data_[Ga4I12Br4]
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 [P2_1/c]
_cell_length_a [9.3520]
_cell_length_b [13.0585]
_cell_length_c [12.0780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GaI3Br]
_chemical_formula_sum '[Ga4 I12 Br4]'
_cell_volume [1223.1739]
_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  4  0.4740  0.6337  0.5290  1
  I  I1  4  0.1991  0.7045  0.4874  1
  I  I2  4  0.2731  0.2426  0.4037  1
  I  I3  4  0.4045  0.5292  0.3097  1
  Br  Br4  4  0.2799  0.2428  0.6552  1
]