data_[Tl8Ga4Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [16.7645]
_cell_length_b [9.7520]
_cell_length_c [6.6341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2GaBr3]
_chemical_formula_sum '[Tl8 Ga4 Br12]'
_cell_volume [1084.5992]
_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  8  0.1650  0.3322  0.9972  1.0
  Ga  Ga1  4  0.0000  0.1632  0.5102  1.0
  Br  Br2  8  0.1596  0.3263  0.4966  1.0
  Br  Br3  4  0.0000  0.1496  0.9602  1.0
]