data_CdHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   4.35
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHg3
_chemical_formula_sum   'Cd1 Hg3'
_cell_volume   102.6
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.5  1.0
  Hg  Hg2  1  0.68  0.18  0.67  1.0
  Hg  Hg3  1  0.68  0.18  0.32  1.0

data_CdHg3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.37
_cell_length_b   7.0
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CdHg3
_chemical_formula_sum   'Cd1 Hg3'
_cell_volume   102.6
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.68  0.33  0.18  1.0
  Hg  Hg2  1  0.0  0.5  0.0  1.0

Cd Hg Hg Hg
Cd Hg Hg Hg 0 2 - o - 0 3 - o o 1 3 - o o 1 2 - o o 