn10 1 0.8777 0.6663 0.5826 1
Mn Mn11 1 0.9192 0.8695 0.8345 1
Ag Ag12 1 0.1204 0.3625 0.6160 1
Ag Ag13 1 0.1774 0.6013 0.7826 1
Ag Ag14 1 0.2507 0.2858 0.3406 1
Ag Ag15 1 0.2655 0.8120 0.5901 1
Ag Ag16 1 0.2989 0.9786 0.3355 1
Ag Ag17 1 0.4079 0.5023 0.5301 1
Ag Ag18 1 0.4905 0.8886 0.9490 1
Ag Ag19 1 0.5464 0.7417 0.3472 1
Ag Ag20 1 0.6255 0.6239 0.8713 1
Ag Ag21 1 0.6732 0.3852 0.6918 1
Ag Ag22 1 0.7286 0.9948 0.1102 1
Ag Ag23 1 0.7897 0.2153 0.9138 1
Ag Ag24 1 0.8808 0.9020 0.3452 1
Ag Ag25 1 0.9527 0.4761 0.9782 1
Ag Ag26 1 0.9876 0.1061 0.5557 1
Ag Ag27 1 0.9897 0.1606 0.2024 1
O O28 1 0.0506 0.4260 0.3400 1
O O29 1 0.0917 0.6601 0.5339 1
O O30 1 0.1050 0.8328 0.2830 1
O O31 1 0.1182 0.6179 0.1124 1
O O32 1 0.1403 0.8646 0.8647 1
O O33 1 0.1548 0.0387 0.0783 1
O O34 1 0.1680 0.2940 0.9061 1
O O35 1 0.2063 0.1065 0.6741 1
O O36 1 0.3020 0.5958 0.3264 1
O O37 1 0.3371 0.7907 0.0961 1
O O38 1 0.3627 0.5389 0.9193 1
O O39 1 0.3694 0.3688 0.1329 1
O O40 1 0.3901 0.1186 0.8825 1
O O41 1 0.4157 0.3340 0.7129 1
O O42 1 0.4165 0.1520 0.4592 1
O O43 1 0.4547 0.9260 0.6626 1
O O44 1 0.5516 0.5819 0.1510 1
O O45 1 0.5954 0.3472 0.9628 1
O O46 1 0.5985 0.1689 0.2124 1
O O47 1 0.6137 0.3857 0.3826 1
O O48 1 0.6389 0.1334 0.6323 1
O O49 1 0.6557 0.9603 0.4233 1
O O50 1 0.6655 0.7095 0.5952 1
O O51 1 0.7053 0.8996 0.8294 1
O O52 1 0.8022 0.4044 0.1689 1
O O53 1 0.8398 0.2161 0.3977 1
O O54 1 0.8671 0.4601 0.5761 1
O O55 1 0.8676 0.6364 0.3658 1
O O56 1 0.8882 0.8794 0.6191 1
O O57 1 0.9116 0.6648 0.7886 1
O O58 1 0.9124 0.8432 0.0361 1
O O59 1 0.9590 0.0754 0.8386 1
] | 0.496 | 0.041 | 0.204 | 0.0465 |
MP | Cs2InAgF6 | data_[Cs8In4Ag4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2498]
_cell_length_b [9.2498]
_cell_length_c [9.2498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InAgF6]
_chemical_formula_sum '[Cs8 In4 Ag4 F24]'
_cell_volume [791.4141]
_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
In In1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2293 1
] | 2.189 | 0.0 | 0.4753 | 0.0 |
MP | LiMn4(PO4)3 | data_[Li4Mn16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2066]
_cell_length_b [13.2390]
_cell_length_c [6.7315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMn4(PO4)3]
_chemical_formula_sum '[Li4 Mn16 P12 O48]'
_cell_volume [979.8310]
_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 0.0009 0.7500 1
Mn Mn1 8 0.2148 0.1540 0.1284 1
Mn Mn2 4 0.0000 0.2613 0.2500 1
Mn Mn3 4 0.0000 0.4975 0.7500 1
P P4 8 0.2240 0.1099 0.6206 1
P P5 4 0.0000 0.2885 0.7500 1
O O6 8 0.0397 0.2234 0.9597 1
O O7 8 0.0967 0.3661 0.7458 1
O O8 8 0.1373 0.4006 0.3316 1
O O9 8 0.1562 0.1631 0.3922 1
O O10 8 0.1598 0.0060 0.5997 1
O O11 8 0.2200 0.1749 0.8070 1
] | 1.674 | 0.067 | 0.4166 | 0.0682 |
MP | Mg30ZnCdO32 | data_[Mg30Zn1Cd1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5666]
_cell_length_b [8.5666]
_cell_length_c [8.5678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30ZnCdO32]
_chemical_formula_sum '[Mg30 Zn1 Cd1 O32]'
_cell_volume [628.7578]
_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 8 0.0000 0.2500 0.2499 1
Mg Mg1 8 0.2478 0.5000 0.2520 1
Mg Mg2 4 0.2479 0.2479 0.0000 1
Mg Mg3 4 0.2500 0.2500 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Zn Zn8 1 0.0000 0.0000 0.0000 1
Cd Cd9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2502 0.2502 0.2493 1
O O11 4 0.0000 0.2499 0.5000 1
O O12 4 0.0000 0.2514 0.0000 1
O O13 4 0.0000 0.5000 0.2518 1
O O14 4 0.2362 0.5000 0.0000 1
O O15 4 0.2483 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2536 1
O O17 2 0.5000 0.5000 0.2639 1
] | 3.691 | 0.017 | 0.5981 | 0.0232 |
MP | CsAgSe4 | data_[Cs4Ag4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9252]
