data_[Pr21Y36In3]
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 [R-3]
_cell_length_a [12.1190]
_cell_length_b [12.1190]
_cell_length_c [16.0367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr7Y12In]
_chemical_formula_sum '[Pr21 Y36 In3]'
_cell_volume [2039.7534]
_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  18  0.0619  0.8771  0.7936  1
  Pr  Pr1  3  -0.0000  0.0000  0.5000  1
  Y  Y2  18  0.0400  0.5802  0.7146  1
  Y  Y3  18  0.0578  0.4772  0.0848  1
  In  In4  3  0.0000  0.0000  0.0000  1
]