data_[Pr6Al3Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4131]
_cell_length_b [4.4131]
_cell_length_c [19.6422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Pr2AlIr]
_chemical_formula_sum '[Pr6 Al3 Ir3]'
_cell_volume [331.2866]
_cell_formula_units_Z [3]
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  0.0337  1.0
  Pr  Pr1  3  0.0000  0.0000  0.2173  1.0
  Al  Al2  3  0.0000  0.0000  0.7934  1.0
  Ir  Ir3  3  0.0000  0.0000  0.4560  1.0
]