data_[Tl6Au2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.7924]
_cell_length_b [9.0110]
_cell_length_c [11.7211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Tl3AuBr4]
_chemical_formula_sum '[Tl6 Au2 Br8]'
_cell_volume [717.4091]
_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  0.0000  0.2604  0.6679  1.0
  Tl  Tl1  2  0.0000  0.0000  0.1009  1.0
  Au  Au2  2  0.0000  0.5000  0.3447  1.0
  Br  Br3  4  0.0000  0.2299  0.3483  1.0
  Br  Br4  2  0.0000  0.0000  0.8371  1.0
  Br  Br5  2  0.0000  0.5000  0.8625  1.0
]