data_[Cd2In2Hg1I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1173]
_cell_length_b [8.8216]
_cell_length_c [8.8528]
_cell_angle_alpha [117.6130]
_cell_angle_beta [92.6913]
_cell_angle_gamma [106.0594]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd2In2HgI6]
_chemical_formula_sum '[Cd2 In2 Hg1 I6]'
_cell_volume [528.2576]
_cell_formula_units_Z [1]
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  0.1416  0.2071  0.2207  1
  In  In1  2  0.2726  0.2067  0.7601  1
  Hg  Hg2  1  0.5000  0.0000  0.5000  1
  I  I3  2  0.0071  0.7398  0.4898  1
  I  I4  2  0.0984  0.8163  0.0490  1
  I  I5  2  0.4747  0.3825  0.2048  1
]