data_[Ca8Cd4Hg8]
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 [C2/m]
_cell_length_a [12.0921]
_cell_length_b [4.6142]
_cell_length_c [11.4213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2CdHg2]
_chemical_formula_sum '[Ca8 Cd4 Hg8]'
_cell_volume [573.3799]
_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  0.0020  0.5000  0.6718  1.0
  Ca  Ca1  4  0.1855  0.5000  0.1066  1.0
  Cd  Cd2  4  0.2065  0.0000  0.3417  1.0
  Hg  Hg3  4  0.0407  0.0000  0.8893  1.0
  Hg  Hg4  4  0.1364  0.0000  0.5724  1.0
]