data_[Pr36Al3Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.2075]
_cell_length_b [15.2075]
_cell_length_c [8.4803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr12AlHg6]
_chemical_formula_sum '[Pr36 Al3 Hg18]'
_cell_volume [1698.4673]
_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  0.0027  0.1407  0.3323  1
  Pr  Pr1  18  0.0689  0.4959  0.6653  1
  Al  Al2  3  0.0000  0.0000  0.0000  1
  Hg  Hg3  18  0.0203  0.7516  0.3355  1
]