data_[Pr20Y4Mg12]
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
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7306]
_cell_length_b [8.2963]
_cell_length_c [11.0257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr5YMg3]
_chemical_formula_sum '[Pr20 Y4 Mg12]'
_cell_volume [1244.6043]
_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  0.1511  0.2107  0.7189  1
  Pr  Pr1  4  0.0000  0.3289  0.0000  1
  Pr  Pr2  4  0.0095  0.5000  0.6362  1
  Pr  Pr3  4  0.2430  0.0000  0.0324  1
  Y  Y4  4  0.1033  0.0000  0.2668  1
  Mg  Mg5  4  0.1577  0.5000  0.2115  1
  Mg  Mg6  4  0.2241  0.5000  0.4946  1
  Mg  Mg7  2  0.0000  0.0000  0.0000  1
  Mg  Mg8  2  0.0000  0.0000  0.5000  1
]