data_[Tl2Ga6Br16]
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 [C2/m]
_cell_length_a [11.5434]
_cell_length_b [7.9556]
_cell_length_c [10.3877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlGa3Br8]
_chemical_formula_sum '[Tl2 Ga6 Br16]'
_cell_volume [953.3625]
_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  2  0.0000  0.0000  0.0000  1
  Ga  Ga1  4  0.1129  0.5000  0.2593  1
  Ga  Ga2  2  0.0000  0.0000  0.5000  1
  Br  Br3  8  0.0111  0.2592  0.7371  1
  Br  Br4  4  0.2088  0.5000  0.0634  1
  Br  Br5  4  0.2307  0.5000  0.4484  1
]