data_[Pr16Ir2Au4]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2885]
_cell_length_b [5.1865]
_cell_length_c [7.1233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr8IrAu2]
_chemical_formula_sum '[Pr16 Ir2 Au4]'
_cell_volume [665.7442]
_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  0.0263  0.0000  0.7825  1.0
  Pr  Pr1  4  0.0871  0.5000  0.4394  1.0
  Pr  Pr2  4  0.1584  0.5000  0.9691  1.0
  Pr  Pr3  4  0.2037  0.0000  0.3282  1.0
  Ir  Ir4  2  0.0000  0.5000  0.0000  1.0
  Au  Au5  4  0.1923  0.0000  0.7409  1.0
]