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 | MnOF | data_[Mn2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7917]
_cell_length_b [4.3514]
_cell_length_c [5.5298]
_cell_angle_alpha [110.9984]
_cell_angle_beta [109.3672]
_cell_angle_gamma [90.9237]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn2 O2 F2]'
_cell_volume [79.4096]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1368 0.3829 0.7686 1
O O1 2 0.3318 0.6303 0.1641 1
F F2 2 0.0559 0.8133 0.6417 1
] | 2.426 | 0.056 | 0.4986 | 0.0594 |
MP | ErZr11Si11PO48 | data_[Er4Zr44Si44P4O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
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 [6.0287]
_cell_length_b [9.5099]
_cell_length_c [57.0311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [ErZr11Si11PO48]
_chemical_formula_sum '[Er4 Zr44 Si44 P4 O192]'
_cell_volume [3269.7444]
_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 0.2500 0.2500 0.9581 1
Zr Zr1 4 0.0000 0.0000 0.1667 1
Zr Zr2 4 0.0000 0.0000 0.3333 1
Zr Zr3 4 0.0000 0.5000 0.0840 1
Zr Zr4 4 0.0000 0.5000 0.2500 1
Zr Zr5 4 0.0000 0.5000 0.4167 1
Zr Zr6 4 0.2500 0.2500 0.1251 1
Zr Zr7 4 0.2500 0.2500 0.2917 1
Zr Zr8 4 0.2500 0.2500 0.4583 1
Zr Zr9 4 0.2500 0.2500 0.6250 1
Zr Zr10 4 0.2500 0.2500 0.7917 1
Zr Zr11 2 0.0000 0.0000 0.0000 1
Zr Zr12 2 0.0000 0.0000 0.5000 1
Si Si13 4 0.0000 0.0000 0.0839 1
Si Si14 4 0.0000 0.0000 0.2500 1
Si Si15 4 0.0000 0.0000 0.4167 1
Si Si16 4 0.0000 0.5000 0.1667 1
Si Si17 4 0.0000 0.5000 0.3333 1
Si Si18 4 0.2500 0.2500 0.2083 1
Si Si19 4 0.2500 0.2500 0.3750 1
Si Si20 4 0.2500 0.2500 0.5417 1
Si Si21 4 0.2500 0.2500 0.7083 1
Si Si22 4 0.2500 0.2500 0.8750 1
Si Si23 2 0.0000 0.5000 0.0000 1
Si Si24 2 0.0000 0.5000 0.5000 1
P P25 4 0.2500 0.2500 0.0416 1
O O26 8 0.0698 0.3417 0.8903 1
O O27 8 0.0699 0.3416 0.3903 1
O O28 8 0.0699 0.1584 0.5264 1
O O29 8 0.0699 0.1584 0.6931 1
O O30 8 0.0699 0.3416 0.2236 1
O O31 8 0.0699 0.3416 0.5569 1
O O32 8 0.0699 0.3416 0.7236 1
O O33 8 0.0699 0.1584 0.3597 1
O O34 8 0.0700 0.1584 0.1931 1
O O35 8 0.0704 0.1584 0.8598 1
O O36 8 0.0899 0.1600 0.0266 1
O O37 8 0.0908 0.3401 0.0567 1
O O38 8 0.1796 0.0934 0.0991 1
O O39 8 0.1800 0.4086 0.1514 1
O O40 8 0.1801 0.0916 0.2653 1
O O41 8 0.1801 0.4084 0.6514 1
O O42 8 0.1801 0.0916 0.4319 1
O O43 8 0.1801 0.0916 0.5986 1
O O44 8 0.1801 0.0916 0.7653 1
O O45 8 0.1801 0.4084 0.4847 1
O O46 8 0.1801 0.4084 0.3181 1
O O47 8 0.1801 0.4084 0.8181 1
O O48 8 0.1854 0.4107 0.9851 1
O O49 8 0.1855 0.0874 0.9310 1
] | 4.027 | 0.008 | 0.6194 | 0.0128 |
MP | HfSnS3 | data_[Hf4Sn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5024]
_cell_length_b [3.7170]
_cell_length_c [14.2610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfSnS3]
_chemical_formula_sum '[Hf4 Sn4 S12]'
_cell_volume [503.7086]
_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
[
Hf Hf0 4 0.1554 0.2500 0.0491 1
Sn Sn1 4 0.0564 0.2500 0.6662 1
S S2 4 0.0139 0.2500 0.8955 1
S S3 4 0.1799 0.2500 0.4945 1
S S4 4 0.2382 0.7500 0.7116 1
] | 1.198 | 0.0 | 0.3487 | 0.0 |
MP | Na2Ge2Se5 | data_[Na8Ge8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.4240]
_cell_length_b [6.2755]
_cell_length_c [11.3375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na2Ge2Se5]
_chemical_formula_sum '[Na8 Ge8 Se20]'
_cell_volume [1026.2453]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0373 0.4971 0.7496 1
Na Na1 4 0.0567 0.9928 0.4941 1
Ge Ge2 4 0.1550 0.0411 0.2013 1
Ge Ge3 4 0.2051 0.5329 0.3941 1
Se Se4 4 0.0017 0.9979 0.7436 1
Se Se5 4 0.0614 0.4960 0.4826 1
Se Se6 4 0.1643 0.8944 0.0042 1
Se Se7 4 0.2159 0.3993 0.1935 1
Se Se8 4 0.2445 0.3975 0.8543 1
] | 1.5 | 0.0 | 0.3936 | 0.0 |
MP | Cs2MoS4 | data_[Cs8Mo4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3263]
_cell_length_b [7.3957]
_cell_length_c [13.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2MoS4]
_chemical_formula_sum '[Cs8 Mo4 S16]'
_cell_volume [1003.8503]
_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 0.0338 0.7500 0.8311 1
Cs Cs1 4 0.1561 0.2500 0.6013 1
Mo Mo2 4 0.2473 0.2500 0.9211 1
S S3 8 0.1668 0.5079 0.3512 1
S S4 4 0.0360 0.2500 0.8957 1
S S5 4 0.2091 0.7500 0.5853 1
] | 1.736 | 0.0 | 0.4244 | 0.0 |
MP | Ga4B2O9 | data_[Ga16B8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9834]
_cell_length_b [5.6936]
_cell_length_c [11.4232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga4B2O9]
_chemical_formula_sum '[Ga16 B8 O36]'
_cell_volume [744.6033]
_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 0.0052 0.0000 0.1383 1
Ga Ga1 4 0.2443 0.5000 0.7395 1
Ga Ga2 4 0.2500 0.2500 0.0000 1
Ga Ga3 4 0.2500 0.2500 0.5000 1
B B4 4 0.0033 0.5000 0.2173 1
B B5 4 0.2051 0.0000 0.7080 1
O O6 8 0.0562 0.2853 0.8513 1
O O7 8 0.1974 0.2076 0.6351 1
O O8 4 0.1004 0.0000 0.0947 1
O O9 4 0.1242 0.5000 0.3550 1
O O10 4 0.1589 0.0000 0.3662 1
O O11 4 0.2162 0.5000 0.8717 1
O O12 4 0.2192 0.0000 0.8427 1
] | 3.222 | 0.041 | 0.5653 | 0.0465 |
MP | Li3Mo4P5O24 | data_[Li12Mo16P20O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.7019]
_cell_length_b [8.5948]
_cell_length_c [15.4199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3Mo4P5O24]
_chemical_formula_sum '[Li12 Mo16 P20 O96]'
_cell_volume [1951.8761]
_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 0.0370 0.9855 0.0294 1
Li Li1 4 0.1605 0.5237 0.2485 1
Li Li2 4 0.3410 0.0154 0.2634 1
Mo Mo3 4 0.0948 0.3047 0.9776 1
Mo Mo4 4 0.1686 0.8161 0.8208 1
Mo Mo5 4 0.3300 0.3196 0.6807 1
Mo Mo6 4 0.3998 0.1933 0.0218 1
P P7 4 0.0072 0.3249 0.3952 1
P P8 4 0.2394 0.9990 0.5423 1
P P9 4 0.2578 0.4964 0.9608 1
P P10 4 0.4913 0.1771 0.6080 1
P P11 4 0.4991 0.3977 0.2485 1
O O12 4 0.0052 0.2284 0.0298 1
O O13 4 0.0150 0.4984 0.9169 1
O O14 4 0.0182 0.2018 0.8393 1
O O15 4 0.0794 0.0064 0.2667 1
O O16 4 0.0827 0.3260 0.2073 1
O O17 4 0.0875 0.2588 0.3871 1
O O18 4 0.1452 0.0727 0.0166 1
O O19 4 0.1679 0.3753 0.0915 1
O O20 4 0.1795 0.3746 0.9199 1
O O21 4 0.2373 0.3937 0.3723 1
O O22 4 0.2382 0.9152 0.9550 1
O O23 4 0.2409 0.1295 0.2754 1
O O24 4 0.2572 0.5860 0.0459 1
O O25 4 0.2579 0.3758 0.7278 1
O O26 4 0.2637 0.1054 0.6312 1
O O27 4 0.3133 0.1312 0.0772 1
O O28 4 0.3305 0.1238 0.9059 1
O O29 4 0.3501 0.4184 0.9907 1
O O30 4 0.4132 0.4931 0.2261 1
O O31 4 0.4139 0.2445 0.6192 1
O O32 4 0.4164 0.1810 0.7968 1
O O33 4 0.4771 0.0039 0.5796 1
O O34 4 0.4855 0.2935 0.1613 1
O O35 4 0.4975 0.2672 0.9778 1
] | 2.537 | 0.038 | 0.509 | 0.0438 |
MP | La2Zn(SeO)2 | data_[La32Zn16Se32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [23.0685]
_cell_length_b [17.9883]
_cell_length_c [5.7770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [La2Zn(SeO)2]
_chemical_formula_sum '[La32 Zn16 Se32 O32]'
_cell_volume [2397.2328]
_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
[
La La0 16 0.1250 0.1823 0.7323 1
La La1 8 0.0000 0.1809 0.2248 1
La La2 8 0.2500 0.1815 0.2500 1
Zn Zn3 8 0.0697 0.0000 0.5000 1
Zn Zn4 8 0.1893 0.5000 0.5000 1
Se Se5 16 0.1264 0.0837 0.2392 1
Se Se6 8 0.0000 0.0847 0.7102 1
Se Se7 8 0.2500 0.0834 0.7500 1
O O8 16 0.0626 0.2492 0.9758 1
O O9 16 0.1876 0.2473 0.9948 1
] | 2.496 | 0.0 | 0.5052 | 0.0 |
MP | Sm3NbO7 | data_[Sm12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6038]
_cell_length_b [10.8323]
_cell_length_c [7.7228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3NbO7]
_chemical_formula_sum '[Sm12 Nb4 O28]'
_cell_volume [636.1026]
_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
[
Sm Sm0 8 0.2499 0.0227 0.9627 1
Sm Sm1 4 0.0148 0.7500 0.7983 1
Nb Nb2 4 0.0043 0.7500 0.2536 1
O O3 8 0.0362 0.6258 0.0488 1
O O4 8 0.0408 0.1118 0.5917 1
O O5 8 0.2431 0.1166 0.2316 1
O O6 4 0.2483 0.7500 0.3318 1
] | 2.771 | 0.003 | 0.5295 | 0.0058 |
MP | Li4Ti2Nb3Fe3O16 | data_[Li8Ti4Nb6Fe6O32]
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
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 [Cm]
_cell_length_a [10.6777]
_cell_length_b [6.0743]
_cell_length_c [9.8283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti2Nb3Fe3O16]
_chemical_formula_sum '[Li8 Ti4 Nb6 Fe6 O32]'
_cell_volume [637.2596]
_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 0.0008 0.0000 0.9963 1
Li Li1 2 0.1674 0.5000 0.3933 1
Li Li2 2 0.3379 0.0000 0.9031 1
Li Li3 2 0.4937 0.5000 0.4845 1
Ti Ti4 2 0.1732 0.5000 0.0087 1
Ti Ti5 2 0.3598 0.0000 0.4842 1
Nb Nb6 4 0.0947 0.2539 0.7190 1
Nb Nb7 2 0.1846 0.0000 0.2281 1
Fe Fe8 4 0.4179 0.2494 0.2085 1
Fe Fe9 2 0.3345 0.5000 0.7077 1
O O10 4 0.0986 0.2527 0.0929 1
O O11 4 0.2393 0.2768 0.8393 1
O O12 4 0.2570 0.2234 0.3530 1
O O13 4 0.4233 0.2464 0.5938 1
O O14 2 0.0077 0.0000 0.8090 1
O O15 2 0.0140 0.0000 0.2990 1
O O16 2 0.0167 0.5000 0.8429 1
O O17 2 0.1620 0.5000 0.5902 1
O O18 2 0.1652 0.0000 0.6030 1
O O19 2 0.3227 0.0000 0.0986 1
O O20 2 0.3323 0.5000 0.0888 1
O O21 2 0.4782 0.0000 0.3517 1
] | 0.264 | 0.082 | 0.1322 | 0.0798 |
MP | KSb5S8 | data_[K4Sb20S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.6486]
_cell_length_b [19.7189]
_cell_length_c [12.5725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.2896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [KSb5S8]
_chemical_formula_sum '[K4 Sb20 S32]'
_cell_volume [1560.7092]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.9218 0.0506 0.7344 1
K K1 2 0.9828 0.4465 0.9987 1
Sb Sb2 2 0.0011 0.1298 0.4723 1
Sb Sb3 2 0.1996 0.2622 0.9935 1
Sb Sb4 2 0.2059 0.2301 0.2996 1
Sb Sb5 2 0.3568 0.3694 0.7944 1
Sb Sb6 2 0.4194 0.4606 0.4524 1
Sb Sb7 2 0.4332 0.0447 0.2031 1
Sb Sb8 2 0.6008 0.1530 0.0359 1
Sb Sb9 2 0.6248 0.2159 0.7458 1
Sb Sb10 2 0.7891 0.2868 0.5504 1
Sb Sb11 2 0.8545 0.3504 0.2721 1
