data_[Ca2Cd2Hg28]
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 [Amm2]
_cell_length_a [10.6499]
_cell_length_b [7.2585]
_cell_length_c [10.9651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaCdHg14]
_chemical_formula_sum '[Ca2 Cd2 Hg28]'
_cell_volume [847.6275]
_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  0.6448  1
  Cd  Cd1  2  0.0000  0.0000  0.1767  1
  Hg  Hg2  8  0.2436  0.2248  0.0965  1
  Hg  Hg3  4  0.0000  0.2297  0.9054  1
  Hg  Hg4  4  0.2518  0.0000  0.8267  1
  Hg  Hg5  4  0.2534  0.0000  0.3650  1
  Hg  Hg6  4  0.5000  0.2335  0.9011  1
  Hg  Hg7  2  0.5000  0.0000  0.1603  1
  Hg  Hg8  2  0.5000  0.0000  0.6360  1
]