data_[Ba4Re4I4O16]
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
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7580]
_cell_length_b [8.1756]
_cell_length_c [7.9999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaReIO4]
_chemical_formula_sum '[Ba4 Re4 I4 O16]'
_cell_volume [743.7747]
_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  0.2322  0.0000  0.1588  1.0
  Re  Re1  4  0.1291  0.5000  0.2549  1.0
  I  I2  4  0.0408  0.0000  0.7551  1.0
  O  O3  8  0.1717  0.3261  0.1559  1.0
  O  O4  4  0.0242  0.5000  0.7828  1.0
  O  O5  4  0.1913  0.5000  0.4784  1.0
]