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CsSnI3.cif
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CsSnI3.cif
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# generated using pymatgen
data_CsSnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30807566
_cell_length_b 8.81767051
_cell_length_c 8.81767051
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSnI3
_chemical_formula_sum 'Cs2 Sn2 I6'
_cell_volume 490.46116647
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs1 1 0.000000 0.000000 0.500000 1
Cs Cs2 1 0.000000 0.500000 0.000000 1
Sn Sn3 1 0.500000 0.500000 0.500000 1
Sn Sn4 1 0.500000 0.000000 0.000000 1
I I5 1 0.500000 0.790183 0.709817 1
I I6 1 0.500000 0.709817 0.209817 1
I I7 1 0.000000 0.500000 0.500000 1
I I8 1 0.000000 0.000000 0.000000 1
I I9 1 0.500000 0.209817 0.290183 1
I I10 1 0.500000 0.290183 0.790183 1