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H6PbCI3N_mp-977013_symmetrized.cif
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H6PbCI3N_mp-977013_symmetrized.cif
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# generated using pymatgen
data_H6PbCI3N
_symmetry_space_group_name_H-M Pm
_cell_length_a 6.43672416
_cell_length_b 6.43839326
_cell_length_c 6.49207037
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.41946266
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 6
_chemical_formula_structural H6PbCI3N
_chemical_formula_sum 'H6 Pb1 C1 I3 N1'
_cell_volume 269.03821821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
loop_
_atom_site_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 H1 2 0.159093 0.138944 0.931123 1
H H2 2 0.796003 0.130429 0.039015 1
H H3 1 0.132363 0.000000 0.168228 1
H H4 1 0.821186 0.000000 0.820191 1
Pb Pb5 1 0.524761 0.500000 0.524221 1
C C6 1 0.095387 0.000000 0.003485 1
I I7 1 0.038363 0.500000 0.551006 1
I I8 1 0.562853 0.000000 0.494216 1
I I9 1 0.571761 0.500000 0.027564 1
N N10 1 0.865128 0.000000 0.975112 1