_cell_length_b [9.4920]
_cell_length_c [14.4659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsAgSe4]
_chemical_formula_sum '[Cs4 Ag4 Se16]'
_cell_volume [813.5939]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1784 0.4354 0.1668 1
Ag Ag1 4 0.0447 0.3719 0.4413 1
Se Se2 4 0.0830 0.9204 0.5698 1
Se Se3 4 0.1192 0.7992 0.8941 1
Se Se4 4 0.1450 0.1288 0.6630 1
Se Se5 4 0.1948 0.6288 0.4041 1
] | 1.267 | 0.0 | 0.3596 | 0.0 |
MP | NaHg2Sb | data_[Na2Hg4Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.0882]
_cell_length_b [12.3103]
_cell_length_c [17.3875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaHg2Sb]
_chemical_formula_sum '[Na2 Hg4 Sb2]'
_cell_volume [2587.4263]
_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 0.0000 0.0000 1
Hg Hg1 4 0.2456 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.5000 0.5000 1
] | 0.176 | 0.735 | 0.0985 | 0.378 |
MP | Os2Pt(CO)10 | data_[Os4Pt2C20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1447]
_cell_length_b [9.1185]
_cell_length_c [13.0725]
_cell_angle_alpha [81.3171]
_cell_angle_beta [81.6206]
_cell_angle_gamma [74.3180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Os2Pt(CO)10]
_chemical_formula_sum '[Os4 Pt2 C20 O20]'
_cell_volume [805.6251]
_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
[
Os Os0 2 0.3747 0.3805 0.3017 1
Os Os1 2 0.4179 0.8348 0.8487 1
Pt Pt2 2 0.3563 0.8872 0.6408 1
C C3 2 0.1678 0.0799 0.6502 1
C C4 2 0.1936 0.2511 0.3444 1
C C5 2 0.2003 0.7392 0.8600 1
C C6 2 0.2250 0.5193 0.1990 1
C C7 2 0.2540 0.0078 0.9111 1
C C8 2 0.2778 0.4764 0.4256 1
C C9 2 0.3775 0.0553 0.1865 1
C C10 2 0.3796 0.8385 0.5019 1
C C11 2 0.4086 0.5205 0.7236 1
C C12 2 0.4712 0.2859 0.0307 1
O O13 2 0.0500 0.1953 0.6529 1
O O14 2 0.0649 0.6894 0.8697 1
O O15 2 0.0829 0.1785 0.3781 1
O O16 2 0.1395 0.5991 0.1342 1
O O17 2 0.1587 0.1120 0.9523 1
O O18 2 0.2166 0.5317 0.5023 1
O O19 2 0.2632 0.9829 0.2019 1
O O20 2 0.2860 0.4568 0.7321 1
O O21 2 0.3915 0.8069 0.4182 1
O O22 2 0.4034 0.3607 0.9585 1
] | 2.6 | 0.222 | 0.5146 | 0.1684 |
MP | TlBr2 | data_[Tl8Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [8.1568]
_cell_length_b [10.7911]
_cell_length_c [10.9062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [TlBr2]
_chemical_formula_sum '[Tl8 Br16]'
_cell_volume [959.9730]
_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 0.1785 0.2500 0.7500 1
Tl Tl1 4 0.2500 0.0000 0.1764 1
Br Br2 8 0.0059 0.5435 0.8182 1
Br Br3 8 0.1440 0.6885 0.4542 1
] | 1.792 | 0.0 | 0.4312 | 0.0 |
MP | Sm7(BrO6)3 | data_[Sm14Br6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [15.6630]
_cell_length_b [15.6630]
_cell_length_c [4.2529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sm7(BrO6)3]
_chemical_formula_sum '[Sm14 Br6 O36]'
_cell_volume [903.5654]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 6 0.1095 0.8497 0.7500 1
Sm Sm1 6 0.1141 0.6556 0.2500 1
Sm Sm2 2 0.3333 0.6667 0.7500 1
Br Br3 6 0.0632 0.4455 0.2500 1
O O4 6 0.0272 0.8428 0.2500 1
O O5 6 0.0309 0.7511 0.2500 1
O O6 6 0.0741 0.2641 0.2500 1
O O7 6 0.1651 0.6403 0.7500 1
O O8 6 0.1774 0.7413 0.7500 1
O O9 6 0.2776 0.5708 0.2500 1
] | 0.355 | 0.528 | 0.1628 | 0.3065 |
MP | Li4MnV3(P2O7)4 | data_[Li4Mn1V3P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8599]
_cell_length_b [10.8205]
_cell_length_c [10.9381]
_cell_angle_alpha [99.3004]
_cell_angle_beta [102.3700]
_cell_angle_gamma [101.7839]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4MnV3(P2O7)4]
_chemical_formula_sum '[Li4 Mn1 V3 P8 O28]'
_cell_volume [537.1646]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1743 0.2685 0.4064 1
Li Li1 1 0.1764 0.7695 0.9063 1
Li Li2 1 0.8233 0.3421 0.9803 1
