data_[Re18Cl54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.3551]
_cell_length_b [10.3551]
_cell_length_c [20.1553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ReCl3]
_chemical_formula_sum '[Re18 Cl54]'
_cell_volume [1871.6519]
_cell_formula_units_Z [18]
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  18  0.0780  0.1560  0.2747  1
  Cl  Cl1  18  0.0227  0.5114  0.3898  1
  Cl  Cl2  18  0.1041  0.8959  0.1647  1
  Cl  Cl3  18  0.1068  0.2136  0.3900  1
]