data_[Re6I18]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.3111]
_cell_length_b [11.4435]
_cell_length_c [9.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ReI3]
_chemical_formula_sum '[Re6 I18]'
_cell_volume [967.4929]
_cell_formula_units_Z [6]
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  4  0.3352  0.1411  0.8623  1
  Re  Re1  2  0.3284  0.2500  0.6440  1
  I  I2  4  0.0428  0.0912  0.8086  1
  I  I3  4  0.3282  0.0085  0.6213  1
  I  I4  4  0.3540  0.5895  0.0169  1
  I  I5  2  0.0513  0.2500  0.4528  1
  I  I6  2  0.3541  0.2500  0.1222  1
  I  I7  2  0.4035  0.7500  0.3897  1
]