data_[Ga4Sn4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [4.6958]
_cell_length_b [7.0367]
_cell_length_c [11.0837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [GaSnBr]
_chemical_formula_sum '[Ga4 Sn4 Br4]'
_cell_volume [366.2391]
_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  0.1325  0.5000  0.7500  1.0
  Sn  Sn1  4  0.0000  0.2500  0.9269  1.0
  Br  Br2  4  0.0000  0.2500  0.3511  1.0
]