data_[Re2I6O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pmc2_1]
_cell_length_a [19.1164]
_cell_length_b [10.3578]
_cell_length_c [8.8516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ReI3O]
_chemical_formula_sum '[Re2 I6 O2]'
_cell_volume [1752.6426]
_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
[
  Re  Re0  2  0.5000  0.2825  0.2927  1
  I  I1  4  0.3923  0.4329  0.3106  1
  I  I2  2  0.5000  0.1941  0.0201  1
  O  O3  2  0.5000  0.1630  0.4255  1
]