data_[Ba4Cu6Br2Cl2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.5794]
_cell_length_b [5.5794]
_cell_length_c [14.8462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ba2Cu3BrClO4]
_chemical_formula_sum '[Ba4 Cu6 Br2 Cl2 O8]'
_cell_volume [462.1624]
_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  4  0.0000  0.0000  0.3656  1.0
  Cu  Cu1  4  0.0000  0.5000  0.5002  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.0000  0.5000  0.7500  1.0
  Cl  Cl4  2  0.0000  0.5000  0.2500  1.0
  O  O5  8  0.2425  0.2425  0.0000  1.0
]