data_[Re2Se6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [2.9737]
_cell_length_b [13.9900]
_cell_length_c [21.4901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [ReSe3I]
_chemical_formula_sum '[Re2 Se6 I2]'
_cell_volume [894.0366]
_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  0.0000  0.5000  0.4489  1
  Se  Se1  4  0.0000  0.1231  0.4025  1
  Se  Se2  2  0.0000  0.0000  0.5416  1
  I  I3  2  0.0000  0.5000  0.7045  1
]