S S12 2 0.0005 0.1117 0.2776 1
S S13 2 0.0229 0.4600 0.2886 1
S S14 2 0.1831 0.2784 0.4712 1
S S15 2 0.2238 0.2268 0.8192 1
S S16 2 0.3621 0.0824 0.6939 1
S S17 2 0.3946 0.4048 0.9992 1
S S18 2 0.4318 0.3406 0.3406 1
S S19 2 0.4439 0.0374 0.0128 1
S S20 2 0.4515 0.4918 0.7856 1
S S21 2 0.5671 0.1975 0.2042 1
S S22 2 0.5771 0.1684 0.5459 1
S S23 2 0.7952 0.3234 0.7467 1
S S24 2 0.8143 0.0192 0.4253 1
S S25 2 0.8387 0.2933 0.0890 1
S S26 2 0.9745 0.3970 0.5845 1
S S27 2 0.9815 0.1625 0.9570 1
] | 1.592 | 0.0 | 0.406 | 0.0 |
MP | CeTmO3 | data_[Ce4Tm4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0266]
_cell_length_b [8.3954]
_cell_length_c [5.8096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeTmO3]
_chemical_formula_sum '[Ce4 Tm4 O12]'
_cell_volume [293.9371]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0547 0.7500 0.5139 1
Tm Tm1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1879 0.0671 0.3148 1
O O3 4 0.0587 0.2500 0.8700 1
] | 0.095 | 0.067 | 0.0619 | 0.0682 |
MP | K4CO4 | data_[K8C2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.9297]
_cell_length_b [8.1264]
_cell_length_c [6.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K4CO4]
_chemical_formula_sum '[K8 C2 O8]'
_cell_volume [316.3962]
_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 0.3176 0.2963 0.6782 1
K K1 2 0.1996 0.5000 0.0874 1
K K2 2 0.2976 0.0000 0.1150 1
C C3 2 0.1255 0.0000 0.4000 1
O O4 4 0.0489 0.1438 0.2258 1
O O5 2 0.0551 0.0000 0.5688 1
O O6 2 0.3539 0.0000 0.5780 1
] | 2.1 | 0.191 | 0.466 | 0.1509 |
MP | BaNaN | data_[Ba4Na4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8735]
_cell_length_b [4.3363]
_cell_length_c [6.5135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaNaN]
_chemical_formula_sum '[Ba4 Na4 N4]'
_cell_volume [278.8739]
_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 0.1534 0.2500 0.0314 1
Na Na1 4 0.0624 0.2500 0.5695 1
N N2 4 0.1017 0.7500 0.7589 1
] | 0.623 | 0.246 | 0.2363 | 0.1813 |
MP | Li5MnP3O11 | data_[Li10Mn2P6O22]
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 [P-1]
_cell_length_a [5.3780]
_cell_length_b [8.5745]
_cell_length_c [9.6337]
_cell_angle_alpha [84.5131]
_cell_angle_beta [88.6888]
_cell_angle_gamma [84.3468]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5MnP3O11]
_chemical_formula_sum '[Li10 Mn2 P6 O22]'
_cell_volume [440.0200]
_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 0.1718 0.6203 0.1535 1
Li Li1 2 0.2218 0.3370 0.3389 1
Li Li2 2 0.2873 0.6218 0.8330 1
Li Li3 2 0.3191 0.3853 0.6796 1
Li Li4 2 0.4887 0.9956 0.1591 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
Mn Mn6 1 0.5000 0.0000 0.5000 1
P P7 2 0.0376 0.9527 0.3115 1
P P8 2 0.2224 0.2977 0.0153 1
P P9 2 0.2699 0.6724 0.4783 1
O O10 2 0.0484 0.7416 0.9404 1
O O11 2 0.0525 0.8155 0.4402 1
O O12 2 0.1280 0.8693 0.1822 1
O O13 2 0.1801 0.6003 0.6190 1
O O14 2 0.2074 0.3997 0.8722 1
O O15 2 0.2280 0.0687 0.3377 1
O O16 2 0.2378 0.9839 0.6924 1
O O17 2 0.2863 0.5678 0.3575 1
O O18 2 0.3403 0.3831 0.1290 1
O O19 2 0.3697 0.1351 0.9948 1
O O20 2 0.4789 0.2538 0.5163 1
] | 4.267 | 0.054 | 0.6337 | 0.0577 |
MP | Rb5GaO4 | data_[Rb40Ga8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0708]
_cell_length_b [21.6203]
_cell_length_c [12.1017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb5GaO4]
_chemical_formula_sum '[Rb40 Ga8 O32]'
_cell_volume [1850.0219]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0670 0.6320 0.2041 1
Rb Rb1 8 0.0718 0.5029 0.6359 1
Rb Rb2 8 0.0792 0.5662 0.9316 1
Rb Rb3 8 0.1081 0.1761 0.8278 1
Rb Rb4 8 0.1138 0.2463 0.0830 1
Ga Ga5 8 0.1763 0.6250 0.4691 1
O O6 8 0.0940 0.1159 0.0384 1
O O7 8 0.2106 0.0537 0.4028 1
O O8 8 0.2447 0.1984 0.3910 1
O O9 8 0.2473 0.6307 0.6226 1
] | 2.182 | 0.0 | 0.4746 | 0.0 |
MP | Nd2RuO5 | data_[Nd8Ru4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6526]
_cell_length_b [3.9879]
_cell_length_c [11.5470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd2RuO5]
_chemical_formula_sum '[Nd8 Ru4 O20]'
_cell_volume [490.5386]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1017 0.2500 0.7308 1
Nd Nd1 4 0.1330 0.2500 0.0657 1
Ru Ru2 4 0.1885 0.2500 0.3823 1
O O3 4 0.0112 0.7500 0.0953 1
O O4 4 0.0330 0.2500 0.3002 1
O O5 4 0.2203 0.2500 0.5444 1
O O6 4 0.2256 0.7500 0.7294 1
O O7 4 0.2359 0.7500 0.3844 1
] | 0.018 | 0.088 | 0.0168 | 0.0842 |
MP | Na2ZnO2 | data_[Na8Zn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8248]
_cell_length_b [6.0412]
_cell_length_c [5.7940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnO2]
_chemical_formula_sum '[Na8 Zn4 O8]'
_cell_volume [272.9009]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0278 0.7421 0.0088 1
Na Na1 4 0.3243 0.1449 0.9287 1
Zn Zn2 4 0.3645 0.6064 0.8553 1
O O3 4 0.1485 0.0351 0.2514 1
O O4 4 0.4372 0.6223 0.1977 1
] | 1.457 | 0.0 | 0.3877 | 0.0 |
MP | AsPbF7 | data_[As2Pb2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7722]
_cell_length_b [7.4158]
_cell_length_c [7.6758]
_cell_angle_alpha [105.6672]
_cell_angle_beta [101.0739]
_cell_angle_gamma [90.8787]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsPbF7]
_chemical_formula_sum '[As2 Pb2 F14]'
_cell_volume [256.0331]
_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
[
As As0 2 0.3521 0.1894 0.2890 1
Pb Pb1 2 0.1819 0.3498 0.8045 1
F F2 2 0.0769 0.0601 0.3373 1
F F3 2 0.1394 0.1855 0.0688 1
F F4 2 0.2026 0.4016 0.3891 1
F F5 2 0.2781 0.5784 0.0854 1
F F6 2 0.3723 0.6804 0.7608 1
F F7 2 0.4364 0.7951 0.4901 1
F F8 2 0.4936 0.9771 0.1886 1
] | 4.065 | 0.0 | 0.6217 | 0.0 |
MP | Na2MnCl4 | data_[Na4Mn2Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.9666]
_cell_length_b [12.0494]
_cell_length_c [3.8785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Na2MnCl4]
_chemical_formula_sum '[Na4 Mn2 Cl8]'
_cell_volume [325.5726]
_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 0.0833 0.6813 0.5000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.1225 0.1950 0.0000 1
Cl Cl3 4 0.2376 0.9560 0.5000 1
] | 2.086 | 0.007 | 0.4645 | 0.0115 |
MP | Li4Mn(WO4)3 | data_[Li4Mn1W3O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.0496]
_cell_length_b [8.8894]
_cell_length_c [5.1558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li4Mn(WO4)3]
_chemical_formula_sum '[Li4 Mn1 W3 O12]'
_cell_volume [231.3665]
_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 0.2880 0.0000 1
Li Li1 1 0.0000 0.6577 0.5000 1
Li Li2 1 0.5000 0.1656 0.0000 1
Li Li3 1 0.5000 0.8050 0.5000 1
Mn Mn4 1 0.0000 0.8964 0.0000 1
W W5 1 0.0000 0.0676 0.5000 1
W W6 1 0.5000 0.3865 0.5000 1
W W7 1 0.5000 0.6002 0.0000 1
O O8 2 0.1921 0.1007 0.8135 1
O O9 2 0.2225 0.9266 0.3526 1
O O10 2 0.2558 0.2506 0.3548 1
O O11 2 0.2650 0.7319 0.8400 1
O O12 2 0.2970 0.5660 0.3147 1
O O13 2 0.3027 0.4193 0.8137 1
] | 1.969 | 0.049 | 0.4517 | 0.0535 |
MP | Na2SO5 | data_[Na8S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.5151]
_cell_length_b [14.3867]
_cell_length_c [5.6531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2SO5]
_chemical_formula_sum '[Na8 S4 O20]'
_cell_volume [529.8676]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.0000 0.3048 0.7500 1
S S2 4 0.0000 0.1830 0.2500 1
O O3 16 0.1790 0.1389 0.0723 1
O O4 4 0.0000 0.1404 0.7500 1
] | 0.222 | 0.947 | 0.1167 | 0.44 |
MP | K2LaTa5O15 | data_[K4La2Ta10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.7152]
_cell_length_b [12.7152]
_cell_length_c [3.9526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K2LaTa5O15]
_chemical_formula_sum '[K4 La2 Ta10 O30]'
_cell_volume [639.0421]
_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 0.1710 0.3290 0.0000 1
La La1 2 0.0000 0.0000 0.0000 1
Ta Ta2 8 0.0752 0.7854 0.5000 1
Ta Ta3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0026 0.3429 0.5000 1
O O5 8 0.0626 0.1328 0.5000 1
O O6 8 0.0754 0.8035 0.0000 1
O O7 4 0.2150 0.7150 0.5000 1
O O8 2 0.0000 0.5000 0.0000 1
] | 2.585 | 0.0 | 0.5133 | 0.0 |
MP | Zn(GaS2)2 | data_[Zn1Ga2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.2426]
_cell_length_b [5.2426]
_cell_length_c [5.4555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Zn(GaS2)2]
_chemical_formula_sum '[Zn1 Ga2 S4]'
_cell_volume [149.9429]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.5000 0.5000 1
S S2 4 0.2622 0.2622 0.2452 1
] | 1.933 | 0.009 | 0.4476 | 0.014 |
MP | MnRe(CO)10 | data_[Mn4Re4C40O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [18.2274]
_cell_length_b [7.2941]
_cell_length_c [14.8340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MnRe(CO)10]
_chemical_formula_sum '[Mn4 Re4 C40 O40]'
_cell_volume [1580.7069]
_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 0.0706 0.2332 0.9728 1
Re Re1 4 0.0697 0.7668 0.4731 1
C C2 4 0.0231 0.3350 0.1647 1
C C3 4 0.0239 0.0124 0.4015 1
C C4 4 0.0270 0.0045 0.9063 1
C C5 4 0.0297 0.6572 0.6749 1
C C6 4 0.1015 0.4659 0.0384 1
C C7 4 0.1040 0.5171 0.5432 1
C C8 4 0.1465 0.1230 0.1135 1
C C9 4 0.1526 0.8849 0.6240 1
C C10 4 0.1573 0.2396 0.9490 1
C C11 4 0.1619 0.7599 0.4478 1
O O12 4 0.0006 0.8640 0.1386 1
O O13 4 0.0037 0.1527 0.6439 1
O O14 4 0.0823 0.3937 0.2515 1
O O15 4 0.0893 0.5991 0.7620 1
O O16 4 0.1206 0.6112 0.0776 1
O O17 4 0.1230 0.3717 0.5823 1
O O18 4 0.1941 0.0534 0.2008 1
O O19 4 0.1998 0.9550 0.7113 1
O O20 4 0.2138 0.2445 0.9356 1
O O21 4 0.2186 0.7551 0.4343 1
] | 2.514 | 0.421 | 0.5068 | 0.2637 |
MP | U7V5Ag3O35 | data_[U7V5Ag3O35]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.3674]
_cell_length_b [7.3357]
_cell_length_c [15.0504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [U7V5Ag3O35]
_chemical_formula_sum '[U7 V5 Ag3 O35]'
