data_TiCd2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.68
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   101.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2Hg
_chemical_formula_sum   'Ti1 Cd2 Hg1'
_cell_volume   82.51
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.61  0.34  0.4  1.0
  Cd  Cd1  1  0.24  0.34  0.46  1.0
  Hg  Hg2  1  0.92  0.0  0.93  1.0

data_TiCd2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.68
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   101.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2Hg
_chemical_formula_sum   'Ti1 Cd2 Hg1'
_cell_volume   82.51
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.24  0.34  0.46  1.0
  Cd  Cd2  1  0.61  0.34  0.4  1.0
  Hg  Hg3  1  0.92  0.0  0.93  1.0

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