data_[Cd2In6Hg12]
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 [P2_1/m]
_cell_length_a [12.8846]
_cell_length_b [3.2768]
_cell_length_c [12.9116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cd(InHg2)3]
_chemical_formula_sum '[Cd2 In6 Hg12]'
_cell_volume [533.7590]
_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
[
  Cd  Cd0  2  0.0359  0.7500  0.6640  1.0
  In  In1  2  0.1009  0.7500  0.0892  1.0
  In  In2  2  0.3835  0.2500  0.5242  1.0
  In  In3  2  0.4456  0.7500  0.8717  1.0
  Hg  Hg4  2  0.1261  0.2500  0.8685  1.0
  Hg  Hg5  2  0.1481  0.7500  0.4891  1.0
  Hg  Hg6  2  0.1912  0.2500  0.2910  1.0
  Hg  Hg7  2  0.2731  0.2500  0.7133  1.0
  Hg  Hg8  2  0.3226  0.7500  0.0468  1.0
  Hg  Hg9  2  0.4235  0.2500  0.2948  1.0
]