data_[Pr12Ir4Ru2]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9147]
_cell_length_b [7.4901]
_cell_length_c [12.0008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr6Ir2Ru]
_chemical_formula_sum '[Pr12 Ir4 Ru2]'
_cell_volume [531.9552]
_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  0.1033  0.1786  0.4345  1.0
  Pr  Pr1  4  0.2433  0.6808  0.4203  1.0
  Pr  Pr2  4  0.4162  0.0561  0.2496  1.0
  Ir  Ir3  4  0.1803  0.1118  0.7294  1.0
  Ru  Ru4  2  0.5000  0.0000  0.5000  1.0
]