_cell_volume [813.3896]
_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
[
U U0 1 0.0000 0.0000 0.8579 1
U U1 1 0.0001 0.5000 0.7239 1
U U2 1 0.0002 0.0000 0.1440 1
U U3 1 0.0002 0.5000 0.4375 1
U U4 1 0.4992 0.0000 0.2752 1
U U5 1 0.4992 0.5000 0.0012 1
U U6 1 0.5000 0.0000 0.5623 1
V V7 1 0.0001 0.0000 0.3671 1
V V8 1 0.4999 0.0000 0.0565 1
V V9 1 0.5000 0.5000 0.5000 1
V V10 1 0.9999 0.5000 0.9437 1
V V11 1 1.0000 0.0000 0.6326 1
Ag Ag12 2 0.5000 0.2335 0.7922 1
Ag Ag13 1 0.7697 0.5000 0.2083 1
O O14 2 0.0000 0.1816 0.7072 1
O O15 2 0.5001 0.2993 0.5637 1
O O16 2 0.5001 0.1977 0.9937 1
O O17 2 0.5034 0.2455 0.2749 1
O O18 2 0.9955 0.2476 0.1500 1
O O19 2 0.9999 0.3224 0.8660 1
O O20 2 0.9999 0.1987 0.4305 1
O O21 1 0.0000 0.0000 0.9978 1
O O22 1 0.0005 0.5000 0.5670 1
O O23 1 0.1807 0.0000 0.2927 1
O O24 1 0.1979 0.5000 0.0047 1
O O25 1 0.1989 0.0000 0.5702 1
O O26 1 0.2468 0.5000 0.7256 1
O O27 1 0.2506 0.0000 0.8488 1
O O28 1 0.3028 0.5000 0.4371 1
O O29 1 0.3225 0.0000 0.1330 1
O O30 1 0.4994 0.5000 0.8746 1
O O31 1 0.4999 0.0000 0.4341 1
O O32 1 0.5000 0.0000 0.6884 1
O O33 1 0.5083 0.5000 0.1235 1
O O34 1 0.6773 0.0000 0.1331 1
O O35 1 0.6969 0.5000 0.4367 1
O O36 1 0.7494 0.0000 0.8488 1
O O37 1 0.7531 0.5000 0.7256 1
O O38 1 0.8011 0.0000 0.5702 1
O O39 1 0.8025 0.5000 0.0055 1
O O40 1 0.8195 0.0000 0.2926 1
O O41 1 0.9925 0.5000 0.3149 1
] | 1.079 | 0.008 | 0.3289 | 0.0128 |
MP | Ag3AuSeS | data_[Ag24Au8Se8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [10.0036]
_cell_length_b [10.0036]
_cell_length_c [10.0036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Ag3AuSeS]
_chemical_formula_sum '[Ag24 Au8 Se8 S8]'
_cell_volume [1001.0912]
_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
[
Ag Ag0 12 0.0000 0.2500 0.3806 1
Ag Ag1 12 0.0000 0.2500 0.8734 1
Au Au2 8 0.1226 0.1226 0.1226 1
Se Se3 8 0.2333 0.7333 0.7667 1
S S4 8 0.0142 0.4858 0.5142 1
] | 0.095 | 0.095 | 0.0619 | 0.0893 |
MP | AsRhS | data_[As4Rh4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.8517]
_cell_length_b [5.8517]
_cell_length_c [5.8517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [AsRhS]
_chemical_formula_sum '[As4 Rh4 S4]'
_cell_volume [200.3723]
_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
[
As As0 4 0.1162 0.8838 0.3838 1
Rh Rh1 4 0.0031 0.4969 0.5031 1
S S2 4 0.1132 0.6132 0.8868 1
] | 1.224 | 0.0 | 0.3529 | 0.0 |
MP | Li3Cr2(AsO4)3 | data_[Li24Cr16As24O96]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.1365]
_cell_length_b [12.1365]
_cell_length_c [12.1365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li3Cr2(AsO4)3]
_chemical_formula_sum '[Li24 Cr16 As24 O96]'
_cell_volume [1787.6475]
_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 24 0.0000 0.2500 0.1250 1
Cr Cr1 16 0.0000 0.0000 0.0000 1
As As2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0336 0.0511 0.6539 1
] | 2.67 | 0.015 | 0.5208 | 0.021 |
MP | K2LiLaCl6 | data_[K8Li4La4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6559]
_cell_length_b [10.6559]
_cell_length_c [10.6559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiLaCl6]
_chemical_formula_sum '[K8 Li4 La4 Cl24]'
_cell_volume [1209.9726]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
La La2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2589 1
] | 4.554 | 0.072 | 0.6498 | 0.0722 |
MP | Li5Cr2P2(CO7)2 | data_[Li5Cr2P2C2O14]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0721]
_cell_length_b [6.4371]
_cell_length_c [8.5926]
_cell_angle_alpha [92.6960]
_cell_angle_beta [94.2991]
_cell_angle_gamma [92.3108]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Cr2P2(CO7)2]
_chemical_formula_sum '[Li5 Cr2 P2 C2 O14]'
_cell_volume [279.1768]
_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 0.2260 0.5331 0.7893 1
Li Li1 1 0.2421 0.0506 0.7252 1
Li Li2 1 0.6328 0.9680 0.2570 1
Li Li3 1 0.7626 0.2468 0.8920 1
Li Li4 1 0.7837 0.4824 0.2234 1
Cr Cr5 1 0.2011 0.2390 0.3437 1
Cr Cr6 1 0.7908 0.7504 0.6658 1
P P7 1 0.2696 0.7449 0.4239 1
P P8 1 0.7152 0.2405 0.5842 1
C C9 1 0.2882 0.2652 0.0357 1
C C10 1 0.7225 0.7431 0.9474 1
O O11 1 0.0398 0.2721 0.0567 1
O O12 1 0.1484 0.5477 0.3356 1
O O13 1 0.1541 0.7726 0.5875 1
O O14 1 0.2179 0.9274 0.3187 1
O O15 1 0.3722 0.2730 0.8963 1
O O16 1 0.4123 0.2328 0.5801 1
O O17 1 0.4617 0.2514 0.1553 1
O O18 1 0.5270 0.7493 0.8353 1
O O19 1 0.5783 0.7363 0.4567 1
O O20 1 0.6848 0.7330 0.0903 1
O O21 1 0.8071 0.2173 0.4179 1
O O22 1 0.8266 0.0662 0.6923 1
O O23 1 0.8339 0.4405 0.6799 1
O O24 1 0.9564 0.7481 0.8909 1
] | 1.011 | 0.054 | 0.3169 | 0.0577 |
MP | LuTiClO3 | data_[Lu4Ti4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8446]
_cell_length_b [3.8653]
_cell_length_c [9.6755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LuTiClO3]
_chemical_formula_sum '[Lu4 Ti4 Cl4 O12]'
_cell_volume [352.4455]
_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
[
Lu Lu0 4 0.2237 0.5000 0.2046 1
Ti Ti1 4 0.1167 0.0000 0.4266 1
Cl Cl2 4 0.1156 0.5000 0.9074 1
O O3 4 0.0793 0.0000 0.6277 1
O O4 4 0.1527 0.0000 0.2462 1
O O5 4 0.1679 0.5000 0.4320 1
] | 3.07 | 0.0 | 0.5537 | 0.0 |
MP | Ca4Al5FeSi6(HO13)2 | data_[Ca4Al5Fe1Si6H2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.9763]
_cell_length_b [5.6800]
_cell_length_c [10.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca4Al5FeSi6(HO13)2]
_chemical_formula_sum '[Ca4 Al5 Fe1 Si6 H2 O26]'
_cell_volume [473.1001]
_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 0.2398 0.5000 0.8434 1
Ca Ca1 1 0.3906 0.5000 0.5770 1
Ca Ca2 1 0.6080 0.0000 0.4219 1
Ca Ca3 1 0.7593 0.0000 0.1536 1
Al Al4 2 0.0009 0.2494 0.5004 1
Al Al5 2 0.9965 0.2499 0.9983 1
Al Al6 1 0.7109 0.0000 0.7745 1
Fe Fe7 1 0.2907 0.5000 0.2208 1
Si Si8 1 0.1814 0.0000 0.3170 1
Si Si9 1 0.3224 0.0000 0.7261 1
Si Si10 1 0.3372 0.0000 0.0470 1
Si Si11 1 0.6606 0.5000 0.9512 1
Si Si12 1 0.6856 0.5000 0.2755 1
Si Si13 1 0.8169 0.5000 0.6842 1
H H14 1 0.0613 0.5000 0.3267 1
H H15 1 0.9395 0.0000 0.6741 1
O O16 2 0.2104 0.2350 0.6562 1
O O17 2 0.2308 0.2441 0.0400 1
O O18 2 0.3023 0.2315 0.3564 1
O O19 2 0.7006 0.2627 0.6504 1
O O20 2 0.7632 0.2531 0.9548 1
O O21 2 0.7943 0.2623 0.3424 1
O O22 1 0.0398 0.0000 0.1439 1
O O23 1 0.0462 0.5000 0.1277 1
O O24 1 0.0617 0.0000 0.4033 1
O O25 1 0.0819 0.5000 0.4288 1
O O26 1 0.3658 0.0000 0.8989 1
O O27 1 0.4823 0.5000 0.8201 1
O O28 1 0.4904 0.0000 0.7053 1
O O29 1 0.5148 0.0000 0.1790 1
O O30 1 0.5255 0.5000 0.3085 1
O O31 1 0.6331 0.5000 0.1008 1
O O32 1 0.9192 0.0000 0.5723 1
O O33 1 0.9367 0.5000 0.5966 1
O O34 1 0.9398 0.0000 0.8681 1
O O35 1 0.9603 0.5000 0.8559 1
] | 2.714 | 0.015 | 0.5246 | 0.021 |
MP | CeTh3O8 | data_[Ce3Th9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9520]
_cell_length_b [3.9520]
_cell_length_c [38.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CeTh3O8]
_chemical_formula_sum '[Ce3 Th9 O24]'
_cell_volume [522.4379]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 3 0.0000 0.0000 0.0000 1
Th Th1 6 0.0000 0.0000 0.2512 1
Th Th2 3 -0.0000 -0.0000 0.5000 1
O O3 6 0.0000 0.0000 0.0610 1
O O4 6 0.0000 0.0000 0.1879 1
O O5 6 0.0000 0.0000 0.3136 1
O O6 6 0.0000 0.0000 0.4367 1
] | 2.122 | 0.004 | 0.4683 | 0.0073 |
MP | Pr3Bi4Au3 | data_[Pr12Bi16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.3759]
_cell_length_b [10.3759]
_cell_length_c [10.3759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr3Bi4Au3]
_chemical_formula_sum '[Pr12 Bi16 Au12]'
_cell_volume [1117.0641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 12 0.0000 0.2500 0.8750 1
Bi Bi1 16 0.0881 0.4119 0.5881 1
Au Au2 12 0.0000 0.2500 0.3750 1
] | 0.337 | 0.0 | 0.157 | 0.0 |
MP | TaBi4ClO8 | data_[Ta4Bi16Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.5244]
_cell_length_b [5.5898]
_cell_length_c [29.4257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [TaBi4ClO8]
_chemical_formula_sum '[Ta4 Bi16 Cl4 O32]'
_cell_volume [908.6668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0114 0.2500 1
Bi Bi1 8 0.0103 0.0227 0.5687 1
Bi Bi2 8 0.0232 0.4366 0.3428 1
Cl Cl3 4 0.0000 0.5000 0.0000 1
O O4 8 0.1002 0.0615 0.3147 1
O O5 8 0.2442 0.2309 0.1068 1
O O6 8 0.2465 0.2909 0.2349 1
O O7 8 0.2472 0.2622 0.8945 1
] | 1.34 | 0.0 | 0.3707 | 0.0 |
MP | Rb2Cd2O3 | data_[Rb4Cd4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6260]
_cell_length_b [6.8382]
_cell_length_c [7.1048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Cd2O3]
_chemical_formula_sum '[Rb4 Cd4 O6]'
_cell_volume [286.3783]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1725 0.1473 0.4166 1
Cd Cd1 4 0.3365 0.6208 0.5775 1
O O2 4 0.3893 0.6181 0.2821 1
O O3 2 0.0000 0.0000 0.0000 1
] | 1.097 | 0.0 | 0.332 | 0.0 |
MP | KHgC3(SN)3 | data_[K4Hg4C12S12N12]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0706]
_cell_length_b [4.1073]
_cell_length_c [22.3053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KHgC3(SN)3]
_chemical_formula_sum '[K4 Hg4 C12 S12 N12]'
_cell_volume [945.7420]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4052 0.7109 0.3098 1
Hg Hg1 4 0.1448 0.7105 0.9603 1
C C2 4 0.0972 0.2465 0.6981 1
C C3 4 0.2839 0.7321 0.1269 1
C C4 4 0.3588 0.2441 0.4441 1
S S5 4 0.0571 0.6582 0.8321 1
S S6 4 0.1270 0.7344 0.5681 1
S S7 4 0.3309 0.2176 0.0091 1
N N8 4 0.2086 0.1961 0.2236 1
N N9 4 0.3792 0.2133 0.3983 1
N N10 4 0.3954 0.7084 0.1693 1
] | 1.915 | 0.143 | 0.4456 | 0.1217 |
MP | H16RhN5(ClO4)2 | data_[H64Rh4N20Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
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_12_12_1]
_cell_length_a [8.1729]
_cell_length_b [10.3625]
