data_[Pr6Al14Ir8]
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 [C2/m]
_cell_length_a [15.8504]
_cell_length_b [4.3021]
_cell_length_c [9.6887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3Al7Ir4]
_chemical_formula_sum '[Pr6 Al14 Ir8]'
_cell_volume [536.6861]
_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  0.1914  0.5000  0.1978  1
  Pr  Pr1  2  0.0000  0.0000  0.5000  1
  Al  Al2  4  0.0042  0.5000  0.7879  1
  Al  Al3  4  0.1587  0.0000  0.9219  1
  Al  Al4  4  0.1847  0.5000  0.5239  1
  Al  Al5  2  0.0000  0.0000  0.0000  1
  Ir  Ir6  4  0.1106  0.0000  0.3335  1
  Ir  Ir7  4  0.1611  0.5000  0.7844  1
]