data_[Ca12Hg4Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0054]
_cell_length_b [8.6156]
_cell_length_c [7.3904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3HgPd]
_chemical_formula_sum '[Ca12 Hg4 Pd4]'
_cell_volume [572.6351]
_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  0.0926  0.7062  0.5129  1
  Ca  Ca1  4  0.2313  0.1044  0.3275  1
  Ca  Ca2  4  0.3800  0.0181  0.7975  1
  Hg  Hg3  4  0.4483  0.7037  0.9798  1
  Pd  Pd4  4  0.0672  0.0400  0.6827  1
]