# generated using pymatgen
data_Mo3S3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56415841
_cell_length_b   6.56415841
_cell_length_c   6.56415790
_cell_angle_alpha   94.20850875
_cell_angle_beta   94.20850875
_cell_angle_gamma   94.20849828
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3S3Br
_chemical_formula_sum   'Mo6 S6 Br2'
_cell_volume   280.43071346
_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
  Mo  Mo0  1  0.54936200  0.40826300  0.22037500  1.0
  Mo  Mo1  1  0.40826300  0.22037500  0.54936200  1.0
  Mo  Mo2  1  0.22037500  0.54936200  0.40826300  1.0
  Mo  Mo3  1  0.45063800  0.59173700  0.77962500  1.0
  Mo  Mo4  1  0.59173700  0.77962500  0.45063800  1.0
  Mo  Mo5  1  0.77962500  0.45063800  0.59173700  1.0
  S  S6  1  0.71744000  0.13447500  0.37735700  1.0
  S  S7  1  0.13447500  0.37735700  0.71744000  1.0
  S  S8  1  0.37735700  0.71744000  0.13447500  1.0
  S  S9  1  0.28256000  0.86552500  0.62264300  1.0
  S  S10  1  0.86552500  0.62264300  0.28256000  1.0
  S  S11  1  0.62264300  0.28256000  0.86552500  1.0
  Br  Br12  1  0.19067700  0.19067700  0.19067700  1.0
  Br  Br13  1  0.80932300  0.80932300  0.80932300  1.0