data_[Ca16Cd2Hg4]
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 [9.4705]
_cell_length_b [14.2545]
_cell_length_c [5.9579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8CdHg2]
_chemical_formula_sum '[Ca16 Cd2 Hg4]'
_cell_volume [770.4751]
_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  8  0.1966  0.1260  0.0899  1.0
  Ca  Ca1  4  0.0000  0.2324  0.5000  1.0
  Ca  Ca2  4  0.1273  0.5000  0.3116  1.0
  Cd  Cd3  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg4  4  0.0000  0.3154  0.0000  1.0
]