data_[Pr20Cu8Hg4]
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 [I4/mcm]
_cell_length_a [8.3083]
_cell_length_b [8.3083]
_cell_length_c [12.8909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Pr5Cu2Hg]
_chemical_formula_sum '[Pr20 Cu8 Hg4]'
_cell_volume [889.8258]
_cell_formula_units_Z [4]
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  16  0.1560  0.3440  0.6444  1.0
  Pr  Pr1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  8  0.1266  0.3734  0.0000  1.0
  Hg  Hg3  4  0.0000  0.0000  0.2500  1.0
]