data_CdAg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   143.42
_cell_angle_beta   130.35
_cell_angle_gamma   63.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAg2Hg
_chemical_formula_sum   'Cd1 Ag2 Hg1'
_cell_volume   80.52
_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  Cd2  1  0.0  0.0  0.75  1.0
  Ag  Ag0  1  0.0  0.0  0.05  1.0
  Ag  Ag1  1  0.77  0.0  0.35  1.0
  Hg  Hg3  1  0.0  0.37  0.45  1.0

data_CdAg2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.74
_cell_length_c   5.64
_cell_angle_alpha   114.82
_cell_angle_beta   108.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAg2Hg
_chemical_formula_sum   'Cd1 Ag2 Hg1'
_cell_volume   80.52
_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  0.25  0.25  0.25  1.0
  Ag  Ag1  1  0.42  0.65  0.42  1.0
  Ag  Ag2  1  0.95  0.95  0.95  1.0
  Hg  Hg3  1  0.55  0.92  0.92  1.0

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