data_[Ba2Cu2Re2O12]
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
  Re  1.9000  1.3500  0.7125
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.6024]
_cell_length_b [8.8234]
_cell_length_c [5.6456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaCuReO6]
_chemical_formula_sum '[Ba2 Cu2 Re2 O12]'
_cell_volume [278.1401]
_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  2  0.0000  0.0345  0.0000  1.0
  Cu  Cu1  2  0.0000  0.3372  0.5000  1.0
  Re  Re2  2  0.0000  0.6775  0.5000  1.0
  O  O3  4  0.1069  0.4967  0.6887  1.0
  O  O4  4  0.1491  0.7883  0.7373  1.0
  O  O5  4  0.2029  0.1905  0.6550  1.0
]