data_[Tl6Cu2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.5945]
_cell_length_b [9.5562]
_cell_length_c [6.6358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3CuBr4]
_chemical_formula_sum '[Tl6 Cu2 Br8]'
_cell_volume [608.4118]
_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  0.1988  0.6551  0.0599  1.0
  Tl  Tl1  2  0.0000  0.9101  0.5626  1.0
  Cu  Cu2  2  0.0000  0.2078  0.9897  1.0
  Br  Br3  4  0.2286  0.3117  0.0808  1.0
  Br  Br4  2  0.0000  0.2467  0.6128  1.0
  Br  Br5  2  0.0000  0.9542  0.0689  1.0
]