data_[Cu3Bi1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.7002]
_cell_length_b [7.4940]
_cell_length_c [18.7084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cu3BiBr8]
_chemical_formula_sum '[Cu3 Bi1 Br8]'
_cell_volume [1079.5765]
_cell_formula_units_Z [1]
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  2  0.5395  0.2134  0.5062  1
  Cu  Cu1  1  0.8438  0.0000  0.4522  1
  Bi  Bi2  1  0.1266  0.5000  0.5129  1
  Br  Br3  2  0.0021  0.2459  0.4049  1
  Br  Br4  2  0.3178  0.2456  0.5959  1
  Br  Br5  1  0.5149  0.5000  0.4419  1
  Br  Br6  1  0.5338  0.0000  0.4037  1
  Br  Br7  1  0.7273  0.0000  0.5734  1
  Br  Br8  1  0.8563  0.5000  0.6019  1
]