data_[Pr18Y36Mg3]
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 [R-3m]
_cell_length_a [13.2135]
_cell_length_b [13.2135]
_cell_length_c [13.0524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr6Y12Mg]
_chemical_formula_sum '[Pr18 Y36 Mg3]'
_cell_volume [1973.5755]
_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  0.0910  0.1821  0.7737  1
  Y  Y1  18  0.0000  0.2617  0.0000  1
  Y  Y2  18  0.0500  0.5250  0.1168  1
  Mg  Mg3  3  0.0000  0.0000  0.0000  1
]