data_[Pr6Ru6Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2285]
_cell_length_b [4.2285]
_cell_length_c [32.8370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PrRuCl]
_chemical_formula_sum '[Pr6 Ru6 Cl6]'
_cell_volume [508.4794]
_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
[
  Pr  Pr0  3  0.0000  0.0000  0.1468  1.0
  Pr  Pr1  3  0.0000  0.0000  0.2726  1.0
  Ru  Ru2  3  0.0000  0.0000  0.5430  1.0
  Ru  Ru3  3  0.0000  0.0000  0.8764  1.0
  Cl  Cl4  3  0.0000  0.0000  0.7617  1.0
  Cl  Cl5  3  0.0000  0.0000  0.9910  1.0
]