Li Li3 1 0.8233 0.8434 0.4815 1
Mn Mn4 1 0.7843 0.1340 0.1346 1
V V5 1 0.2148 0.1135 0.6142 1
V V6 1 0.2159 0.6139 0.1148 1
V V7 1 0.7839 0.6357 0.6361 1
P P8 1 0.2126 0.4348 0.6509 1
P P9 1 0.2130 0.9367 0.1516 1
P P10 1 0.4005 0.8514 0.6714 1
P P11 1 0.4010 0.3491 0.1717 1
P P12 1 0.6000 0.5794 0.8986 1
P P13 1 0.6013 0.0811 0.4002 1
P P14 1 0.7886 0.5991 0.3153 1
P P15 1 0.7902 0.1001 0.8143 1
O O16 1 0.0510 0.0864 0.7624 1
O O17 1 0.0511 0.5875 0.2635 1
O O18 1 0.1285 0.7916 0.0952 1
O O19 1 0.1316 0.2906 0.5943 1
O O20 1 0.1880 0.7599 0.7223 1
O O21 1 0.1890 0.2589 0.2232 1
O O22 1 0.2457 0.9238 0.5809 1
O O23 1 0.2502 0.4235 0.0815 1
O O24 1 0.3934 0.1409 0.4642 1
O O25 1 0.3960 0.0089 0.0747 1
O O26 1 0.3964 0.6417 0.9638 1
O O27 1 0.3969 0.5090 0.5753 1
O O28 1 0.4044 0.9516 0.2962 1
O O29 1 0.4058 0.4500 0.7965 1
O O30 1 0.5959 0.9536 0.7998 1
O O31 1 0.5964 0.4526 0.2997 1
O O32 1 0.6017 0.6755 0.2411 1
O O33 1 0.6018 0.1758 0.7402 1
O O34 1 0.6032 0.7862 0.6086 1
O O35 1 0.6038 0.2831 0.1083 1
O O36 1 0.7531 0.6692 0.8260 1
O O37 1 0.7549 0.1724 0.3301 1
O O38 1 0.8111 0.0264 0.4900 1
O O39 1 0.8135 0.5275 0.9900 1
O O40 1 0.8682 0.6556 0.4585 1
O O41 1 0.8732 0.1582 0.9570 1
O O42 1 0.9425 0.9864 0.1601 1
O O43 1 0.9491 0.4864 0.6628 1
] | 0.527 | 0.001 | 0.2122 | 0.0024 |
MP | Na5Fe2P2(CO7)2 | data_[Na10Fe4P4C4O28]
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
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 [5.2893]
_cell_length_b [6.6296]
_cell_length_c [18.0169]
_cell_angle_alpha [88.1599]
_cell_angle_beta [89.0184]
_cell_angle_gamma [89.7809]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5Fe2P2(CO7)2]
_chemical_formula_sum '[Na10 Fe4 P4 C4 O28]'
_cell_volume [631.3614]
_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 0.2422 0.7572 0.9644 1
Na Na1 1 0.2451 0.4851 0.1343 1
Na Na2 1 0.2461 0.7635 0.4630 1
Na Na3 1 0.2469 0.5135 0.6279 1
Na Na4 1 0.7458 0.5059 0.8675 1
Na Na5 1 0.7472 0.9786 0.8645 1
Na Na6 1 0.7511 0.9966 0.3697 1
Na Na7 1 0.7520 0.4865 0.3727 1
Na Na8 1 0.7668 0.2271 0.5448 1
Na Na9 1 0.7751 0.2344 0.0461 1
Fe Fe10 1 0.2161 0.2445 0.8242 1
Fe Fe11 1 0.2253 0.2449 0.3247 1
Fe Fe12 1 0.7775 0.7641 0.6714 1
Fe Fe13 1 0.7826 0.7670 0.1736 1
P P14 1 0.2799 0.7451 0.2884 1
P P15 1 0.2839 0.7443 0.7925 1
P P16 1 0.7061 0.2567 0.2089 1
P P17 1 0.7155 0.2579 0.7117 1
C C18 1 0.2774 0.2529 0.4693 1
C C19 1 0.2788 0.2552 0.9641 1
C C20 1 0.7270 0.7440 0.5269 1
C C21 1 0.7278 0.7473 0.0329 1
O O22 1 0.0514 0.2356 0.9366 1
O O23 1 0.0527 0.2363 0.4396 1
O O24 1 0.1204 0.7399 0.2169 1
O O25 1 0.1436 0.7385 0.7198 1
O O26 1 0.2045 0.9332 0.8399 1
O O27 1 0.2117 0.5571 0.8458 1
O O28 1 0.2191 0.9302 0.3353 1
O O29 1 0.2299 0.5583 0.3400 1
O O30 1 0.3036 0.2879 0.5377 1
O O31 1 0.3161 0.2924 0.0312 1
O O32 1 0.4188 0.2694 0.2228 1
O O33 1 0.4309 0.2710 0.7381 1
O O34 1 0.4675 0.2352 0.9155 1
O O35 1 0.4759 0.2322 0.4247 1
O O36 1 0.5268 0.7468 0.5694 1
O O37 1 0.5341 0.7505 0.0783 1
O O38 1 0.5685 0.7482 0.2646 1
O O39 1 0.5759 0.7474 0.7816 1
O O40 1 0.7026 0.7392 0.9619 1
O O41 1 0.7076 0.7381 0.4550 1
O O42 1 0.7624 0.0711 0.6664 1
O O43 1 0.7732 0.0661 0.1622 1
O O44 1 0.7815 0.4449 0.6630 1
O O45 1 0.7896 0.4427 0.1577 1
O O46 1 0.8479 0.2508 0.2829 1
O O47 1 0.8699 0.2514 0.7859 1
O O48 1 0.9480 0.7511 0.5576 1
O O49 1 0.9504 0.7571 0.0628 1
] | 1.159 | 0.015 | 0.3424 | 0.021 |
MP | Li2TbF6 | data_[Li8Tb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9252]
_cell_length_b [4.3439]
_cell_length_c [12.2748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2TbF6]
_chemical_formula_sum '[Li8 Tb4 F24]'
_cell_volume [409.0496]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0517 0.0281 0.1770 1
