data_[Cd3Hg6Bi1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7367]
_cell_length_b [3.7367]
_cell_length_c [21.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cd3Hg6Bi]
_chemical_formula_sum '[Cd3 Hg6 Bi1]'
_cell_volume [264.7104]
_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  0.0000  0.0000  0.2937  1
  Cd  Cd1  1  0.0000  0.0000  0.0000  1
  Hg  Hg2  2  0.3333  0.6667  0.0969  1
  Hg  Hg3  2  0.3333  0.6667  0.3889  1
  Hg  Hg4  2  0.3333  0.6667  0.8029  1
  Bi  Bi5  1  0.0000  0.0000  0.5000  1
]