data_[Pr2Cu18Hg4]
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 [P4/mbm]
_cell_length_a [8.4678]
_cell_length_b [8.4678]
_cell_length_c [5.1145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [PrCu9Hg2]
_chemical_formula_sum '[Pr2 Cu18 Hg4]'
_cell_volume [366.7297]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Cu  Cu1  8  0.0633  0.2059  0.5000  1
  Cu  Cu2  8  0.1772  0.6772  0.2499  1
  Cu  Cu3  2  0.0000  0.5000  0.5000  1
  Hg  Hg4  4  0.1238  0.3762  0.0000  1
]