data_[Ba12Br2O10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1202]
_cell_length_b [12.3311]
_cell_length_c [7.0627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6BrO5]
_chemical_formula_sum '[Ba12 Br2 O10]'
_cell_volume [582.9486]
_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  8  0.2219  0.3130  0.7439  1
  Ba  Ba1  4  0.2310  0.5000  0.2842  1
  Br  Br2  2  0.0000  0.0000  0.0000  1
  O  O3  4  0.0000  0.1628  0.5000  1
  O  O4  4  0.0000  0.3274  0.0000  1
  O  O5  2  0.0000  0.5000  0.5000  1
]