data_[La20Pr4Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pr  1.1300  1.8500  1.0600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9936]
_cell_length_b [9.6360]
_cell_length_c [10.6022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La5PrIr3]
_chemical_formula_sum '[La20 Pr4 Ir12]'
_cell_volume [1212.3974]
_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
[
  La  La0  8  0.1657  0.1955  0.6662  1
  La  La1  4  0.0000  0.3027  0.0000  1
  La  La2  4  0.0666  0.5000  0.3700  1
  La  La3  4  0.2315  0.0000  0.0361  1
  Pr  Pr4  4  0.1028  0.0000  0.2986  1
  Ir  Ir5  4  0.1638  0.5000  0.6670  1
  Ir  Ir6  4  0.1669  0.5000  0.1661  1
  Ir  Ir7  2  0.0000  0.0000  0.0000  1
  Ir  Ir8  2  0.0000  0.0000  0.5000  1
]