data_[Pr12Ir4Ru2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3886]
_cell_length_b [4.1312]
_cell_length_c [9.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Ir2RuCl3]
_chemical_formula_sum '[Pr12 Ir4 Ru2 Cl6]'
_cell_volume [678.7198]
_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
[
  Pr  Pr0  4  0.0081  0.0000  0.2227  1.0
  Pr  Pr1  4  0.1541  0.5000  0.1020  1.0
  Pr  Pr2  4  0.1771  0.5000  0.5561  1.0
  Ir  Ir3  4  0.1664  0.0000  0.3309  1.0
  Ru  Ru4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1647  0.0000  0.8304  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]