data_[Ca8Pr6Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7856]
_cell_length_b [9.7973]
_cell_length_c [18.7415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca4Pr3Hg4]
_chemical_formula_sum '[Ca8 Pr6 Hg8]'
_cell_volume [695.0935]
_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
[
  Ca  Ca0  8  0.0000  0.1841  0.3349  1
  Pr  Pr1  4  0.0000  0.0000  0.0945  1
  Pr  Pr2  2  0.0000  0.5000  0.0000  1
  Hg  Hg3  4  0.0000  0.2784  0.5000  1
  Hg  Hg4  4  0.0000  0.5000  0.2653  1
]