data_Cd3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   10.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Hg
_chemical_formula_sum   'Cd3 Hg1'
_cell_volume   96.15
_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  0.83  0.0  0.65  1.0
  Cd  Cd1  1  0.83  0.0  0.54  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.09  1.0

data_Cd3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   10.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Hg
_chemical_formula_sum   'Cd3 Hg1'
_cell_volume   96.15
_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
  Cd  Cd1  1  0.83  0.0  0.54  1.0
  Cd  Cd2  1  0.83  0.0  0.65  1.0
  Hg  Hg3  1  0.0  0.0  0.09  1.0

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