data_[Cu2Bi2Br8]
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 [P-1]
_cell_length_a [6.5624]
_cell_length_b [6.7429]
_cell_length_c [10.4388]
_cell_angle_alpha [104.8116]
_cell_angle_beta [104.1073]
_cell_angle_gamma [102.4293]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuBiBr4]
_chemical_formula_sum '[Cu2 Bi2 Br8]'
_cell_volume [413.6877]
_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  2  0.3693  0.1292  0.7491  1.0
  Bi  Bi1  2  0.0708  0.3191  0.1404  1.0
  Br  Br2  2  0.0838  0.8013  0.6526  1.0
  Br  Br3  2  0.2071  0.4003  0.8953  1.0
  Br  Br4  2  0.3108  0.0047  0.1055  1.0
  Br  Br5  2  0.4291  0.6491  0.3475  1.0
]