data_[Ba4Cu2I1Br1O4]
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
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5977]
_cell_length_b [4.3876]
_cell_length_c [10.4020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4Cu2IBrO4]
_chemical_formula_sum '[Ba4 Cu2 I1 Br1 O4]'
_cell_volume [336.1676]
_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
[
  Ba  Ba0  2  0.2463  0.0000  0.7438  1.0
  Ba  Ba1  2  0.2484  0.5000  0.2512  1.0
  Cu  Cu2  1  0.0000  0.5000  0.5000  1.0
  Cu  Cu3  1  0.5000  0.0000  0.5000  1.0
  I  I4  1  0.5000  0.5000  0.0000  1.0
  Br  Br5  1  0.0000  0.0000  0.0000  1.0
  O  O6  2  0.0592  0.5000  0.6790  1.0
  O  O7  2  0.4396  0.0000  0.3206  1.0
]