data_[Cd12In4Hg20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3987]
_cell_length_b [10.4918]
_cell_length_c [9.6033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cd3InHg5]
_chemical_formula_sum '[Cd12 In4 Hg20]'
_cell_volume [1094.4693]
_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
[
  Cd  Cd0  4  0.0124  0.5000  0.8249  1.0
  Cd  Cd1  4  0.0300  0.0000  0.6902  1.0
  Cd  Cd2  2  0.0000  0.0000  0.0000  1.0
  Cd  Cd3  2  0.0000  0.5000  0.5000  1.0
  In  In4  4  0.2373  0.0000  0.4155  1.0
  Hg  Hg5  8  0.0999  0.2506  0.4398  1.0
  Hg  Hg6  4  0.0000  0.2709  0.0000  1.0
  Hg  Hg7  4  0.2367  0.5000  0.2424  1.0
  Hg  Hg8  4  0.2487  0.0000  0.0966  1.0
]