data_[Ca4Hg6Pd8]
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 [C2/m]
_cell_length_a [8.8618]
_cell_length_b [4.5647]
_cell_length_c [8.9443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Hg3Pd4]
_chemical_formula_sum '[Ca4 Hg6 Pd8]'
_cell_volume [356.7795]
_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  4  0.1652  0.5000  0.2211  1
  Hg  Hg1  4  0.1613  0.5000  0.5761  1
  Hg  Hg2  2  0.0000  0.0000  0.0000  1
  Pd  Pd3  4  0.0047  0.0000  0.3372  1
  Pd  Pd4  4  0.1701  0.5000  0.9001  1
]