data_[Ca2Cd8Hg14]
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 [12.8207]
_cell_length_b [6.1976]
_cell_length_c [9.5216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCd4Hg7]
_chemical_formula_sum '[Ca2 Cd8 Hg14]'
_cell_volume [646.5063]
_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  0.0020  0.5000  0.3326  1.0
  Cd  Cd2  4  0.2468  0.5000  0.3305  1.0
  Hg  Hg3  4  0.0007  0.0000  0.3394  1.0
  Hg  Hg4  4  0.2405  0.5000  0.6567  1.0
  Hg  Hg5  4  0.2488  0.5000  0.0011  1.0
  Hg  Hg6  2  0.0000  0.5000  0.0000  1.0
]