data_[Ca4Pr12Hg12]
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 [Cmmm]
_cell_length_a [10.7339]
_cell_length_b [10.9212]
_cell_length_c [7.4652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca(PrHg)3]
_chemical_formula_sum '[Ca4 Pr12 Hg12]'
_cell_volume [875.1210]
_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
[
  Ca  Ca0  4  0.2217  0.5000  0.0000  1.0
  Pr  Pr1  4  0.0000  0.2264  0.0000  1.0
  Pr  Pr2  4  0.0000  0.2788  0.5000  1.0
  Pr  Pr3  4  0.2499  0.0000  0.5000  1.0
  Hg  Hg4  8  0.2500  0.2500  0.2494  1.0
  Hg  Hg5  4  0.0000  0.0000  0.2675  1.0
]