Li Li1 4 0.3755 0.5593 0.3041 1
Tb Tb2 4 0.2491 0.5323 0.9977 1
F F3 4 0.0260 0.7398 0.0581 1
F F4 4 0.1138 0.6566 0.8175 1
F F5 4 0.2448 0.2200 0.6697 1
F F6 4 0.2965 0.0487 0.9465 1
F F7 4 0.3914 0.6620 0.6633 1
F F8 4 0.4672 0.5692 0.8962 1
] | 0.323 | 0.065 | 0.1524 | 0.0667 |
MP | Ba2Fe3F10 | data_[Ba8Fe12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0914]
_cell_length_b [6.3158]
_cell_length_c [18.8736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2Fe3F10]
_chemical_formula_sum '[Ba8 Fe12 F40]'
_cell_volume [897.8975]
_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 0.1885 0.0055 0.7850 1
Ba Ba1 4 0.2175 0.0136 0.1133 1
Fe Fe2 4 0.0421 0.0037 0.4227 1
Fe Fe3 4 0.4852 0.0041 0.3219 1
Fe Fe4 4 0.4934 0.7438 0.4992 1
F F5 4 0.0062 0.7476 0.1587 1
F F6 4 0.0138 0.7208 0.0068 1
F F7 4 0.0437 0.7284 0.8502 1
F F8 4 0.2304 0.0716 0.2623 1
F F9 4 0.2479 0.0530 0.6380 1
F F10 4 0.3106 0.0069 0.9834 1
F F11 4 0.3172 0.0070 0.4760 1
F F12 4 0.4451 0.7500 0.2415 1
F F13 4 0.4673 0.7384 0.3870 1
F F14 4 0.4891 0.2267 0.8896 1
] | 3.479 | 0.01 | 0.5837 | 0.0152 |
MP | TlB5O8 | data_[Tl8B40O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6702]
_cell_length_b [12.0602]
_cell_length_c [14.9556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TlB5O8]
_chemical_formula_sum '[Tl8 B40 O64]'
_cell_volume [1383.4557]
_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 8 0.0665 0.2080 0.1224 1
B B1 8 0.0228 0.5268 0.1564 1
B B2 8 0.0455 0.2257 0.3735 1
B B3 8 0.0798 0.1004 0.7867 1
B B4 8 0.0967 0.5945 0.5816 1
B B5 8 0.1908 0.0700 0.4557 1
O O6 8 0.0124 0.5371 0.6505 1
O O7 8 0.0541 0.6357 0.1720 1
O O8 8 0.0786 0.7060 0.5737 1
O O9 8 0.0967 0.5097 0.9077 1
O O10 8 0.1105 0.0563 0.7031 1
O O11 8 0.1306 0.2062 0.8036 1
O O12 8 0.1764 0.1792 0.4354 1
O O13 8 0.1992 0.5317 0.5236 1
] | 5.357 | 0.0 | 0.6904 | 0.0 |
MP | CaZrF6 | data_[Ca4Zr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6282]
_cell_length_b [8.6282]
_cell_length_c [8.6282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaZrF6]
_chemical_formula_sum '[Ca4 Zr4 F24]'
_cell_volume [642.3242]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.5000 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2367 1
] | 6.654 | 0.012 | 0.7454 | 0.0176 |
MP | Bi12Pb2Cl6O17 | data_[Bi24Pb4Cl12O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [30.3158]
_cell_length_b [3.9308]
_cell_length_c [12.8104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Bi12Pb2Cl6O17]
_chemical_formula_sum '[Bi24 Pb4 Cl12 O34]'
_cell_volume [1467.8980]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0396 0.5000 0.6580 1
Bi Bi1 2 0.0594 0.5000 0.2012 1
Bi Bi2 2 0.1449 0.5000 0.5111 1
Bi Bi3 2 0.1491 0.0000 0.7602 1
Bi Bi4 2 0.1636 0.5000 0.0563 1
Bi Bi5 2 0.2504 0.5000 0.3789 1
Bi Bi6 2 0.2523 0.0000 0.6272 1
Bi Bi7 2 0.3405 0.0000 0.9484 1
Bi Bi8 2 0.3525 0.5000 0.1966 1
Bi Bi9 2 0.3576 0.0000 0.4848 1
Bi Bi10 2 0.4389 0.0000 0.8003 1
Bi Bi11 2 0.4553 0.0000 0.3397 1
Pb Pb12 2 0.0485 0.0000 0.9243 1
Pb Pb13 2 0.4509 0.5000 0.0776 1
Cl Cl14 2 0.0599 0.0000 0.4408 1
Cl Cl15 2 0.1581 0.0000 0.3197 1
Cl Cl16 2 0.2304 0.5000 0.8041 1
Cl Cl17 2 0.2541 0.0000 0.1974 1
Cl Cl18 2 0.3361 0.5000 0.6963 1
Cl Cl19 2 0.4515 0.5000 0.5703 1
O O20 2 0.0166 0.5000 0.8017 1
O O21 2 0.0358 0.0000 0.1181 1
O O22 2 0.0724 0.0000 0.7296 1
O O23 2 0.0962 0.5000 0.0624 1
O O24 2 0.1221 0.5000 0.6687 1
O O25 2 0.1542 0.0000 0.9607 1
O O26 2 0.1730 0.0000 0.5954 1
O O27 2 0.2240 0.5000 0.5374 1
O O28 2 0.2744 0.0000 0.4715 1
O O29 2 0.3253 0.5000 0.4162 1
O O30 2 0.3265 0.5000 0.0121 1
O O31 2 0.3736 0.0000 0.1263 1
O O32 2 0.3811 0.0000 0.3443 1
O O33 2 0.4119 0.0000 0.9407 1
