data_[Re2P2Cl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9040]
_cell_length_b [9.0177]
_cell_length_c [9.5081]
_cell_angle_alpha [101.0962]
_cell_angle_beta [95.5668]
_cell_angle_gamma [95.7634]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RePCl9]
_chemical_formula_sum '[Re2 P2 Cl18]'
_cell_volume [573.8402]
_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  0.3892  0.3701  0.3291  1
  P  P1  2  0.0489  0.1895  0.7790  1
  Cl  Cl2  2  0.0592  0.8036  0.4168  1
  Cl  Cl3  2  0.0650  0.2834  0.2422  1
  Cl  Cl4  2  0.1567  0.3926  0.8854  1
  Cl  Cl5  2  0.1589  0.8940  0.1213  1
  Cl  Cl6  2  0.2572  0.0563  0.7698  1
  Cl  Cl7  2  0.2837  0.5162  0.5489  1
  Cl  Cl8  2  0.3739  0.5813  0.2192  1
  Cl  Cl9  2  0.4177  0.1627  0.4416  1
  Cl  Cl10  2  0.4820  0.7596  0.8693  1
]