data_[Ba4Re2H2O12]
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
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2515]
_cell_length_b [8.8698]
_cell_length_c [5.6599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2ReHO6]
_chemical_formula_sum '[Ba4 Re2 H2 O12]'
_cell_volume [308.6984]
_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  4  0.0099  0.2624  0.5085  1
  Re  Re1  2  0.0024  0.0000  0.9991  1
  H  H2  2  0.1885  0.5000  0.0773  1
  O  O3  4  0.4677  0.2893  0.9825  1
  O  O4  2  0.1252  0.0000  0.4166  1
  O  O5  2  0.1858  0.5000  0.9017  1
  O  O6  2  0.2488  0.0000  0.0669  1
  O  O7  2  0.2943  0.5000  0.5523  1
]