data_[Ga2I2Br2]
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 [P1]
_cell_length_a [5.6951]
_cell_length_b [6.0143]
_cell_length_c [8.9687]
_cell_angle_alpha [72.4591]
_cell_angle_beta [73.0917]
_cell_angle_gamma [73.1382]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaIBr]
_chemical_formula_sum '[Ga2 I2 Br2]'
_cell_volume [273.2631]
_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
[
  Ga  Ga0  1  0.6719  0.5681  0.0807  1
  Ga  Ga1  1  0.9536  0.8491  0.9322  1
  I  I2  1  0.6843  0.3018  0.3558  1
  I  I3  1  0.6908  0.3141  0.8707  1
  Br  Br4  1  0.2099  0.8345  0.6788  1
  Br  Br5  1  0.2211  0.8244  0.1189  1
]