_cell_length_c [15.4460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16RhN5(ClO4)2]
_chemical_formula_sum '[H64 Rh4 N20 Cl8 O32]'
_cell_volume [1308.1471]
_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
[
H H0 4 0.0052 0.1426 0.7425 1
H H1 4 0.0130 0.9884 0.4113 1
H H2 4 0.0643 0.7589 0.8204 1
H H3 4 0.0966 0.3856 0.0330 1
H H4 4 0.1053 0.8755 0.4659 1
H H5 4 0.1218 0.7172 0.0361 1
H H6 4 0.1342 0.2349 0.6882 1
H H7 4 0.1515 0.1399 0.5340 1
H H8 4 0.1660 0.8904 0.6857 1
H H9 4 0.1695 0.4418 0.7901 1
H H10 4 0.1935 0.3496 0.8756 1
H H11 4 0.2000 0.5166 0.3647 1
H H12 4 0.2023 0.9986 0.1568 1
H H13 4 0.2082 0.7491 0.9427 1
H H14 4 0.2361 0.3793 0.4972 1
H H15 4 0.2492 0.1151 0.0900 1
Rh Rh16 4 0.0145 0.0596 0.5787 1
N N17 4 0.0091 0.9389 0.4688 1
N N18 4 0.0235 0.1887 0.6847 1
N N19 4 0.1637 0.6755 0.9803 1
N N20 4 0.1862 0.4438 0.8557 1
N N21 4 0.2016 0.9468 0.6346 1
Cl Cl22 4 0.0010 0.0705 0.9193 1
Cl Cl23 4 0.0045 0.2447 0.2856 1
O O24 4 0.0156 0.8684 0.1697 1
O O25 4 0.0176 0.7604 0.3070 1
O O26 4 0.0185 0.4793 0.5098 1
O O27 4 0.0403 0.0002 0.8392 1
O O28 4 0.1183 0.6532 0.1807 1
O O29 4 0.1353 0.1602 0.9394 1
O O30 4 0.1494 0.6443 0.5935 1
O O31 4 0.1683 0.1940 0.3045 1
] | 3.579 | 0.499 | 0.5906 | 0.2954 |
MP | LiMnF3 | data_[Li8Mn8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9408]
_cell_length_b [9.2458]
_cell_length_c [5.5718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li8 Mn8 F24]'
_cell_volume [504.3195]
_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 8 0.1937 0.4113 0.7942 1
Mn Mn1 4 0.0000 0.0957 0.7500 1
Mn Mn2 4 0.0000 0.2973 0.2500 1
F F3 8 0.1078 0.0899 0.1259 1
F F4 8 0.1137 0.2530 0.6039 1
F F5 8 0.1375 0.4244 0.1018 1
] | 3.629 | 0.03 | 0.594 | 0.0364 |
MP | Ir3(CO)8 | data_[Ir12C32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
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 [9.8353]
_cell_length_b [9.8716]
_cell_length_c [15.9017]
_cell_angle_alpha [100.4861]
_cell_angle_beta [97.7251]
_cell_angle_gamma [119.1932]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ir3(CO)8]
_chemical_formula_sum '[Ir12 C32 O32]'
_cell_volume [1279.7066]
_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
[
Ir Ir0 2 0.1639 0.9165 0.7493 1
Ir Ir1 2 0.2689 0.2475 0.7859 1
Ir Ir2 2 0.2731 0.0789 0.6216 1
Ir Ir3 2 0.4331 0.6841 0.2510 1
Ir Ir4 2 0.4604 0.1535 0.8782 1
Ir Ir5 2 0.4629 0.9830 0.7144 1
C C6 2 0.0320 0.8654 0.8297 1
C C7 2 0.0376 0.7026 0.6711 1
C C8 2 0.0710 0.0372 0.6774 1
C C9 2 0.1549 0.8895 0.5236 1
C C10 2 0.1596 0.2613 0.8731 1
C C11 2 0.2087 0.6017 0.2053 1
C C12 2 0.2398 0.4008 0.7398 1
C C13 2 0.2829 0.2209 0.5531 1
C C14 2 0.3292 0.7723 0.0537 1
C C15 2 0.3378 0.9968 0.2392 1
C C16 2 0.3566 0.8940 0.8227 1
C C17 2 0.3659 0.1327 0.9768 1
C C18 2 0.3889 0.7856 0.6270 1
C C19 2 0.3965 0.5051 0.2935 1
C C20 2 0.4716 0.8617 0.3716 1
C C21 2 0.4873 0.6013 0.1289 1
O O22 2 0.0423 0.4238 0.3800 1
O O23 2 0.0463 0.1627 0.1205 1
O O24 2 0.0624 0.9977 0.3558 1
O O25 2 0.0745 0.5536 0.1804 1
O O26 2 0.0771 0.7698 0.4669 1
O O27 2 0.0957 0.2693 0.9290 1
O O28 2 0.1991 0.7221 0.0131 1
O O29 2 0.2143 0.4870 0.7095 1
O O30 2 0.2196 0.9881 0.2097 1
O O31 2 0.2978 0.3122 0.5131 1
O O32 2 0.3054 0.1119 0.0346 1
O O33 2 0.3475 0.6681 0.5738 1
O O34 2 0.3507 0.7917 0.8549 1
O O35 2 0.3754 0.3935 0.3172 1
O O36 2 0.3971 0.8474 0.4269 1
O O37 2 0.4164 0.4729 0.0740 1
] | 2.442 | 0.203 | 0.5002 | 0.1577 |
MP | MgMn2O4 | data_[Mg8Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0422]
_cell_length_b [5.6993]
_cell_length_c [10.9018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgMn2O4]
_chemical_formula_sum '[Mg8 Mn16 O32]'
_cell_volume [623.9348]
_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 4 0.0000 0.0124 0.7500 1
Mg Mg1 4 0.2500 0.2500 0.0000 1
Mn Mn2 8 0.0280 0.2518 0.4823 1
Mn Mn3 8 0.2229 0.4916 0.7355 1
O O4 8 0.0997 0.0140 0.0791 1
O O5 8 0.1113 0.4857 0.0660 1
O O6 8 0.1411 0.2372 0.3170 1
O O7 8 0.1494 0.2288 0.8279 1
] | 1.2 | 0.05 | 0.3491 | 0.0544 |
MP | Fe4OF7 | data_[Fe16O4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [6.8998]
_cell_length_b [6.3854]
_cell_length_c [13.6240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe4OF7]
_chemical_formula_sum '[Fe16 O4 F28]'
_cell_volume [600.2556]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.2301 0.2448 1
Fe Fe1 4 0.5000 0.2285 0.4941 1
Fe Fe2 2 0.0000 0.0000 0.0049 1
Fe Fe3 2 0.0000 0.0000 0.5035 1
Fe Fe4 2 0.5000 0.0000 0.2526 1
Fe Fe5 2 0.5000 0.0000 0.7547 1
O O6 2 0.0000 0.0000 0.1514 1
O O7 2 0.5000 0.0000 0.3999 1
F F8 8 0.2064 0.2468 0.4999 1
F F9 8 0.2933 0.2449 0.7497 1
F F10 2 0.0000 0.0000 0.3544 1
F F11 2 0.0000 0.0000 0.6531 1
F F12 2 0.0000 0.0000 0.8457 1
F F13 2 0.5000 0.0000 0.0949 1
F F14 2 0.5000 0.0000 0.6047 1
F F15 2 0.5000 0.0000 0.9041 1
] | 0.789 | 0.087 | 0.2737 | 0.0835 |
MP | Sr(IO3)2 | data_[Sr4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3177]
_cell_length_b [8.1596]
_cell_length_c [8.1976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr(IO3)2]
_chemical_formula_sum '[Sr4 I8 O24]'
_cell_volume [647.1388]
_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 0.0000 0.3431 0.2500 1
I I1 8 0.1850 0.0272 0.7071 1
O O2 8 0.0830 0.1606 0.0818 1
O O3 8 0.1388 0.4456 0.6339 1
O O4 8 0.1869 0.1006 0.4957 1
] | 3.526 | 0.0 | 0.587 | 0.0 |
MP | UH4C2SeN4O7 | data_[U2H8C4Se2N8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
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 [6.3885]
_cell_length_b [13.6436]
_cell_length_c [6.5422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [UH4C2SeN4O7]
_chemical_formula_sum '[U2 H8 C4 Se2 N8 O14]'
_cell_volume [544.9325]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.2369 0.7500 0.7389 1
H H1 4 0.2698 0.5419 0.1400 1
H H2 4 0.2983 0.0883 0.1734 1
C C3 4 0.4185 0.5091 0.7197 1
Se Se4 2 0.0706 0.7500 0.1672 1
N N5 4 0.3358 0.0859 0.6827 1
N N6 4 0.3657 0.0198 0.1941 1
O O7 4 0.1412 0.6554 0.0205 1
O O8 4 0.2775 0.5770 0.6657 1
O O9 2 0.0501 0.2500 0.4050 1
O O10 2 0.2856 0.7500 0.4037 1
O O11 2 0.4703 0.2500 0.1217 1
] | 0.498 | 0.46 | 0.2045 | 0.2799 |
MP | VN3Cl5 | data_[V4N12Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6180]
_cell_length_b [10.8560]
_cell_length_c [7.5184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VN3Cl5]
_chemical_formula_sum '[V4 N12 Cl20]'
_cell_volume [1111.5008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1094 0.2500 0.2448 1
N N1 8 0.1428 0.5075 0.8577 1
N N2 4 0.0842 0.2500 0.4797 1
Cl Cl3 8 0.1166 0.0434 0.2806 1
Cl Cl4 4 0.0198 0.7500 0.9218 1
Cl Cl5 4 0.1494 0.2500 0.6558 1
Cl Cl6 4 0.2474 0.2500 0.0960 1
] | 0.29 | 1.415 | 0.1413 | 0.5506 |
MP | Nd3Se3N | data_[Nd12Se12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7226]
_cell_length_b [4.1535]
_cell_length_c [13.5050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3Se3N]
_chemical_formula_sum '[Nd12 Se12 N4]'
_cell_volume [713.6527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0287 0.2500 0.6549 1
Nd Nd1 4 0.0868 0.2500 0.1315 1
Nd Nd2 4 0.2211 0.2500 0.3680 1
Se Se3 4 0.0789 0.2500 0.8923 1
Se Se4 4 0.1376 0.7500 0.5022 1
Se Se5 4 0.2378 0.7500 0.1982 1
N N6 4 0.0546 0.2500 0.2975 1
] | 0.941 | 0.0 | 0.3039 | 0.0 |
MP | Cr2AsC10ClO10 | data_[Cr8As4C40Cl4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
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 [P2_1/c]
_cell_length_a [7.1020]
_cell_length_b [11.6111]
_cell_length_c [21.6717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr2AsC10ClO10]
_chemical_formula_sum '[Cr8 As4 C40 Cl4 O40]'
_cell_volume [1700.5690]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.1344 0.6446 0.7143 1
Cr Cr1 4 0.2426 0.2445 0.4801 1
As As2 4 0.0010 0.7344 0.1233 1
C C3 4 0.0461 0.2422 0.5254 1
C C4 4 0.0497 0.7495 0.7695 1
C C5 4 0.1204 0.0720 0.8062 1
C C6 4 0.2108 0.5373 0.6584 1
C C7 4 0.2284 0.0910 0.9744 1
C C8 4 0.2419 0.5415 0.7855 1
C C9 4 0.2601 0.0795 0.4850 1
C C10 4 0.3849 0.7230 0.7343 1
C C11 4 0.4438 0.2424 0.0621 1
C C12 4 0.4455 0.2488 0.9384 1
Cl Cl13 4 0.1406 0.5598 0.1422 1
O O14 4 0.0056 0.1882 0.1981 1
O O15 4 0.0670 0.7415 0.9460 1
O O16 4 0.2272 0.5091 0.4720 1
O O17 4 0.2540 0.0284 0.1248 1
O O18 4 0.2731 0.5200 0.9887 1
O O19 4 0.2763 0.0301 0.8185 1
O O20 4 0.3100 0.0205 0.3286 1
O O21 4 0.4310 0.7410 0.5861 1
O O22 4 0.4349 0.7347 0.3880 1
O O23 4 0.4635 0.2304 0.2533 1
] | 1.786 | 0.538 | 0.4305 | 0.3103 |
MP | CaP | data_[Ca6P6]
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
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6621]
_cell_length_b [7.6621]
_cell_length_c [5.7214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CaP]
_chemical_formula_sum '[Ca6 P6]'
_cell_volume [290.8871]
_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
[
Ca Ca0 3 0.0000 0.3088 0.0000 1
Ca Ca1 3 0.0000 0.6433 0.5000 1
P P2 4 0.3333 0.6667 0.2017 1
P P3 2 0.0000 0.0000 0.3033 1
] | 0.344 | 0.0 | 0.1593 | 0.0 |
MP | K4Mo6Se2O33 | data_[K4Mo6Se2O33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8134]
_cell_length_b [10.1173]
_cell_length_c [10.1734]
_cell_angle_alpha [66.1941]
_cell_angle_beta [76.2722]
_cell_angle_gamma [76.7684]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4Mo6Se2O33]
_chemical_formula_sum '[K4 Mo6 Se2 O33]'
_cell_volume [797.1649]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0665 0.1224 0.1432 1
K K1 1 0.4952 0.2904 0.7125 1
K K2 1 0.5044 0.7105 0.2883 1
K K3 1 0.9351 0.8730 0.8577 1
Mo Mo4 1 0.3244 0.4369 0.0974 1
Mo Mo5 1 0.3254 0.0968 0.4402 1
Mo Mo6 1 0.3620 0.7032 0.7055 1
Mo Mo7 1 0.6392 0.2972 0.2948 1
Mo Mo8 1 0.6755 0.9043 0.5603 1
