data_[Tl1Cu2Re1Br1]
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
  Re  1.9000  1.3500  0.7125
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6598]
_cell_length_b [4.6598]
_cell_length_c [4.9311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TlCu2ReBr]
_chemical_formula_sum '[Tl1 Cu2 Re1 Br1]'
_cell_volume [107.0737]
_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  1  0.5000  0.5000  0.5000  1
  Cu  Cu1  2  0.0000  0.5000  0.0000  1
  Re  Re2  1  0.0000  0.0000  0.5000  1
  Br  Br3  1  0.0000  0.0000  0.0000  1
]