data_[Tl2Cu2As2Br12]
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
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.4096]
_cell_length_b [11.5586]
_cell_length_c [7.2044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TlCuAsBr6]
_chemical_formula_sum '[Tl2 Cu2 As2 Br12]'
_cell_volume [612.1840]
_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  0.9839  0.5000  1.0
  Cu  Cu1  2  0.0000  0.6671  0.0000  1.0
  As  As2  2  0.0000  0.3198  0.0000  1.0
  Br  Br3  4  0.1116  0.5172  0.2279  1.0
  Br  Br4  4  0.1624  0.1849  0.2385  1.0
  Br  Br5  4  0.1944  0.8180  0.1705  1.0
]