O O34 2 0.4296 0.5000 0.2649 1
O O35 2 0.4659 0.5000 0.8759 1
O O36 2 0.4869 0.0000 0.2012 1
] | 1.029 | 0.058 | 0.3201 | 0.061 |
MP | PuH8(SO6)2 | data_[Pu4H32S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
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 [Pnma]
_cell_length_a [14.6693]
_cell_length_b [11.1431]
_cell_length_c [5.7688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PuH8(SO6)2]
_chemical_formula_sum '[Pu4 H32 S8 O48]'
_cell_volume [942.9864]
_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
[
Pu Pu0 4 0.1710 0.2500 0.1260 1
H H1 8 0.0077 0.1263 0.8741 1
H H2 8 0.0130 0.6787 0.6497 1
H H3 8 0.0963 0.0557 0.8016 1
H H4 8 0.1727 0.6801 0.9584 1
S S5 8 0.1495 0.5540 0.3826 1
O O6 8 0.0750 0.1247 0.8948 1
O O7 8 0.0925 0.5673 0.5917 1
O O8 8 0.1057 0.6038 0.1735 1
O O9 8 0.1693 0.0774 0.3513 1
O O10 8 0.2396 0.6166 0.4130 1
O O11 4 0.0257 0.2500 0.3164 1
O O12 4 0.1965 0.7500 0.8715 1
] | 0.149 | 0.0 | 0.087 | 0.0 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.5447]
_cell_length_b [10.4191]
_cell_length_c [8.8920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [791.6329]
_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
[
Si Si0 8 0.1833 0.1015 0.9092 1
Si Si1 8 0.1834 0.3632 0.0814 1
O O2 8 0.2089 0.1201 0.7299 1
O O3 8 0.2095 0.4834 0.9681 1
O O4 8 0.2349 0.2312 0.9977 1
O O5 4 0.0000 0.0694 0.9409 1
O O6 4 0.0000 0.3567 0.1301 1
] | 5.615 | 0.011 | 0.7023 | 0.0164 |
MP | CaP2(HO)4 | data_[Ca4P8H16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [C2/c]
_cell_length_a [15.2519]
_cell_length_b [5.7325]
_cell_length_c [6.7553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaP2(HO)4]
_chemical_formula_sum '[Ca4 P8 H16 O16]'
_cell_volume [577.4730]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1672 0.2500 1
P P1 8 0.1415 0.3169 0.7184 1
H H2 8 0.1710 0.2281 0.9174 1
H H3 8 0.2201 0.3132 0.6375 1
O O4 8 0.0748 0.1384 0.6023 1
O O5 8 0.1104 0.4334 0.2290 1
] | 5.59 | 0.0 | 0.7012 | 0.0 |
MP | Ba4Fe3(S3F2)2 | data_[Ba16Fe12S24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8137]
_cell_length_b [19.1152]
_cell_length_c [6.2516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba4Fe3(S3F2)2]
_chemical_formula_sum '[Ba16 Fe12 S24 F16]'
_cell_volume [1531.2435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0006 0.0787 0.2453 1
Ba Ba1 8 0.2496 0.0786 0.7363 1
Fe Fe2 4 0.0488 0.2500 0.8573 1
Fe Fe3 4 0.1248 0.7500 0.4967 1
Fe Fe4 4 0.2023 0.2500 0.3535 1
S S5 8 0.0218 0.6509 0.2753 1
S S6 8 0.2282 0.6508 0.7186 1
S S7 4 0.0273 0.2500 0.2335 1
S S8 4 0.2228 0.2500 0.7296 1
F F9 8 0.1250 0.0013 0.4908 1
F F10 8 0.1251 0.0021 0.9908 1
] | 1.231 | 0.146 | 0.354 | 0.1236 |
MP | Te(CF4)2 | data_[Te12C24F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.4791]
_cell_length_b [9.9800]
_cell_length_c [9.1849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Te(CF4)2]
_chemical_formula_sum '[Te12 C24 F96]'
_cell_volume [2059.4929]
_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
[
Te Te0 8 0.1663 0.1895 0.0789 1
Te Te1 4 0.0000 0.0651 0.7500 1
C C2 8 0.0605 0.2159 0.6477 1
C C3 8 0.1016 0.3533 0.1310 1
C C4 8 0.2220 0.2168 0.2850 1
F F5 8 0.0321 0.3336 0.6243 1
F F6 8 0.0475 0.1035 0.9354 1
F F7 8 0.0540 0.3046 0.1987 1
F F8 8 0.0772 0.1675 0.5180 1
F F9 8 0.0832 0.4116 0.0046 1
F F10 8 0.1098 0.2386 0.7319 1
F F11 8 0.1197 0.0709 0.2121 1
F F12 8 0.1281 0.4472 0.2168 1
F F13 8 0.1879 0.2508 0.3976 1
F F14 8 0.2091 0.3503 0.9992 1
F F15 8 0.2362 0.1879 0.7303 1
F F16 8 0.2489 0.0988 0.3167 1
] | 4.423 | 0.245 | 0.6426 | 0.1808 |
MP | ReC5ClO5 | data_[Re4C20Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7627]
_cell_length_b [11.7761]
