data_TiCdHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.14
_cell_angle_alpha   91.1
_cell_angle_beta   91.1
_cell_angle_gamma   108.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdHg2
_chemical_formula_sum   'Ti1 Cd1 Hg2'
_cell_volume   84.96
_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  0.13  0.0  0.0  1.0
  Hg  Hg1  1  0.51  0.16  0.57  1.0
  Hg  Hg2  1  0.51  0.84  0.57  1.0

data_TiCdHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   108.07
_cell_angle_beta   91.1
_cell_angle_gamma   91.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdHg2
_chemical_formula_sum   'Ti1 Cd1 Hg2'
_cell_volume   84.96
_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  0.0  0.13  0.0  1.0
  Hg  Hg2  1  0.57  0.51  0.16  1.0
  Hg  Hg3  1  0.57  0.51  0.84  1.0

Ti Cd Hg Hg