data_CdHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHg3
_chemical_formula_sum   'Cd2 Hg6'
_cell_volume   199.78
_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  1  0.0  0.82  0.32  1.0
  Cd  Cd1  1  0.3  0.91  0.96  1.0
  Hg  Hg2  1  0.0  0.92  0.96  1.0
  Hg  Hg3  1  0.64  0.76  0.96  1.0
  Hg  Hg4  1  0.36  0.76  0.96  1.0
  Hg  Hg5  1  0.3  0.8  0.32  1.0
  Hg  Hg6  1  0.66  0.96  0.32  1.0
  Hg  Hg7  1  0.95  0.96  0.32  1.0

data_CdHg3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.28
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdHg3
_chemical_formula_sum   'Cd2 Hg6'
_cell_volume   199.78
_cell_formula_units_Z   2
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  2  0.18  0.85  0.45  1.0
  Hg  Hg1  2  0.18  0.15  0.44  1.0
  Hg  Hg2  2  0.18  0.51  0.6  1.0
  Hg  Hg3  2  0.18  0.79  0.6  1.0

Cd Cd Hg Hg Hg Hg Hg Hg
Cd Cd Hg Hg Hg Hg Hg Hg 0 7 - o o 0 2 o o - 0 5 o o o 1 4 o o o 1 2 o o o 1 5 o o + 2 3 - o o 2 7 - o + 3 6 o o + 3 4 o o o 4 5 o o + 5 6 o o o 6 7 o o o 