data_[Ca2Cd6Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0578]
_cell_length_b [8.8279]
_cell_length_c [11.0214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(CdHg2)3]
_chemical_formula_sum '[Ca2 Cd6 Hg12]'
_cell_volume [533.7471]
_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  2  0.0000  0.0000  0.0000  1.0
  Cd  Cd1  4  0.3734  0.6353  0.2271  1.0
  Cd  Cd2  2  0.5000  0.0000  0.5000  1.0
  Hg  Hg3  4  0.0367  0.6721  0.7754  1.0
  Hg  Hg4  4  0.1748  0.1609  0.5443  1.0
  Hg  Hg5  4  0.4781  0.6470  0.5625  1.0
]