data_[Cd1In5Hg6]
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 [P-1]
_cell_length_a [6.3819]
_cell_length_b [6.9331]
_cell_length_c [8.3618]
_cell_angle_alpha [80.9023]
_cell_angle_beta [70.9065]
_cell_angle_gamma [70.0520]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdIn5Hg6]
_chemical_formula_sum '[Cd1 In5 Hg6]'
_cell_volume [328.1979]
_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  1  0.0000  0.0000  0.0000  1.0
  In  In1  2  0.3292  0.5016  0.3406  1.0
  In  In2  2  0.3321  0.0022  0.3313  1.0
  In  In3  1  0.0000  0.5000  0.0000  1.0
  Hg  Hg4  2  0.1678  0.2468  0.6707  1.0
  Hg  Hg5  2  0.1689  0.7534  0.6707  1.0
  Hg  Hg6  2  0.4934  0.7469  0.0001  1.0
]