data_[Ba2Re2Ni2O12]
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
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.3397]
_cell_length_b [8.9236]
_cell_length_c [5.7221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaReNiO6]
_chemical_formula_sum '[Ba2 Re2 Ni2 O12]'
_cell_volume [272.4581]
_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  0.0163  0.0000  1.0
  Re  Re1  2  0.0000  0.6744  0.5000  1.0
  Ni  Ni2  2  0.0000  0.3367  0.5000  1.0
  O  O3  4  0.1070  0.5004  0.6864  1.0
  O  O4  4  0.1753  0.7936  0.7109  1.0
  O  O5  4  0.2026  0.1921  0.6745  1.0
]