Mo Mo9 1 0.6761 0.5639 0.9030 1
Se Se10 1 0.4231 0.8969 0.8962 1
Se Se11 1 0.5770 0.1036 0.1043 1
O O12 1 0.0724 0.3281 0.7454 1
O O13 1 0.0929 0.5647 0.4726 1
O O14 1 0.1154 0.6923 0.4071 1
O O15 1 0.1526 0.3936 0.0821 1
O O16 1 0.1539 0.0755 0.4016 1
O O17 1 0.1617 0.7147 0.7164 1
O O18 1 0.2595 0.1648 0.5782 1
O O19 1 0.2604 0.5765 0.1633 1
O O20 1 0.2890 0.8415 0.8418 1
O O21 1 0.3260 0.9940 0.9946 1
O O22 1 0.3839 0.2785 0.2795 1
O O23 1 0.4110 0.5507 0.8940 1
O O24 1 0.4125 0.8941 0.5531 1
O O25 1 0.4431 0.5977 0.5979 1
O O26 1 0.4612 0.0052 0.2540 1
O O27 1 0.4632 0.2539 0.0071 1
O O28 1 0.5370 0.7468 0.9934 1
O O29 1 0.5384 0.9956 0.7466 1
O O30 1 0.5580 0.4035 0.4016 1
O O31 1 0.5879 0.1069 0.4473 1
O O32 1 0.5903 0.4494 0.1058 1
O O33 1 0.6165 0.7222 0.7211 1
O O34 1 0.6738 0.0065 0.0060 1
O O35 1 0.7112 0.1590 0.1586 1
O O36 1 0.7424 0.4249 0.8360 1
O O37 1 0.7425 0.8358 0.4229 1
O O38 1 0.8396 0.2847 0.2842 1
O O39 1 0.8465 0.9254 0.5997 1
O O40 1 0.8471 0.6077 0.9191 1
O O41 1 0.8983 0.6764 0.2127 1
O O42 1 0.9163 0.2292 0.6836 1
O O43 1 0.9713 0.7764 0.1901 1
O O44 1 0.9966 0.2227 0.7769 1
] | 0.441 | 0.443 | 0.1886 | 0.2729 |
MP | CoSi2N3 | data_[Co4Si8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.2165]
_cell_length_b [5.3986]
_cell_length_c [4.8265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CoSi2N3]
_chemical_formula_sum '[Co4 Si8 N12]'
_cell_volume [240.1474]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.3971 0.5002 1
Si Si1 8 0.1690 0.1584 0.0063 1
N N2 8 0.1946 0.1441 0.6445 1
N N3 4 0.0000 0.2524 0.1101 1
] | 0.452 | 0.238 | 0.1918 | 0.177 |
MP | NbNi3(PO4)4 | data_[Nb1Ni3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9116]
_cell_length_b [5.8961]
_cell_length_c [10.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbNi3(PO4)4]
_chemical_formula_sum '[Nb1 Ni3 P4 O16]'
_cell_volume [289.7343]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0268 0.5000 0.7237 1
Ni Ni1 1 0.4573 0.5000 0.2306 1
Ni Ni2 1 0.5420 0.0000 0.7778 1
Ni Ni3 1 0.9689 0.0000 0.2694 1
P P4 1 0.0696 0.0000 0.5906 1
P P5 1 0.4063 0.0000 0.0978 1
P P6 1 0.6043 0.5000 0.9124 1
P P7 1 0.9161 0.5000 0.3926 1
O O8 2 0.2120 0.2064 0.6735 1
O O9 2 0.2636 0.2047 0.1687 1
O O10 2 0.7500 0.3012 0.8314 1
O O11 2 0.7652 0.2939 0.3308 1
O O12 1 0.1635 0.0000 0.4489 1
O O13 1 0.2219 0.5000 0.3902 1
O O14 1 0.2991 0.5000 0.8725 1
O O15 1 0.3433 0.0000 0.9466 1
O O16 1 0.6629 0.5000 0.0577 1
O O17 1 0.7176 0.0000 0.1123 1
O O18 1 0.7671 0.0000 0.6152 1
O O19 1 0.8519 0.5000 0.5528 1
] | 0.001 | 0.087 | 0.0017 | 0.0835 |
MP | CaU2Si2(HO3)4 | data_[Ca2U4Si4H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8596]
_cell_length_b [7.0350]
_cell_length_c [13.6541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaU2Si2(HO3)4]
_chemical_formula_sum '[Ca2 U4 Si4 H8 O24]'
_cell_volume [655.6732]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3197 0.1193 0.7626 1
U U1 2 0.1205 0.9396 0.0086 1
U U2 2 0.1419 0.9551 0.4982 1
Si Si3 2 0.3250 0.4533 0.5490 1
Si Si4 2 0.3388 0.4471 0.0386 1
H H5 2 0.0236 0.7381 0.2647 1
H H6 2 0.2381 0.5230 0.6960 1
H H7 2 0.4092 0.6007 0.3548 1
H H8 2 0.4722 0.5012 0.8907 1
O O9 2 0.0942 0.9573 0.3637 1
O O10 2 0.1223 0.9667 0.8747 1
O O11 2 0.1231 0.9168 0.1400 1
O O12 2 0.1787 0.9548 0.6365 1
O O13 2 0.1821 0.2767 0.5091 1
O O14 2 0.1832 0.6173 0.9989 1
O O15 2 0.1840 0.6326 0.5118 1
O O16 2 0.1904 0.2620 0.0191 1
O O17 2 0.3432 0.4424 0.6756 1
O O18 2 0.4583 0.4687 0.1424 1
O O19 2 0.4593 0.9534 0.4871 1
O O20 2 0.4924 0.9351 0.0473 1
] | 0.958 | 0.364 | 0.3071 | 0.2388 |
MP | BaV10O17 | data_[Ba4V40O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.3050]
_cell_length_b [6.0368]
_cell_length_c [14.3722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.8247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaV10O17]
_chemical_formula_sum '[Ba4 V40 O68]'
_cell_volume [1286.3573]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3805 0.7500 1
V V1 8 0.0887 0.1279 0.6040 1
V V2 8 0.0906 0.1300 0.4143 1
V V3 8 0.0935 0.3783 0.0941 1
V V4 8 0.2293 0.1226 0.3805 1
V V5 8 0.2317 0.3728 0.8904 1
O O6 8 0.0344 0.3629 0.4621 1
O O7 8 0.0410 0.1121 0.9629 1
O O8 8 0.1287 0.3801 0.7149 1
O O9 8 0.1433 0.1303 0.2220 1
O O10 8 0.1739 0.3588 0.4198 1
O O11 8 0.1753 0.1066 0.9191 1
O O12 8 0.1947 0.1303 0.6024 1
O O13 8 0.2032 0.3759 0.1105 1
O O14 4 0.0000 0.1273 0.2500 1
] | 1.018 | 0.019 | 0.3181 | 0.0254 |
MP | RbPrP3HO10 | data_[Rb2Pr2P6H2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1947]
_cell_length_b [7.6566]
_cell_length_c [8.8539]
_cell_angle_alpha [73.9188]
_cell_angle_beta [74.2291]
_cell_angle_gamma [83.0310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbPrP3HO10]
_chemical_formula_sum '[Rb2 Pr2 P6 H2 O20]'
_cell_volume [450.4501]
_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 0.2879 0.3192 0.9724 1
Pr Pr1 2 0.2698 0.3660 0.4906 1
P P2 2 0.1682 0.7751 0.1848 1
P P3 2 0.1818 0.7095 0.6471 1
P P4 2 0.3658 0.9660 0.3495 1
H H5 2 0.1847 0.8245 0.9203 1
O O6 2 0.0414 0.6483 0.5699 1
O O7 2 0.0476 0.2464 0.7562 1
O O8 2 0.1027 0.7264 0.8187 1
O O9 2 0.2203 0.9377 0.2507 1
O O10 2 0.2341 0.8724 0.9984 1
O O11 2 0.2421 0.9150 0.5367 1
O O12 2 0.2949 0.6051 0.2316 1
O O13 2 0.3656 0.5814 0.6211 1
O O14 2 0.3855 0.1690 0.3072 1
O O15 2 0.4563 0.1579 0.6730 1
] | 5.452 | 0.0 | 0.6949 | 0.0 |
MP | Fe3H9S2O15 | data_[Fe3H9S2O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [P1]
_cell_length_a [7.1487]
_cell_length_b [7.1650]
_cell_length_c [7.1716]
_cell_angle_alpha [62.9888]
_cell_angle_beta [62.2995]
_cell_angle_gamma [63.1936]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe3H9S2O15]
_chemical_formula_sum '[Fe3 H9 S2 O15]'
_cell_volume [276.0346]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0028 0.9946 0.5055 1
Fe Fe1 1 0.0049 0.5003 0.9939 1
Fe Fe2 1 0.4998 0.0028 0.9990 1
H H3 1 0.1169 0.0238 0.9063 1
H H4 1 0.2859 0.6968 0.6899 1
H H5 1 0.3008 0.7211 0.3036 1
H H6 1 0.3117 0.3059 0.7141 1
H H7 1 0.6990 0.6996 0.2817 1
H H8 1 0.7033 0.2778 0.6994 1
H H9 1 0.7167 0.3008 0.3131 1
H H10 1 0.9125 0.9033 0.0566 1
H H11 1 0.9197 0.1132 0.1223 1
S S12 1 0.3049 0.3101 0.3077 1
S S13 1 0.6891 0.6927 0.6952 1
O O14 1 0.1233 0.7359 0.7367 1
O O15 1 0.1650 0.1723 0.5013 1
O O16 1 0.1652 0.4940 0.1720 1
O O17 1 0.2609 0.2599 0.8775 1
O O18 1 0.2701 0.8799 0.2684 1
O O19 1 0.3912 0.3994 0.3893 1
O O20 1 0.4938 0.1722 0.1690 1
O O21 1 0.4978 0.8308 0.8343 1
O O22 1 0.6047 0.6031 0.6122 1
O O23 1 0.7273 0.1231 0.7234 1
O O24 1 0.7543 0.7488 0.1179 1
O O25 1 0.8260 0.5097 0.8337 1
O O26 1 0.8296 0.8297 0.5033 1
O O27 1 0.8802 0.2470 0.2494 1
O O28 1 0.9637 0.0345 0.0063 1
] | 1.955 | 0.015 | 0.4501 | 0.021 |
MP | Zn4In2O7 | data_[Zn8In4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4367]
_cell_length_b [3.4367]
_cell_length_c [33.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zn4In2O7]
_chemical_formula_sum '[Zn8 In4 O14]'
_cell_volume [343.6440]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.1666 1
Zn Zn1 4 0.3333 0.6667 0.4095 1
In In2 2 0.0000 0.0000 0.0000 1
In In3 2 0.3333 0.6667 0.2500 1
O O4 4 0.0000 0.0000 0.1073 1
O O5 4 0.3333 0.6667 0.3161 1
O O6 4 0.3333 0.6667 0.4686 1
O O7 2 0.0000 0.0000 0.2500 1
] | 0.662 | 0.067 | 0.2456 | 0.0682 |
MP | FePS3 | data_[Fe4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8583]
_cell_length_b [10.3609]
_cell_length_c [7.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FePS3]
_chemical_formula_sum '[Fe4 P4 S12]'
_cell_volume [413.3331]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.3243 0.0000 1
P P1 4 0.0509 0.0000 0.1613 1
S S2 8 0.2446 0.1669 0.2314 1
S S3 4 0.2329 0.5000 0.2258 1
] | 0.206 | 0.132 | 0.1105 | 0.1146 |
MP | Sr2BIN2 | data_[Sr8B4I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.4205]
_cell_length_b [4.2394]
_cell_length_c [13.4121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2BIN2]
_chemical_formula_sum '[Sr8 B4 I4 N8]'
_cell_volume [592.3271]
_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 2 0.0756 0.7500 0.9044 1
Sr Sr1 2 0.1955 0.7500 0.3834 1
Sr Sr2 2 0.3516 0.2500 0.6294 1
Sr Sr3 2 0.3956 0.2500 0.1747 1
B B4 2 0.1610 0.7500 0.1473 1
B B5 2 0.4167 0.2500 0.3955 1
I I6 2 0.0789 0.7500 0.6420 1
I I7 2 0.3474 0.2500 0.9038 1
N N8 2 0.0528 0.7500 0.0905 1
N N9 2 0.2689 0.7500 0.2052 1
N N10 2 0.3053 0.2500 0.4448 1
N N11 2 0.4776 0.7500 0.6604 1
] | 2.533 | 0.0 | 0.5086 | 0.0 |
MP | Li2Zr6MnCl15 | data_[Li4Zr12Mn2Cl30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.6316]
_cell_length_b [10.6316]
_cell_length_c [10.4306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2Zr6MnCl15]
_chemical_formula_sum '[Li4 Zr12 Mn2 Cl30]'
_cell_volume [1178.9823]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1
Zr Zr1 8 0.0000 0.2272 0.0000 1
Zr Zr2 4 0.0000 0.0000 0.2357 1
Mn Mn3 2 0.0000 0.0000 0.0000 1
Cl Cl4 16 0.0000 0.2465 0.2453 1
Cl Cl5 8 0.2416 0.7584 0.0000 1
Cl Cl6 4 0.0000 0.5000 0.0000 1
Cl Cl7 2 0.0000 0.0000 0.5000 1
] | 1.164 | 0.005 | 0.3432 | 0.0088 |
MP | Ba2UNiO6 | data_[Ba8U4Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4375]
_cell_length_b [8.4375]
_cell_length_c [8.4375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2UNiO6]
_chemical_formula_sum '[Ba8 U4 Ni4 O24]'
_cell_volume [600.6873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
U U1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2481 1
] | 1.625 | 0.0 | 0.4103 | 0.0 |
MP | CaP2H20C4(N2O3)4 | data_[Ca2P4H40C8N16O24]
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
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/c]
