data_[Pr8Sn20Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5212]
_cell_length_b [26.8441]
_cell_length_c [7.3660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2Sn5Ir3]
_chemical_formula_sum '[Pr8 Sn20 Ir12]'
_cell_volume [893.9823]
_cell_formula_units_Z [4]
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  0.0000  0.1730  0.2306  1
  Pr  Pr1  4  0.0000  0.4767  0.2532  1
  Sn  Sn2  4  0.0000  0.0488  0.0896  1
  Sn  Sn3  4  0.0000  0.1211  0.7578  1
  Sn  Sn4  4  0.0000  0.2901  0.0130  1
  Sn  Sn5  4  0.0000  0.2944  0.4361  1
  Sn  Sn6  4  0.0000  0.4029  0.8809  1
  Ir  Ir7  4  0.0000  0.0507  0.4707  1
  Ir  Ir8  4  0.0000  0.2230  0.7236  1
  Ir  Ir9  4  0.0000  0.3935  0.5092  1
]