_cell_length_c [6.0879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ReC5ClO5]
_chemical_formula_sum '[Re4 C20 Cl4 O20]'
_cell_volume [843.2818]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.1250 0.7500 0.9493 1
C C1 8 0.0299 0.6279 0.8069 1
C C2 8 0.2246 0.6284 0.0838 1
C C3 4 0.0266 0.7500 0.2049 1
Cl Cl4 4 0.2481 0.2500 0.1172 1
O O5 8 0.0234 0.0549 0.2654 1
O O6 8 0.2196 0.0575 0.6564 1
O O7 4 0.0323 0.2500 0.6413 1
] | 2.635 | 0.178 | 0.5177 | 0.1432 |
MP | RbGdO2 | data_[Rb3Gd3O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5734]
_cell_length_b [3.5734]
_cell_length_c [19.7321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbGdO2]
_chemical_formula_sum '[Rb3 Gd3 O6]'
_cell_volume [218.2018]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Gd Gd1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2258 1
] | 3.004 | 0.0 | 0.5485 | 0.0 |
MP | Rb2LiDyBr6 | data_[Rb8Li4Dy4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0824]
_cell_length_b [11.0824]
_cell_length_c [11.0824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2LiDyBr6]
_chemical_formula_sum '[Rb8 Li4 Dy4 Br24]'
_cell_volume [1361.1329]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Dy Dy2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2524 1
] | 4.144 | 0.0 | 0.6265 | 0.0 |
MP | Pr2ThS5 | data_[Pr8Th4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1007]
_cell_length_b [8.2849]
_cell_length_c [7.5980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr2ThS5]
_chemical_formula_sum '[Pr8 Th4 S20]'
_cell_volume [761.7277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1777 0.5000 0.9784 1
Th Th1 4 0.0099 0.7500 0.4253 1
S S2 8 0.0983 0.0425 0.3365 1
S S3 4 0.0010 0.7500 0.0414 1
S S4 4 0.1871 0.7500 0.6722 1
S S5 4 0.2161 0.2500 0.6982 1
] | 1.381 | 0.0 | 0.3768 | 0.0 |
MP | BaMg2V2O8 | data_[Ba8Mg16V16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.6069]
_cell_length_b [12.6069]
_cell_length_c [8.6176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [BaMg2V2O8]
_chemical_formula_sum '[Ba8 Mg16 V16 O64]'
_cell_volume [1369.6263]
_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 0.0000 0.0000 0.0000 1
Mg Mg1 16 0.1681 0.1681 0.2500 1
V V2 16 0.0809 0.2500 0.8750 1
O O3 32 0.0026 0.1619 0.2810 1
O O4 32 0.1587 0.1777 0.0092 1
] | 3.579 | 0.0 | 0.5906 | 0.0 |
MP | Li6MnFe5(BO3)6 | data_[Li12Mn2Fe10B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.2554]
_cell_length_b [12.5440]
_cell_length_c [8.2556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6MnFe5(BO3)6]
_chemical_formula_sum '[Li12 Mn2 Fe10 B12 O36]'
_cell_volume [740.6519]
_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 0.3013 0.1254 0.2846 1
Li Li1 2 0.3022 0.3752 0.2857 1
Li Li2 2 0.7141 0.1256 0.0157 1
Li Li3 2 0.7146 0.3750 0.0162 1
Li Li4 2 0.9834 0.3751 0.6980 1
Li Li5 2 0.9836 0.1260 0.6985 1
Mn Mn6 1 0.0120 0.0000 0.3711 1
Mn Mn7 1 0.3594 0.0000 0.9879 1
Fe Fe8 2 0.0078 0.2514 0.3684 1
Fe Fe9 2 0.3608 0.2514 0.9924 1
Fe Fe10 2 0.6323 0.2498 0.6402 1
Fe Fe11 1 0.0077 0.5000 0.3675 1
Fe Fe12 1 0.3602 0.5000 0.9923 1
Fe Fe13 1 0.6326 0.5000 0.6404 1
Fe Fe14 1 0.6345 0.0000 0.6418 1
B B15 2 0.3335 0.3752 0.6668 1
B B16 2 0.3340 0.1268 0.6660 1
B B17 2 0.6666 0.3758 0.3335 1
B B18 2 0.6666 0.1277 0.3345 1
B B19 2 0.9999 0.2505 0.9999 1
B B20 1 0.0002 0.5000 0.0000 1
B B21 1 0.9978 0.0000 0.9994 1
O O22 2 0.1943 0.2509 0.1091 1
O O23 2 0.2182 0.3755 0.4729 1
O O24 2 0.2201 0.1271 0.4723 1
O O25 2 0.2534 0.1272 0.7796 1
O O26 2 0.2546 0.3754 0.7820 1
O O27 2 0.5272 0.3747 0.7453 1
O O28 2 0.5277 0.1249 0.7460 1
O O29 2 0.5585 0.3760 0.1392 1
O O30 2 0.5589 0.1281 0.1404 1
O O31 2 0.5802 0.1251 0.4424 1
O O32 2 0.5808 0.3751 0.4420 1
O O33 2 0.8606 0.1283 0.4205 1
