data_[Pr20Y12In4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9092]
_cell_length_b [8.1123]
_cell_length_c [11.5505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr5Y3In]
_chemical_formula_sum '[Pr20 Y12 In4]'
_cell_volume [1295.5453]
_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  8  0.1239  0.2144  0.7530  1
  Pr  Pr1  4  0.0000  0.3296  0.0000  1
  Pr  Pr2  4  0.0105  0.5000  0.3727  1
  Pr  Pr3  4  0.2382  0.0000  0.0400  1
  Y  Y4  4  0.1702  0.5000  0.2183  1
  Y  Y5  4  0.2440  0.5000  0.5279  1
  Y  Y6  2  0.0000  0.0000  0.0000  1
  Y  Y7  2  0.0000  0.0000  0.5000  1
  In  In8  4  0.0942  0.0000  0.2588  1
]