data_[Ga36Br72]
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
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [21.9456]
_cell_length_b [21.9456]
_cell_length_c [8.7693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [GaBr2]
_chemical_formula_sum '[Ga36 Br72]'
_cell_volume [3657.5467]
_cell_formula_units_Z [36]
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  18  0.1325  0.4546  0.5753  1
  Ga  Ga1  18  0.1478  0.4658  0.0503  1
  Br  Br2  18  0.0117  0.2724  0.5734  1
  Br  Br3  18  0.0818  0.2170  0.2201  1
  Br  Br4  18  0.1217  0.0469  0.4927  1
  Br  Br5  18  0.1583  0.3802  0.9062  1
]