_cell_length_a [5.6791]
_cell_length_b [21.9528]
_cell_length_c [9.3136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaP2H20C4(N2O3)4]
_chemical_formula_sum '[Ca2 P4 H40 C8 N16 O24]'
_cell_volume [928.5829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
P P1 4 0.3927 0.5904 0.3884 1
H H2 4 0.0795 0.5157 0.8541 1
H H3 4 0.0922 0.1581 0.0053 1
H H4 4 0.1574 0.7032 0.9498 1
H H5 4 0.1824 0.1802 0.7440 1
H H6 4 0.1996 0.7109 0.5968 1
H H7 4 0.2866 0.1384 0.5196 1
H H8 4 0.3085 0.5496 0.0704 1
H H9 4 0.3507 0.1198 0.3664 1
H H10 4 0.3592 0.6810 0.2736 1
H H11 4 0.4844 0.5965 0.6555 1
C C12 4 0.1923 0.2403 0.1327 1
C C13 4 0.3689 0.5798 0.8873 1
N N14 4 0.0195 0.2014 0.9951 1
N N15 4 0.0657 0.2074 0.6330 1
N N16 4 0.2285 0.5482 0.9388 1
N N17 4 0.4286 0.1214 0.4973 1
O O18 4 0.1612 0.5437 0.3446 1
O O19 4 0.2272 0.6506 0.2780 1
O O20 4 0.3042 0.5725 0.7307 1
O O21 4 0.3863 0.0725 0.1466 1
O O22 4 0.4189 0.1087 0.9026 1
O O23 4 0.4648 0.2301 0.2536 1
] | 5.217 | 0.023 | 0.6838 | 0.0295 |
MP | CeH16C4Cl3O4 | data_[Ce4H64C16Cl12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0408]
_cell_length_b [18.8236]
_cell_length_c [8.6237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeH16C4Cl3O4]
_chemical_formula_sum '[Ce4 H64 C16 Cl12 O16]'
_cell_volume [1386.0432]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.1752 0.0885 0.1282 1
H H1 4 0.0323 0.1355 0.5760 1
H H2 4 0.0441 0.5654 0.0696 1
H H3 4 0.0646 0.7436 0.6489 1
H H4 4 0.1031 0.5956 0.6834 1
H H5 4 0.1502 0.0591 0.5734 1
H H6 4 0.1651 0.1760 0.4239 1
H H7 4 0.1778 0.7026 0.5368 1
H H8 4 0.2344 0.6917 0.7547 1
H H9 4 0.2853 0.1727 0.8779 1
H H10 4 0.3107 0.6248 0.2136 1
H H11 4 0.3818 0.6789 0.0813 1
H H12 4 0.3907 0.0405 0.8277 1
H H13 4 0.4406 0.1252 0.7650 1
H H14 4 0.4523 0.5913 0.5363 1
H H15 4 0.4656 0.6879 0.2990 1
H H16 4 0.4939 0.5643 0.1161 1
C C17 4 0.0606 0.0955 0.4979 1
C C18 4 0.1342 0.6970 0.6412 1
C C19 4 0.4146 0.6504 0.1990 1
C C20 4 0.4317 0.0943 0.8691 1
Cl Cl21 4 0.1235 0.5227 0.3887 1
Cl Cl22 4 0.2179 0.2392 0.1645 1
Cl Cl23 4 0.2846 0.5307 0.8393 1
O O24 4 0.0360 0.6352 0.6220 1
O O25 4 0.1166 0.1307 0.3782 1
O O26 4 0.3219 0.1277 0.9360 1
O O27 4 0.4668 0.0981 0.2933 1
] | 0.185 | 0.127 | 0.1022 | 0.1113 |
MP | Li2Ti(TeO4)3 | data_[Li4Ti2Te6O24]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [7.0797]
_cell_length_b [8.5209]
_cell_length_c [7.2961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li2Ti(TeO4)3]
_chemical_formula_sum '[Li4 Ti2 Te6 O24]'
_cell_volume [439.6694]
_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 0.2655 0.1767 0.7567 1
Li Li1 1 0.0000 0.2986 0.5000 1
Li Li2 1 0.0000 0.8505 0.0000 1
Ti Ti3 2 0.2595 0.0992 0.2533 1
Te Te4 2 0.2488 0.6038 0.7502 1
Te Te5 1 0.0000 0.4091 0.0000 1
Te Te6 1 0.0000 0.9166 0.5000 1
Te Te7 1 0.5000 0.4120 0.5000 1
Te Te8 1 0.5000 0.9181 0.0000 1
O O9 2 0.0165 0.5851 0.1898 1
O O10 2 0.0534 0.2587 0.1910 1
O O11 2 0.0563 0.9329 0.2468 1
O O12 2 0.1904 0.0851 0.5148 1
O O13 2 0.1956 0.7541 0.5551 1
O O14 2 0.2287 0.4314 0.5572 1
O O15 2 0.2674 0.4303 0.9380 1
O O16 2 0.2944 0.0717 0.9872 1
O O17 2 0.2976 0.7560 0.9454 1
O O18 2 0.4508 0.2562 0.3170 1
O O19 2 0.4530 0.9355 0.2544 1
O O20 2 0.4866 0.5801 0.3079 1
] | 1.774 | 0.01 | 0.429 | 0.0152 |
MP | S3N | data_[S48N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4105]
_cell_length_b [13.3801]
_cell_length_c [14.6220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [S3N]
_chemical_formula_sum '[S48 N16]'
_cell_volume [1645.4643]
_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
[
S S0 8 0.0376 0.7213 0.7315 1
S S1 8 0.0938 0.0699 0.6148 1
S S2 8 0.0991 0.1306 0.0361 1
S S3 8 0.0994 0.6430 0.2883 1
S S4 8 0.1058 0.1459 0.4917 1
S S5 8 0.1094 0.6022 0.8117 1
N N6 8 0.0164 0.1034 0.1287 1
N N7 8 0.1512 0.2346 0.9990 1
] | 1.665 | 0.259 | 0.4155 | 0.1881 |
MP | NdAl3(BO3)4 | data_[Nd4Al12B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3308]
_cell_length_b [9.4326]
_cell_length_c [11.2522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NdAl3(BO3)4]
_chemical_formula_sum '[Nd4 Al12 B16 O48]'
_cell_volume [756.4066]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0365 0.7500 1
Al Al1 8 0.0550 0.2502 0.0282 1
Al Al2 4 0.0000 0.4115 0.2500 1
B B3 8 0.1933 0.3142 0.7222 1
B B4 8 0.2484 0.4713 0.4943 1
O O5 8 0.0623 0.2417 0.6373 1
O O6 8 0.0952 0.0980 0.4385 1
O O7 8 0.0956 0.3978 0.4257 1
O O8 8 0.1595 0.2633 0.2050 1
O O9 8 0.1876 0.4573 0.7423 1
O O10 8 0.2500 0.1194 0.9967 1
] | 5.134 | 0.008 | 0.6798 | 0.0128 |
MP | CsLi3F4 | data_[Cs4Li12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3497]
_cell_length_b [5.6527]
_cell_length_c [7.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsLi3F4]
_chemical_formula_sum '[Cs4 Li12 F16]'
_cell_volume [433.3139]
_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 0.1675 0.5000 0.2676 1
Li Li1 4 0.0007 0.0000 0.3098 1
Li Li2 4 0.1081 0.5000 0.6717 1
Li Li3 4 0.2053 0.0000 0.0367 1
F F4 8 0.1204 0.2503 0.8649 1
F F5 4 0.0000 0.2504 0.5000 1
F F6 4 0.1891 0.0000 0.2777 1
] | 6.82 | 0.066 | 0.7516 | 0.0675 |
MP | Rb4PbBr6 | data_[Rb24Pb6Br36]
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 [R-3c]
_cell_length_a [13.6240]
_cell_length_b [13.6240]
_cell_length_c [16.8050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb4PbBr6]
_chemical_formula_sum '[Rb24 Pb6 Br36]'
_cell_volume [2701.3362]
_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
[
Rb Rb0 18 0.0000 0.3793 0.7500 1
Rb Rb1 6 0.0000 0.0000 0.2500 1
Pb Pb2 6 0.0000 0.0000 0.0000 1
Br Br3 36 0.0324 0.8361 0.3944 1
] | 3.901 | 0.0 | 0.6116 | 0.0 |
MP | Li2HoPCO7 | data_[Li4Ho2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
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 [4.9222]
_cell_length_b [6.7747]
_cell_length_c [8.9894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2HoPCO7]
_chemical_formula_sum '[Li4 Ho2 P2 C2 O14]'
_cell_volume [299.4125]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2077 0.5164 0.7935 1
Ho Ho1 2 0.2535 0.7500 0.3600 1
P P2 2 0.2774 0.2500 0.4098 1
C C3 2 0.2607 0.7500 0.0567 1
O O4 4 0.1463 0.0648 0.3368 1
O O5 2 0.0269 0.7500 0.1212 1
O O6 2 0.2356 0.2500 0.5827 1
O O7 2 0.2792 0.7500 0.9165 1
O O8 2 0.4088 0.7500 0.6030 1
O O9 2 0.4786 0.7500 0.1488 1
] | 5.021 | 0.096 | 0.6742 | 0.09 |
MP | Li2TiNi3O8 | data_[Li8Ti4Ni12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.9848]
_cell_length_b [8.1650]
_cell_length_c [8.4201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2TiNi3O8]
_chemical_formula_sum '[Li8 Ti4 Ni12 O32]'
_cell_volume [548.9526]
_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 0.0061 0.5053 0.0043 1
Li Li1 4 0.2420 0.2572 0.7498 1
Ti Ti2 4 0.1356 0.1158 0.1247 1
Ni Ni3 4 0.1245 0.6219 0.6243 1
Ni Ni4 4 0.1249 0.8710 0.8788 1
Ni Ni5 4 0.1267 0.3755 0.3722 1
O O6 4 0.1091 0.8851 0.1305 1
O O7 4 0.1105 0.1104 0.8894 1
O O8 4 0.1105 0.3804 0.5963 1
O O9 4 0.1190 0.6044 0.3825 1
O O10 4 0.1321 0.8660 0.6274 1
O O11 4 0.1379 0.1434 0.3628 1
O O12 4 0.1399 0.6403 0.8648 1
O O13 4 0.1412 0.3675 0.1463 1
] | 0.712 | 0.041 | 0.257 | 0.0465 |
MP | Eu2I2O | data_[Eu8I8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.4738]
_cell_length_b [12.9348]
_cell_length_c [6.4389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Eu2I2O]
_chemical_formula_sum '[Eu8 I8 O4]'
_cell_volume [622.4608]
_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
[
Eu Eu0 8 0.1717 0.4104 0.0000 1
I I1 8 0.1516 0.1501 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
] | 0.048 | 0.0 | 0.0365 | 0.0 |
MP | SrCa4(FeO2)5 | data_[Sr1Ca4Fe5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0239]
_cell_length_b [4.0239]
_cell_length_c [16.4146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrCa4(FeO2)5]
_chemical_formula_sum '[Sr1 Ca4 Fe5 O10]'
_cell_volume [265.7822]
_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
[
Sr Sr0 1 0.5000 0.5000 0.0000 1
Ca Ca1 2 0.5000 0.5000 0.2028 1
Ca Ca2 2 0.5000 0.5000 0.4005 1
Fe Fe3 2 0.0000 0.0000 0.1064 1
Fe Fe4 2 0.0000 0.0000 0.3008 1
Fe Fe5 1 0.0000 0.0000 0.5000 1
O O6 4 0.0000 0.5000 0.1060 1
O O7 4 0.0000 0.5000 0.3011 1
O O8 2 0.0000 0.5000 0.5000 1
] | 0.038 | 0.08 | 0.0304 | 0.0783 |
MP | RbLiMg30O31 | data_[Rb1Li1Mg30O31]
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
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [8.6446]
_cell_length_b [8.6446]
_cell_length_c [8.6087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [RbLiMg30O31]
_chemical_formula_sum '[Rb1 Li1 Mg30 O31]'
_cell_volume [643.3218]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.9976 1
Li Li1 1 0.0000 0.0000 0.9767 1
Mg Mg2 4 0.0000 0.2483 0.7568 1
Mg Mg3 4 0.0000 0.2716 0.2459 1
Mg Mg4 4 0.2435 0.2435 0.0010 1
Mg Mg5 4 0.2480 0.5000 0.7480 1
Mg Mg6 4 0.2491 0.2491 0.4996 1
Mg Mg7 4 0.2501 0.5000 0.2513 1
Mg Mg8 2 0.0000 0.5000 0.5026 1
Mg Mg9 2 0.0000 0.5000 0.9951 1
Mg Mg10 1 0.0000 0.0000 0.5212 1
Mg Mg11 1 0.5000 0.5000 0.4999 1
O O12 4 0.0000 0.2417 0.4921 1
O O13 4 0.0000 0.2465 0.0058 1
O O14 4 0.2209 0.5000 0.0027 1
O O15 4 0.2431 0.5000 0.4985 1
O O16 4 0.2451 0.2451 0.2505 1
O O17 4 0.2486 0.2486 0.7498 1
O O18 2 0.0000 0.5000 0.2584 1
O O19 2 0.0000 0.5000 0.7435 1
O O20 1 0.0000 0.0000 0.7491 1
O O21 1 0.5000 0.5000 0.2782 1
O O22 1 0.5000 0.5000 0.7200 1
] | 2.097 | 0.112 | 0.4657 | 0.1012 |
MP | Li2VP2O7 | data_[Li4V2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1021]
_cell_length_b [8.5171]
_cell_length_c [7.1451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2VP2O7]
_chemical_formula_sum '[Li4 V2 P4 O14]'
