data_[Tl4Ga4Hg4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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/m]
_cell_length_a [15.7010]
_cell_length_b [10.1161]
_cell_length_c [8.6339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlGaHgBr4]
_chemical_formula_sum '[Tl4 Ga4 Hg4 Br16]'
_cell_volume [1234.9805]
_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
[
  Tl  Tl0  4  0.2090  0.5000  0.7954  1.0
  Ga  Ga1  4  0.1855  0.5000  0.2838  1.0
  Hg  Hg2  4  0.0642  0.0000  0.8735  1.0
  Br  Br3  8  0.1734  0.3128  0.1078  1.0
  Br  Br4  4  0.0594  0.5000  0.3656  1.0
  Br  Br5  4  0.1705  0.0000  0.4628  1.0
]