data_[Ba2Tl2Cu2Br8]
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 [P2_1/m]
_cell_length_a [7.2678]
_cell_length_b [7.3694]
_cell_length_c [9.1756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTlCuBr4]
_chemical_formula_sum '[Ba2 Tl2 Cu2 Br8]'
_cell_volume [468.3464]
_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
[
  Ba  Ba0  2  0.2371  0.2500  0.5574  1.0
  Tl  Tl1  2  0.2641  0.2500  0.0601  1.0
  Cu  Cu2  2  0.2258  0.7500  0.3114  1.0
  Br  Br3  4  0.0060  0.5050  0.7410  1.0
  Br  Br4  2  0.4080  0.7500  0.5856  1.0
  Br  Br5  2  0.4119  0.7500  0.1308  1.0
]