data_Ti2CdHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.18
_cell_angle_alpha   99.87
_cell_angle_beta   99.87
_cell_angle_gamma   33.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdHg
_chemical_formula_sum   'Ti2 Cd1 Hg1'
_cell_volume   77.52
_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
  Ti  Ti2  1  0.81  0.0  0.83  1.0
  Ti  Ti3  1  0.35  0.0  0.27  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.58  0.0  0.55  1.0

data_Ti2CdHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   5.18
_cell_length_c   5.27
_cell_angle_alpha   99.87
_cell_angle_beta   106.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdHg
_chemical_formula_sum   'Ti2 Cd1 Hg1'
_cell_volume   77.52
_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
  Ti  Ti0  1  0.0  0.27  0.35  1.0
  Ti  Ti1  1  0.0  0.83  0.81  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.55  0.58  1.0

Ti Ti Cd Hg