data_[Tl8Cu2Br10]
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 [I4]
_cell_length_a [10.1751]
_cell_length_b [10.1751]
_cell_length_c [6.6925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Tl4CuBr5]
_chemical_formula_sum '[Tl8 Cu2 Br10]'
_cell_volume [692.8984]
_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  8  0.0913  0.3045  0.5040  1.0
  Cu  Cu1  2  0.0000  0.0000  0.0700  1.0
  Br  Br2  8  0.0948  0.2450  0.9946  1.0
  Br  Br3  2  0.0000  0.0000  0.4458  1.0
]