data_[Pr36Cu3Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.9320]
_cell_length_b [11.9320]
_cell_length_c [14.1778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr12CuHg6]
_chemical_formula_sum '[Pr36 Cu3 Hg18]'
_cell_volume [1748.1098]
_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  0.0387  0.1874  0.8420  1
  Pr  Pr1  18  0.0556  0.8476  0.4018  1
  Cu  Cu2  3  0.0000  0.0000  0.0000  1
  Hg  Hg3  18  0.0171  0.4246  0.7152  1
]