data_[Re6H6Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.1514]
_cell_length_b [3.9405]
_cell_length_c [8.0729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ReHCl]
_chemical_formula_sum '[Re6 H6 Cl6]'
_cell_volume [350.8574]
_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  2  0.0382  0.0000  0.1882  1
  Re  Re1  2  0.1767  0.0000  0.4960  1
  Re  Re2  2  0.1919  0.5000  0.3253  1
  H  H3  2  0.1401  0.0000  0.1021  1
  H  H4  2  0.2650  0.5000  0.5581  1
  H  H5  2  0.3054  0.0000  0.4645  1
  Cl  Cl6  2  0.1095  0.0000  0.7201  1
  Cl  Cl7  2  0.3267  0.5000  0.1838  1
  Cl  Cl8  2  0.4465  0.0000  0.9619  1
]