O O34 2 0.8608 0.3761 0.4192 1
O O35 2 0.8907 0.2507 0.0851 1
O O36 2 0.9148 0.2506 0.8056 1
O O37 1 0.1915 0.0000 0.1134 1
O O38 1 0.1943 0.5000 0.1092 1
O O39 1 0.8829 0.0000 0.0779 1
O O40 1 0.8908 0.5000 0.0849 1
O O41 1 0.9151 0.5000 0.8056 1
O O42 1 0.9177 0.0000 0.8047 1
] | 2.846 | 0.006 | 0.5358 | 0.0101 |
MP | InAsH2O5 | data_[In2As2H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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 [P-1]
_cell_length_a [5.6090]
_cell_length_b [5.7597]
_cell_length_c [6.8323]
_cell_angle_alpha [98.1615]
_cell_angle_beta [94.4116]
_cell_angle_gamma [107.4603]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InAsH2O5]
_chemical_formula_sum '[In2 As2 H4 O10]'
_cell_volume [206.7460]
_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 2 0.3679 0.2714 0.7813 1
As As1 2 0.2616 0.1213 0.2592 1
H H2 2 0.0704 0.6215 0.2210 1
H H3 2 0.1158 0.6383 0.7376 1
O O4 2 0.0568 0.9291 0.7381 1
O O5 2 0.0870 0.4567 0.7230 1
O O6 2 0.3106 0.8536 0.1480 1
O O7 2 0.3559 0.3496 0.1106 1
O O8 2 0.4464 0.2380 0.4810 1
] | 2.124 | 0.0 | 0.4685 | 0.0 |
MP | Li3Mn2(FeO4)2 | data_[Li3Mn2Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8088]
_cell_length_b [5.8783]
_cell_length_c [5.8839]
_cell_angle_alpha [60.6487]
_cell_angle_beta [60.6147]
_cell_angle_gamma [89.6034]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn2(FeO4)2]
_chemical_formula_sum '[Li3 Mn2 Fe2 O8]'
_cell_volume [145.1933]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.0000 1
Li Li1 1 0.5000 0.0000 0.5000 1
Li Li2 1 0.5000 0.5000 0.0000 1
Mn Mn3 1 0.0000 0.5000 0.5000 1
Mn Mn4 1 0.5000 0.0000 0.0000 1
Fe Fe5 1 0.0000 0.0000 0.0000 1
Fe Fe6 1 0.0000 0.0000 0.5000 1
O O7 2 0.2093 0.2365 0.5359 1
O O8 2 0.2385 0.2154 0.0228 1
O O9 2 0.2530 0.7665 0.4633 1
O O10 2 0.2684 0.7783 0.9844 1
] | 0.332 | 0.101 | 0.1554 | 0.0936 |
MP | RbPb2Br5 | data_[Rb4Pb8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5704]
_cell_length_b [8.5704]
_cell_length_c [15.3641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RbPb2Br5]
_chemical_formula_sum '[Rb4 Pb8 Br20]'
_cell_volume [1128.5144]
_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 0.0000 0.0000 0.2500 1
Pb Pb1 8 0.1672 0.3328 0.0000 1
Br Br2 16 0.1552 0.3448 0.3702 1
Br Br3 4 0.0000 0.0000 0.0000 1
] | 3.041 | 0.008 | 0.5515 | 0.0128 |
MP | CsVN2 | data_[Cs8V8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4034]
_cell_length_b [8.4034]
_cell_length_c [8.4034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CsVN2]
_chemical_formula_sum '[Cs8 V8 N16]'
_cell_volume [593.4308]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.0000 0.5000 1
V V1 8 0.0000 0.0000 0.0000 1
N N2 16 0.1250 0.1250 0.1250 1
] | 0.503 | 0.0 | 0.2058 | 0.0 |
MP | HgI2 | data_[Hg16I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [9.1669]
_cell_length_b [9.1669]
_cell_length_c [26.4363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [HgI2]
_chemical_formula_sum '[Hg16 I32]'
_cell_volume [2221.5241]
_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
[
Hg Hg0 16 0.0000 0.2454 0.9389 1
I I1 16 0.2421 0.2421 0.5000 1
I I2 8 0.0000 0.0000 0.1277 1
I I3 8 0.0000 0.0000 0.3757 1
] | 1.349 | 0.001 | 0.3721 | 0.0024 |
MP | Zn(CO2)2 | data_[Zn2C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3844]
_cell_length_b [5.3117]
_cell_length_c [6.3235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn(CO2)2]
_chemical_formula_sum '[Zn2 C4 O8]'
_cell_volume [157.2720]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
C C1 4 0.4544 0.6124 0.4100 1
O O2 4 0.2012 0.6954 0.3242 1
O O3 4 0.3610 0.1991 0.1393 1
] | 3.203 | 0.059 | 0.5638 | 0.0618 |
