data_[Ba8Re12O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Re  1.9000  1.3500  0.7125
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7095]
_cell_length_b [5.8636]
_cell_length_c [7.8796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Re3O10]
_chemical_formula_sum '[Ba8 Re12 O40]'
_cell_volume [797.2214]
_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  0.1111  0.5000  0.7182  1
  Ba  Ba1  4  0.2144  0.5000  0.3091  1
  Re  Re2  4  0.0000  0.2825  0.0000  1
  Re  Re3  4  0.0798  0.0000  0.4654  1
  Re  Re4  4  0.1803  0.0000  0.0133  1
  O  O5  8  0.1059  0.2377  0.0143  1
  O  O6  8  0.1401  0.2392  0.4603  1
  O  O7  4  0.0000  0.2053  0.5000  1
  O  O8  4  0.0258  0.5000  0.2076  1
  O  O9  4  0.0264  0.0000  0.1871  1
  O  O10  4  0.1329  0.0000  0.7374  1
  O  O11  4  0.2300  0.0000  0.2652  1
  O  O12  4  0.2500  0.2500  0.0000  1
]