data_[Ga12I8Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9260]
_cell_length_b [14.3496]
_cell_length_c [21.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ga3I2Br3]
_chemical_formula_sum '[Ga12 I8 Br12]'
_cell_volume [1233.4227]
_cell_formula_units_Z [4]
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  8  0.0000  0.0748  0.1307  1
  Ga  Ga1  4  0.0000  0.1109  0.7500  1
  I  I2  8  0.0000  0.3257  0.5643  1
  Br  Br3  8  0.0000  0.4288  0.1416  1
  Br  Br4  4  0.0000  0.1013  0.2500  1
]