data_[Pr36Hg18C3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Hg  2.0000  1.5000  1.2450
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5170]
_cell_length_b [12.5170]
_cell_length_c [13.2896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr12Hg6C]
_chemical_formula_sum '[Pr36 Hg18 C3]'
_cell_volume [1803.1897]
_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  0.0348  0.1797  0.8872  1.0
  Pr  Pr1  18  0.0353  0.8488  0.3861  1.0
  Hg  Hg2  18  0.0030  0.6030  0.2510  1.0
  C  C3  3  0.0000  0.0000  0.0000  1.0
]