data_CdAgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   143.9
_cell_angle_beta   127.12
_cell_angle_gamma   65.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAgHg2
_chemical_formula_sum   'Cd1 Ag1 Hg2'
_cell_volume   89.23
_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  Cd1  1  0.0  0.0  0.85  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.79  0.0  0.35  1.0
  Hg  Hg3  1  0.0  0.57  0.5  1.0

data_CdAgHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.14
_cell_length_c   5.77
_cell_angle_alpha   116.44
_cell_angle_beta   108.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAgHg2
_chemical_formula_sum   'Cd1 Ag1 Hg2'
_cell_volume   89.23
_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  0.85  0.85  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.35  0.56  1.0
  Hg  Hg3  1  0.43  0.93  0.93  1.0

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