data_[Pr16Y16Hg8]
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
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.5135]
_cell_length_b [10.3143]
_cell_length_c [16.8004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Pr2Y2Hg]
_chemical_formula_sum '[Pr16 Y16 Hg8]'
_cell_volume [1301.9722]
_cell_formula_units_Z [8]
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  0.0000  0.0000  0.2959  1.0
  Pr  Pr1  8  0.2061  0.0000  0.5000  1.0
  Y  Y2  16  0.0000  0.2031  0.1036  1.0
  Hg  Hg3  8  0.2500  0.2500  0.2500  1.0
]