data_[Tl2Cu1I1Br6]
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
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3011]
_cell_length_b [7.9207]
_cell_length_c [7.9822]
_cell_angle_alpha [88.7820]
_cell_angle_beta [64.5101]
_cell_angle_gamma [67.6067]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2CuIBr6]
_chemical_formula_sum '[Tl2 Cu1 I1 Br6]'
_cell_volume [379.5849]
_cell_formula_units_Z [1]
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  0.3809  0.8815  0.2938  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  I  I2  1  0.0000  0.5000  0.5000  1.0
  Br  Br3  2  0.0251  0.7457  0.7262  1.0
  Br  Br4  2  0.1002  0.2195  0.7024  1.0
  Br  Br5  2  0.3819  0.8397  0.8841  1.0
]