data_[Pr12Cu4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8195]
_cell_length_b [7.5406]
_cell_length_c [12.3197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr6Cu2Ir]
_chemical_formula_sum '[Pr12 Cu4 Ir2]'
_cell_volume [545.4779]
_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  0.0977  0.1895  0.4309  1.0
  Pr  Pr1  4  0.2546  0.6739  0.4268  1.0
  Pr  Pr2  4  0.3963  0.0423  0.2443  1.0
  Cu  Cu3  4  0.1742  0.1101  0.7350  1.0
  Ir  Ir4  2  0.5000  0.0000  0.5000  1.0
]