_cell_volume [292.9939]
_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 0.1763 0.3494 0.6508 1
Li Li1 2 0.2737 0.6643 0.0963 1
V V2 2 0.2081 0.9974 0.7215 1
P P3 2 0.2089 0.2909 0.0862 1
P P4 2 0.3890 0.6827 0.5215 1
O O5 2 0.0677 0.8154 0.8779 1
O O6 2 0.1490 0.1993 0.8908 1
O O7 2 0.2079 0.5361 0.4960 1
O O8 2 0.2239 0.8347 0.5026 1
O O9 2 0.3711 0.4421 0.0864 1
O O10 2 0.3976 0.1710 0.2530 1
O O11 2 0.4403 0.1845 0.6219 1
] | 2.917 | 0.017 | 0.5416 | 0.0232 |
MP | NaPO4 | data_[Na8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5341]
_cell_length_b [13.5913]
_cell_length_c [9.6044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaPO4]
_chemical_formula_sum '[Na8 P8 O32]'
_cell_volume [849.7076]
_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 0.1028 0.1116 0.4884 1
Na Na1 4 0.4814 0.1285 0.0201 1
P P2 4 0.0132 0.6649 0.4990 1
P P3 4 0.0999 0.0036 0.8133 1
O O4 4 0.0307 0.5979 0.6405 1
O O5 4 0.0355 0.0853 0.1272 1
O O6 4 0.0663 0.5014 0.1569 1
O O7 4 0.1790 0.2265 0.0044 1
O O8 4 0.2168 0.7134 0.4910 1
O O9 4 0.3140 0.0044 0.8837 1
O O10 4 0.4265 0.6084 0.9836 1
O O11 4 0.4976 0.6118 0.1067 1
] | 1.821 | 0.285 | 0.4346 | 0.2014 |
MP | Li3Co2O2F3 | data_[Li6Co4O4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.9505]
_cell_length_b [2.9505]
_cell_length_c [20.7960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li3Co2O2F3]
_chemical_formula_sum '[Li6 Co4 O4 F6]'
_cell_volume [181.0443]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.4035 1
Li Li1 2 0.0000 0.0000 0.0000 1
Co Co2 4 0.0000 0.0000 0.2069 1
O O3 4 0.0000 0.0000 0.3050 1
F F4 4 0.0000 0.0000 0.0958 1
F F5 2 0.0000 0.0000 0.5000 1
] | 0.007 | 0.166 | 0.0079 | 0.136 |
MP | Li4Mn7(PO4)6 | data_[Li8Mn14P12O48]
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 [Cm]
_cell_length_a [10.9055]
_cell_length_b [14.4800]
_cell_length_c [6.6611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn7(PO4)6]
_chemical_formula_sum '[Li8 Mn14 P12 O48]'
_cell_volume [1011.0539]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.4331 0.1156 0.5032 1
Li Li1 2 0.1311 0.5000 0.4233 1
Li Li2 2 0.4913 0.5000 0.5100 1
Mn Mn3 4 0.1797 0.1780 0.8072 1
Mn Mn4 4 0.3174 0.3201 0.1860 1
Mn Mn5 4 0.4996 0.1658 0.9950 1
Mn Mn6 2 0.4966 0.5000 0.0020 1
P P7 4 0.0941 0.1873 0.2962 1
P P8 4 0.3939 0.3171 0.6953 1
P P9 2 0.1699 0.5000 0.9144 1
P P10 2 0.3248 0.0000 0.0855 1
O O11 4 0.0020 0.2724 0.2898 1
O O12 4 0.1612 0.4152 0.0598 1
O O13 4 0.1628 0.2122 0.1235 1
O O14 4 0.1943 0.1663 0.5026 1
O O15 4 0.3023 0.3470 0.4866 1
O O16 4 0.3212 0.2946 0.8623 1
O O17 4 0.3368 0.0872 0.9510 1
O O18 4 0.4752 0.2268 0.6929 1
O O19 4 0.4982 0.3955 0.7606 1
O O20 4 0.4992 0.3967 0.2422 1
O O21 2 0.0575 0.5000 0.7120 1
O O22 2 0.1949 0.0000 0.1258 1
O O23 2 0.2976 0.5000 0.8648 1
O O24 2 0.4356 0.0000 0.2928 1
] | 2.907 | 0.077 | 0.5408 | 0.076 |
MP | H8C3O2 | data_[H32C12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3275]
_cell_length_b [8.2092]
_cell_length_c [9.7168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C3O2]
_chemical_formula_sum '[H32 C12 O8]'
_cell_volume [472.6424]
_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
[
H H0 4 0.0316 0.5856 0.8915 1
H H1 4 0.1108 0.2183 0.9871 1
H H2 4 0.1190 0.5419 0.7393 1
H H3 4 0.2923 0.0442 0.0391 1
H H4 4 0.3134 0.7405 0.6632 1
H H5 4 0.3181 0.5272 0.9231 1
H H6 4 0.3556 0.2059 0.9356 1
H H7 4 0.3735 0.5670 0.2623 1
C C8 4 0.1718 0.5955 0.8503 1
C C9 4 0.2867 0.1773 0.0222 1
C C10 4 0.3723 0.7009 0.2725 1
O O11 4 0.2217 0.7344 0.3475 1
O O12 4 0.4062 0.2391 0.6567 1
] | 5.618 | 0.227 | 0.7024 | 0.1711 |
MP | Zn(FeO2)2 | data_[Zn6Fe12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.0654]
_cell_length_b [6.0654]
_cell_length_c [14.8497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zn(FeO2)2]
_chemical_formula_sum '[Zn6 Fe12 O24]'
_cell_volume [473.1101]
_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
[
Zn Zn0 1 0.0000 0.0000 0.7102 1
Zn Zn1 1 0.0000 0.0000 0.9546 1
Zn Zn2 1 0.3333 0.6667 0.3751 1
Zn Zn3 1 0.3333 0.6667 0.6246 1
Zn Zn4 1 0.3333 0.6667 0.9982 1
Zn Zn5 1 0.6667 0.3333 0.2924 1
Fe Fe6 3 0.0040 0.5020 0.8336 1
Fe Fe7 3 0.1656 0.3313 0.1669 1
Fe Fe8 3 0.3337 0.1668 0.5007 1
Fe Fe9 1 0.0000 0.0000 0.3346 1
Fe Fe10 1 0.6667 0.3333 0.0429 1
Fe Fe11 1 0.6667 0.3333 0.6678 1
O O12 3 0.0129 0.5064 0.0893 1
O O13 3 0.1530 0.3059 0.4199 1
O O14 3 0.1776 0.3552 0.9090 1
O O15 3 0.3048 0.1524 0.2468 1
O O16 3 0.3634 0.1817 0.7536 1
O O17 3 0.5139 0.0277 0.5795 1
O O18 1 0.0000 0.0000 0.0930 1
O O19 1 0.0000 0.0000 0.5733 1
O O20 1 0.3333 0.6667 0.2382 1
O O21 1 0.3333 0.6667 0.7589 1
O O22 1 0.6667 0.3333 0.4269 1
O O23 1 0.6667 0.3333 0.9119 1
] | 1.595 | 0.023 | 0.4064 | 0.0295 |
MP | K6NbTlAs4 | data_[K24Nb4Tl4As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.0103]
_cell_length_b [10.5583]
_cell_length_c [7.8786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K6NbTlAs4]
_chemical_formula_sum '[K24 Nb4 Tl4 As16]'
_cell_volume [1581.3515]
_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 0.0787 0.0189 0.7195 1
K K1 8 0.2432 0.5459 0.4937 1
K K2 4 0.0028 0.2500 0.0558 1
K K3 4 0.1524 0.2500 0.3211 1
Nb Nb4 4 0.1696 0.7500 0.1050 1
Tl Tl5 4 0.0511 0.7500 0.4402 1
As As6 8 0.1022 0.5558 0.2124 1
As As7 4 0.1697 0.7500 0.7893 1
As As8 4 0.2051 0.2500 0.7053 1
] | 1.181 | 0.0 | 0.346 | 0.0 |
MP | Li2Fe3Si3O10 | data_[Li8Fe12Si12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0280]
_cell_length_b [4.8639]
_cell_length_c [10.4938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Fe3Si3O10]
_chemical_formula_sum '[Li8 Fe12 Si12 O40]'
_cell_volume [816.4551]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0595 0.2059 0.4782 1
Fe Fe1 8 0.1562 0.2168 0.2093 1
Fe Fe2 4 0.2500 0.2500 0.5000 1
Si Si3 8 0.1543 0.3146 0.9029 1
Si Si4 4 0.0000 0.1875 0.7500 1
O O5 8 0.0461 0.0042 0.6447 1
O O6 8 0.0648 0.4123 0.8259 1
O O7 8 0.1528 0.4580 0.0438 1
O O8 8 0.1560 0.0207 0.4001 1
O O9 8 0.2289 0.4704 0.8298 1
] | 3.143 | 0.028 | 0.5593 | 0.0345 |
MP | Sb3IO4 | data_[Sb24I8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.7089]
_cell_length_b [4.6008]
_cell_length_c [19.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb3IO4]
_chemical_formula_sum '[Sb24 I8 O32]'
_cell_volume [1424.5040]
_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
[
Sb Sb0 4 0.0149 0.1626 0.1720 1
Sb Sb1 4 0.1013 0.1363 0.0552 1
Sb Sb2 4 0.1769 0.6770 0.2229 1
Sb Sb3 4 0.3225 0.6688 0.0455 1
Sb Sb4 4 0.3984 0.1297 0.9540 1
Sb Sb5 4 0.4839 0.1552 0.1572 1
I I6 4 0.1592 0.2292 0.8836 1
I I7 4 0.3415 0.2347 0.7261 1
O O8 4 0.0110 0.6242 0.4467 1
O O9 4 0.0608 0.7407 0.7000 1
O O10 4 0.1305 0.2368 0.6820 1
O O11 4 0.1453 0.7434 0.6084 1
O O12 4 0.3554 0.7463 0.9633 1
O O13 4 0.3683 0.2464 0.5519 1
O O14 4 0.4380 0.7484 0.6393 1
O O15 4 0.4896 0.6259 0.4357 1
] | 2.472 | 0.001 | 0.503 | 0.0024 |
MP | NaBi2AuO5 | data_[Na4Bi8Au4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.5670]
_cell_length_b [12.5670]
_cell_length_c [3.6201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [NaBi2AuO5]
_chemical_formula_sum '[Na4 Bi8 Au4 O20]'
_cell_volume [571.7205]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1993 0.3007 0.5000 1
Bi Bi1 8 0.0502 0.7680 0.0000 1
Au Au2 2 0.0000 0.0000 0.5000 1
Au Au3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0043 0.3385 0.5000 1
O O5 8 0.1141 0.8841 0.5000 1
O O6 4 0.2123 0.7123 0.0000 1
] | 0.84 | 0.0 | 0.2842 | 0.0 |
MP | LiFe2(BO3)2 | data_[Li4Fe8B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3232]
_cell_length_b [8.9907]
_cell_length_c [9.9879]
_cell_angle_alpha [89.2088]
_cell_angle_beta [88.0165]
_cell_angle_gamma [89.8139]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe2(BO3)2]
_chemical_formula_sum '[Li4 Fe8 B8 O24]'
_cell_volume [477.6826]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1612 0.4900 0.8558 1
Li Li1 1 0.3453 0.0003 0.0968 1
Li Li2 1 0.3583 0.0065 0.5800 1
Li Li3 1 0.6671 0.9898 0.8482 1
Fe Fe4 1 0.1484 0.8351 0.3711 1
Fe Fe5 1 0.1537 0.1638 0.8737 1
Fe Fe6 1 0.3334 0.3435 0.1244 1
Fe Fe7 1 0.3463 0.6652 0.6228 1
Fe Fe8 1 0.6604 0.3245 0.3612 1
Fe Fe9 1 0.6680 0.6531 0.8720 1
Fe Fe10 1 0.8371 0.8269 0.1249 1
Fe Fe11 1 0.8480 0.1816 0.6175 1
B B12 1 0.1716 0.8315 0.8718 1
B B13 1 0.1797 0.1740 0.3786 1
B B14 1 0.3274 0.6774 0.1153 1
B B15 1 0.3393 0.3254 0.6237 1
B B16 1 0.6536 0.6597 0.3706 1
B B17 1 0.6625 0.3282 0.8656 1
B B18 1 0.8389 0.8404 0.6277 1
B B19 1 0.8391 0.1591 0.1240 1
O O20 1 0.0923 0.1654 0.0830 1
O O21 1 0.0945 0.8299 0.5939 1
O O22 1 0.2009 0.8110 0.1547 1
O O23 1 0.2054 0.1939 0.6599 1
O O24 1 0.2075 0.5478 0.1100 1
O O25 1 0.2452 0.4619 0.6519 1
O O26 1 0.2811 0.6980 0.8262 1
O O27 1 0.2894 0.0380 0.3877 1
O O28 1 0.3036 0.3001 0.3311 1
O O29 1 0.3137 0.9579 0.8818 1
O O30 1 0.4125 0.3238 0.9100 1
O O31 1 0.4155 0.6843 0.4303 1
O O32 1 0.5775 0.3058 0.5629 1
O O33 1 0.5794 0.6957 0.0739 1
O O34 1 0.6981 0.7148 0.6599 1
O O35 1 0.7070 0.0276 0.1111 1
O O36 1 0.7127 0.2845 0.1717 1
O O37 1 0.7204 0.9783 0.6343 1
O O38 1 0.7562 0.5230 0.3608 1
O O39 1 0.7772 0.1951 0.8138 1
O O40 1 0.7877 0.7845 0.3214 1
O O41 1 0.8069 0.4514 0.8689 1
O O42 1 0.9161 0.8320 0.9100 1
O O43 1 0.9266 0.1930 0.4268 1
] | 1.518 | 0.071 | 0.3961 | 0.0714 |
MP | CaTlI3 | data_[Ca4Tl4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6236]
_cell_length_b [15.3150]
_cell_length_c [11.7604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaTlI3]
_chemical_formula_sum '[Ca4 Tl4 I12]'
_cell_volume [832.7627]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.2495 0.2500 1
