data_[Ga1Cu1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8214]
_cell_length_b [6.9643]
_cell_length_c [7.6919]
_cell_angle_alpha [65.8376]
_cell_angle_beta [74.3940]
_cell_angle_gamma [85.5580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GaCuBr6]
_chemical_formula_sum '[Ga1 Cu1 Br6]'
_cell_volume [273.8447]
_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
[
  Ga  Ga0  1  0.0000  0.0000  0.0000  1
  Cu  Cu1  1  0.5000  0.5000  0.0000  1
  Br  Br2  2  0.0584  0.8248  0.3190  1
  Br  Br3  2  0.2719  0.3619  0.8597  1
  Br  Br4  2  0.3856  0.8383  0.8157  1
]