data_[Tl6Ga2Br8]
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 [Pmn2_1]
_cell_length_a [11.3757]
_cell_length_b [9.6707]
_cell_length_c [6.6580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3GaBr4]
_chemical_formula_sum '[Tl6 Ga2 Br8]'
_cell_volume [732.4500]
_cell_formula_units_Z [2]
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  0.2469  0.6689  0.0606  1.0
  Tl  Tl1  2  0.0000  0.8366  0.5614  1.0
  Ga  Ga2  2  0.0000  0.1721  0.0470  1.0
  Br  Br3  4  0.2415  0.3256  0.0607  1.0
  Br  Br4  2  0.0000  0.1727  0.6024  1.0
  Br  Br5  2  0.0000  0.8547  0.0620  1.0
]