data_[Ba12Be6Re6O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  Re  1.9000  1.3500  0.7125
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6232]
_cell_length_b [5.6232]
_cell_length_c [30.4937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2BeReO6]
_chemical_formula_sum '[Ba12 Be6 Re6 O36]'
_cell_volume [835.0504]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1275  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2722  1.0
  Be  Be2  6  0.0000  0.0000  0.3740  1.0
  Re  Re3  3  -0.0000  -0.0000  0.5000  1.0
  Re  Re4  3  0.0000  0.0000  0.0000  1.0
  O  O5  18  0.0092  0.5046  0.2965  1.0
  O  O6  18  0.0144  0.5072  0.1309  1.0
]