data_[Cu6S2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.2549]
_cell_length_b [6.3121]
_cell_length_c [5.8798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cu3SBr]
_chemical_formula_sum '[Cu6 S2 Br2]'
_cell_volume [195.0279]
_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
[
  Cu  Cu0  4  0.2228  0.2756  0.6829  1.0
  Cu  Cu1  2  0.4259  0.0000  0.9512  1.0
  S  S2  2  0.0146  0.0000  0.8377  1.0
  Br  Br3  2  0.0650  0.5000  0.3364  1.0
]