data_[Ga4Hg12Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.3182]
_cell_length_b [8.5453]
_cell_length_c [6.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [GaHg3Br]
_chemical_formula_sum '[Ga4 Hg12 Br4]'
_cell_volume [659.3637]
_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  0.2488  0.3040  0.4630  1
  Hg  Hg1  4  0.0011  0.7546  0.7758  1
  Hg  Hg2  4  0.0138  0.2928  0.7802  1
  Hg  Hg3  4  0.1850  0.5293  0.7021  1
  Br  Br4  4  0.2209  0.0276  0.7763  1
]