I I2 8 0.0000 0.3648 0.5545 1
I I3 4 0.0000 0.0774 0.7500 1
] | 3.223 | 0.016 | 0.5653 | 0.0221 |
MP | VSeO4 | data_[V4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9859]
_cell_length_b [10.0117]
_cell_length_c [8.1821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VSeO4]
_chemical_formula_sum '[V4 Se4 O16]'
_cell_volume [322.6147]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0178 0.0034 0.3040 1
Se Se1 4 0.1888 0.7094 0.5334 1
O O2 4 0.0147 0.1283 0.5026 1
O O3 4 0.1207 0.1176 0.8940 1
O O4 4 0.1306 0.6643 0.3284 1
O O5 4 0.4351 0.5065 0.8023 1
] | 1.82 | 0.015 | 0.4345 | 0.021 |
MP | K3Cu3As2 | data_[K9Cu9As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8044]
_cell_length_b [5.8044]
_cell_length_c [20.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3Cu3As2]
_chemical_formula_sum '[K9 Cu9 As6]'
_cell_volume [601.8800]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.0894 1
K K1 3 -0.0000 -0.0000 0.5000 1
Cu Cu2 9 0.0000 0.5000 0.0000 1
As As3 6 0.0000 0.0000 0.2523 1
] | 1.274 | 0.0 | 0.3607 | 0.0 |
MP | Sm2O3 | data_[Sm2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.8918]
_cell_length_b [3.8918]
_cell_length_c [5.7136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Sm2O3]
_chemical_formula_sum '[Sm2 O3]'
_cell_volume [86.5402]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.5000 0.2133 1
O O1 1 0.0000 0.0000 0.0000 1
O O2 1 0.0000 0.0000 0.5000 1
O O3 1 0.5000 0.5000 0.0000 1
] | 1.719 | 0.216 | 0.4222 | 0.165 |
MP | Co7P6(HO6)4 | data_[Co7P6H4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
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 [6.5360]
_cell_length_b [7.9310]
_cell_length_c [9.6007]
_cell_angle_alpha [104.4793]
_cell_angle_beta [108.9563]
_cell_angle_gamma [101.3781]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co7P6(HO6)4]
_chemical_formula_sum '[Co7 P6 H4 O24]'
_cell_volume [434.1413]
_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
[
Co Co0 2 0.0509 0.7128 0.5139 1
Co Co1 2 0.2893 0.8111 0.2869 1
Co Co2 2 0.3879 0.4586 0.1087 1
Co Co3 1 0.0000 0.0000 0.0000 1
P P4 2 0.0836 0.5802 0.8262 1
P P5 2 0.2238 0.1455 0.7786 1
P P6 2 0.4140 0.2326 0.3725 1
H H7 2 0.1746 0.8730 0.8083 1
H H8 2 0.3738 0.4213 0.5632 1
O O9 2 0.0150 0.1727 0.6642 1
O O10 2 0.0524 0.5430 0.6525 1
O O11 2 0.1073 0.7852 0.9008 1
O O12 2 0.1276 0.5410 0.1650 1
O O13 2 0.2030 0.9333 0.7251 1
O O14 2 0.2222 0.1870 0.9460 1
O O15 2 0.2644 0.0503 0.2404 1
O O16 2 0.2759 0.2969 0.4769 1
O O17 2 0.3008 0.5368 0.9121 1
O O18 2 0.3763 0.7921 0.5096 1
O O19 2 0.4476 0.2455 0.7732 1
O O20 2 0.4808 0.3865 0.3113 1
] | 2.561 | 0.006 | 0.5111 | 0.0101 |
MP | Cs2YAuBr6 | data_[Cs8Y4Au4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3907]
_cell_length_b [11.3907]
_cell_length_c [11.3907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2YAuBr6]
_chemical_formula_sum '[Cs8 Y4 Au4 Br24]'
_cell_volume [1477.9398]
_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
Y Y1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2466 1
] | 1.863 | 0.096 | 0.4396 | 0.09 |
MP | VAgTeO5 | data_[V4Ag4Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9478]
_cell_length_b [11.5434]
_cell_length_c [6.9006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VAgTeO5]
_chemical_formula_sum '[V4 Ag4 Te4 O20]'
_cell_volume [462.1980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.3207 0.1207 0.5882 1
Ag Ag1 4 0.1982 0.7085 0.1905 1
Te Te2 4 0.2405 0.0605 0.0972 1
O O3 4 0.1237 0.5921 0.5127 1
O O4 4 0.1359 0.2076 0.6745 1
O O5 4 0.1653 0.0476 0.3583 1
O O6 4 0.4385 0.0162 0.7799 1
O O7 4 0.4686 0.7027 0.9680 1
] | 2.608 | 0.021 | 0.5153 | 0.0275 |
MP | Ta2CoO6 | data_[Ta4Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8051]
_cell_length_b [4.8051]
_cell_length_c [9.2057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ta2CoO6]
_chemical_formula_sum '[Ta4 Co2 O12]'
_cell_volume [212.5490]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.3307 1
Co Co1 2 0.0000 0.0000 0.0000 1
O O2 8 0.2046 0.2046 0.1766 1
O O3 4 0.1884 0.1884 0.5000 1
] | 2.004 | 0.0 | 0.4556 | 0.0 |
MP | Y2Cu2O5 | data_[Y8Cu8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2656]
_cell_length_b [11.2461]
_cell_length_c [7.1930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2Cu2O5]
_chemical_formula_sum '[Y8 Cu8 O20]'
_cell_volume [506.8477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.2500 0.5214 0.8802 1
Cu Cu1 4 0.0714 0.2500 0.1512 1
Cu Cu2 4 0.0883 0.2500 0.6274 1
O O3 8 0.0702 0.0859 0.6433 1
O O4 8 0.0961 0.0883 0.1139 1
O O5 4 0.2455 0.7500 0.8806 1
] | 0.091 | 0.04 | 0.0599 | 0.0456 |
MP | CaCrF5 | data_[Ca4Cr4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0954]
_cell_length_b [6.5753]
_cell_length_c [7.6802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaCrF5]
_chemical_formula_sum '[Ca4 Cr4 F20]'
_cell_volume [415.9104]
_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 0.4579 0.2500 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0115 0.2938 0.9714 1
F F3 8 0.2313 0.0209 0.6195 1
F F4 4 0.0000 0.0770 0.2500 1
] | 3.232 | 0.0 | 0.566 | 0.0 |
MP | Li5AuO4 | data_[Li5Au1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6079]
_cell_length_b [5.3825]
_cell_length_c [5.5584]
_cell_angle_alpha [79.9595]
_cell_angle_beta [73.2374]
_cell_angle_gamma [71.3178]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5AuO4]
_chemical_formula_sum '[Li5 Au1 O4]'
_cell_volume [97.5088]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1855 0.0370 0.6036 1
Li Li1 2 0.3181 0.3380 0.0326 1
Li Li2 1 0.0000 0.0000 0.0000 1
Au Au3 1 0.5000 0.5000 0.5000 1
O O4 2 0.2350 0.6877 0.8225 1
O O5 2 0.4154 0.8585 0.2870 1
] | 2.031 | 0.083 | 0.4586 | 0.0805 |
MP | Fe12PbO19 | data_[Fe24Pb2O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9658]
_cell_length_b [5.9658]
_cell_length_c [23.2223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Fe12PbO19]
_chemical_formula_sum '[Fe24 Pb2 O38]'
_cell_volume [715.7635]
_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
[
Fe Fe0 12 0.1678 0.3357 0.6085 1
Fe Fe1 4 0.3333 0.6667 0.1909 1
Fe Fe2 4 0.3333 0.6667 0.4731 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.0000 0.0000 0.2500 1
Pb Pb5 2 0.3333 0.6667 0.7500 1
O O6 12 0.0048 0.5024 0.6498 1
O O7 12 0.1518 0.8482 0.0505 1
O O8 6 0.1826 0.3652 0.2500 1
O O9 4 0.0000 0.0000 0.1522 1
O O10 4 0.3333 0.6667 0.5562 1
] | 1.121 | 0.091 | 0.336 | 0.0864 |
MP | Li3NbS4 | data_[Li12Nb4S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5580]
_cell_length_b [10.3076]
_cell_length_c [8.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3NbS4]
_chemical_formula_sum '[Li12 Nb4 S16]'
_cell_volume [684.1595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1612 0.0740 0.7593 1
Li Li1 4 0.0267 0.7500 0.9081 1
Nb Nb2 4 0.1292 0.7500 0.4956 1
S S3 8 0.2037 0.0683 0.0499 1
S S4 4 0.0850 0.7500 0.2351 1
S S5 4 0.1311 0.2500 0.3807 1
] | 2.153 | 0.078 | 0.4716 | 0.0768 |
MP | LiFeP2H5O9 | data_[Li2Fe2P4H10O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5586]
_cell_length_b [7.6333]
_cell_length_c [8.0120]
_cell_angle_alpha [82.3633]
_cell_angle_beta [65.1044]
_cell_angle_gamma [68.7531]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFeP2H5O9]
_chemical_formula_sum '[Li2 Fe2 P4 H10 O18]'
_cell_volume [390.7067]
_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 0.2167 0.8339 0.7592 1
Fe Fe1 2 0.2268 0.2602 0.0355 1
P P2 2 0.0411 0.3667 0.7423 1
P P3 2 0.3142 0.9184 0.2752 1
H H4 2 0.0806 0.7944 0.4549 1
H H5 2 0.2921 0.1393 0.4316 1
H H6 2 0.3084 0.4518 0.5455 1
H H7 2 0.3629 0.4213 0.2715 1
H H8 2 0.4968 0.4735 0.7289 1
O O9 2 0.0635 0.2352 0.9016 1
O O10 2 0.0808 0.2587 0.5744 1
O O11 2 0.1623 0.0407 0.1918 1
O O12 2 0.1721 0.4747 0.1897 1
O O13 2 0.1946 0.8337 0.4633 1
O O14 2 0.2124 0.4678 0.6807 1
O O15 2 0.4112 0.0419 0.3322 1
O O16 2 0.4713 0.4096 0.3175 1
O O17 2 0.4908 0.7575 0.1501 1
] | 3.704 | 0.072 | 0.5989 | 0.0722 |
MP | Li2ZnSiO4 | data_[Li8Zn4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
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 [5.1078]
_cell_length_b [10.7354]
_cell_length_c [8.0876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2ZnSiO4]
_chemical_formula_sum '[Li8 Zn4 Si4 O16]'
_cell_volume [346.7367]
_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 0.3150 0.6632 0.5065 1
Li Li1 4 0.4618 0.5753 0.2599 1
Zn Zn2 4 0.1905 0.1645 0.4986 1
Si Si3 4 0.0640 0.5881 0.7538 1
O O4 4 0.0550 0.5564 0.2562 1
O O5 4 0.1732 0.6603 0.9695 1
O O6 4 0.2568 0.1604 0.9605 1
O O7 4 0.3893 0.5894 0.7543 1
] | 4.022 | 0.0 | 0.6191 | 0.0 |
MP | AsC3S3NF10 | data_[As4C12S12N4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7592]
_cell_length_b [8.1677]
_cell_length_c [13.1403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsC3S3NF10]
_chemical_formula_sum '[As4 C12 S12 N4 F40]'
_cell_volume [1140.5207]
_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
[
As As0 4 0.2955 0.1246 0.7272 1
C C1 4 0.0591 0.5371 0.4801 1
C C2 4 0.1189 0.6923 0.5400 1
C C3 4 0.2298 0.7398 0.9924 1
S S4 4 0.1980 0.5755 0.9072 1
S S5 4 0.3759 0.5399 0.8757 1
S S6 4 0.4602 0.7314 0.9720 1
N N7 4 0.3408 0.6988 0.5169 1
F F8 4 0.0246 0.5834 0.3796 1
F F9 4 0.0302 0.6868 0.0356 1
F F10 4 0.1505 0.0787 0.9868 1
F F11 4 0.1551 0.1033 0.6392 1
F F12 4 0.1598 0.6521 0.6401 1
F F13 4 0.2166 0.2351 0.8143 1
F F14 4 0.2658 0.5642 0.2846 1
F F15 4 0.3306 0.1895 0.1682 1
F F16 4 0.3788 0.0184 0.6369 1
F F17 4 0.4390 0.1385 0.8140 1
] | 0.685 | 0.205 | 0.2509 | 0.1589 |
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