data_[Re2S4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.4003]
_cell_length_b [3.5865]
_cell_length_c [10.8634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ReS2I]
_chemical_formula_sum '[Re2 S4 I2]'
_cell_volume [210.0301]
_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  0.1023  0.5000  0.3241  1
  S  S1  2  0.2632  0.0000  0.4554  1
  S  S2  2  0.4411  0.5000  0.1927  1
  I  I3  2  0.4359  0.5000  0.7998  1
]