data_[Ba4Tl4Cu8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [C2/c]
_cell_length_a [10.5851]
_cell_length_b [15.5977]
_cell_length_c [10.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTl(CuBr3)2]
_chemical_formula_sum '[Ba4 Tl4 Cu8 Br24]'
_cell_volume [1589.0621]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  4  0.0000  0.4480  0.7500  1.0
  Tl  Tl1  4  0.0000  0.0872  0.2500  1.0
  Cu  Cu2  8  0.2381  0.3443  0.2729  1.0
  Br  Br3  8  0.0544  0.3820  0.0768  1.0
  Br  Br4  8  0.1883  0.0314  0.5980  1.0
  Br  Br5  8  0.2220  0.3016  0.7181  1.0
]