data_CdHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   146.31
_cell_angle_beta   131.67
_cell_angle_gamma   60.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHg3
_chemical_formula_sum   'Cd1 Hg3'
_cell_volume   103.59
_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  0.83  0.0  0.63  1.0
  Hg  Hg2  1  0.0  0.0  0.47  1.0
  Hg  Hg3  1  0.0  0.59  0.84  1.0

data_CdHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.17
_cell_length_c   6.32
_cell_angle_alpha   114.17
_cell_angle_beta   106.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHg3
_chemical_formula_sum   'Cd1 Hg3'
_cell_volume   103.59
_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  0.47  0.47  1.0
  Hg  Hg2  1  0.0  0.63  0.8  1.0
  Hg  Hg3  1  0.41  0.25  0.25  1.0

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