data_[Cu9Te3S9Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.4767]
_cell_length_b [7.4767]
_cell_length_c [10.3935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cu3TeS3Br]
_chemical_formula_sum '[Cu9 Te3 S9 Br3]'
_cell_volume [503.1685]
_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
[
  Cu  Cu0  9  0.0665  0.5332  0.7536  1.0
  Te  Te1  3  0.0000  0.0000  0.7480  1.0
  S  S2  9  0.0033  0.5016  0.5294  1.0
  Br  Br3  3  0.0000  0.0000  0.4304  1.0
]