MP | Na2(CoO2)3 | data_[Na48Co72O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.1775]
_cell_length_b [10.1775]
_cell_length_c [33.5118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na2(CoO2)3]
_chemical_formula_sum '[Na48 Co72 O144]'
_cell_volume [3006.1797]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0000 0.1904 0.2500 1
Na Na1 18 0.0000 0.3641 0.7500 1
Na Na2 12 0.0000 0.0000 0.0840 1
Co Co3 36 0.0025 0.4972 0.1661 1
Co Co4 18 0.0000 0.5000 0.5000 1
Co Co5 12 0.0000 0.0000 0.1698 1
Co Co6 6 0.0000 0.0000 0.0000 1
O O7 36 0.0010 0.3429 0.5292 1
O O8 36 0.0012 0.1614 0.4690 1
O O9 36 0.0082 0.1717 0.3624 1
O O10 36 0.0088 0.1761 0.8002 1
] | 0.013 | 0.118 | 0.013 | 0.1053 |
MP | YZr5Si5PO24 | data_[Y4Zr20Si20P4O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [6.0213]
_cell_length_b [9.5618]
_cell_length_c [28.7726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [YZr5Si5PO24]
_chemical_formula_sum '[Y4 Zr20 Si20 P4 O96]'
_cell_volume [1656.5733]
_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 0.2500 0.2500 0.5859 1
Zr Zr1 4 0.0000 0.0000 0.3286 1
Zr Zr2 4 0.0000 0.5000 0.1647 1
Zr Zr3 4 0.2500 0.2500 0.2466 1
Zr Zr4 4 0.2500 0.2500 0.9177 1
Zr Zr5 2 0.0000 0.0000 0.0000 1
Zr Zr6 2 0.0000 0.5000 0.5000 1
Si Si7 4 0.0000 0.0000 0.1645 1
Si Si8 4 0.0000 0.5000 0.3285 1
Si Si9 4 0.2500 0.2500 0.0824 1
Si Si10 4 0.2500 0.2500 0.7527 1
Si Si11 2 0.0000 0.0000 0.5000 1
Si Si12 2 0.0000 0.5000 0.0000 1
P P13 4 0.2500 0.2500 0.4149 1
O O14 8 0.0694 0.1583 0.7226 1
O O15 8 0.0698 0.3412 0.1126 1
O O16 8 0.0698 0.1587 0.0522 1
O O17 8 0.0706 0.3412 0.7830 1
O O18 8 0.0903 0.3399 0.4450 1
O O19 8 0.0917 0.1601 0.3847 1
O O20 8 0.1794 0.4066 0.2983 1
O O21 8 0.1800 0.0911 0.1947 1
O O22 8 0.1803 0.4087 0.9698 1
O O23 8 0.1805 0.0913 0.8655 1
O O24 8 0.1863 0.0890 0.5297 1
O O25 8 0.1867 0.4132 0.6419 1
] | 3.942 | 0.014 | 0.6142 | 0.0199 |
MP | Li6V2C4SO16 | data_[Li48V16C32S8O128]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [13.3933]
_cell_length_b [13.3933]
_cell_length_c [13.3933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Li6V2C4SO16]
_chemical_formula_sum '[Li48 V16 C32 S8 O128]'
_cell_volume [2402.5063]
_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
[
Li Li0 48 0.0000 0.0000 0.2174 1
V V1 16 0.1250 0.1250 0.6250 1
C C2 32 0.1001 0.3999 0.1001 1
S S3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0300 0.3959 0.1668 1
O O5 32 0.0645 0.0645 0.0645 1
] | 3.059 | 0.072 | 0.5529 | 0.0722 |
MP | Zn(BH4)2 | data_[Zn4B8H32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4_122]
_cell_length_a [7.0172]
_cell_length_b [7.0172]
_cell_length_c [12.2043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [98]
_chemical_formula_structural [Zn(BH4)2]
_chemical_formula_sum '[Zn4 B8 H32]'
_cell_volume [600.9479]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
B B1 8 0.0601 0.7500 0.1250 1
H H2 16 0.0499 0.2488 0.2050 1
H H3 16 0.1115 0.6621 0.3884 1
] | 4.644 | 0.0 | 0.6547 | 0.0 |
MP | RbCoH24(C7N4)2 | data_[Rb2Co2H48C28N16]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.9259]
_cell_length_b [8.9259]
_cell_length_c [12.3925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [RbCoH24(C7N4)2]
_chemical_formula_sum '[Rb2 Co2 H48 C28 N16]'
_cell_volume [987.3369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.5000 1
Co Co1 2 0.0000 0.0000 0.0000 1
H H2 16 0.0417 0.6028 0.4039 1
H H3 16 0.0479 0.7288 0.2922 1
H H4 16 0.1013 0.3016 0.8150 1
C C5 16 0.0775 0.6167 0.3204 1
C C6 8 0.1279 0.8315 0.0000 1
C C7 4 0.0000 0.0000 0.1515 1
N N8 8 0.2091 0.7280 0.0000 1
N N9 4 0.0000 0.0000 0.2463 1
N N10 4 0.0000 0.5000 0.2500 1
] | 4.274 | 0.211 | 0.6341 | 0.1623 |
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