data_[Ga12Br12F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7056]
_cell_length_b [7.7170]
_cell_length_c [10.6454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GaBrF]
_chemical_formula_sum '[Ga12 Br12 F12]'
_cell_volume [879.5741]
_cell_formula_units_Z [12]
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  0.0948  0.1933  0.6298  1
  Ga  Ga1  4  0.0000  0.2111  0.2500  1
  Br  Br2  8  0.1538  0.1973  0.1487  1
  Br  Br3  4  0.0000  0.4651  0.7500  1
  F  F4  8  0.1294  0.2069  0.4540  1
  F  F5  4  0.0000  0.0367  0.7500  1
]