data_Hf2TiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   3.06
_cell_angle_alpha   99.78
_cell_angle_beta   99.78
_cell_angle_gamma   115.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiHg
_chemical_formula_sum   'Hf2 Ti1 Hg1'
_cell_volume   82.25
_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
  Hf  Hf0  1  1.0  0.38  0.45  1.0
  Hf  Hf1  1  1.0  0.62  0.45  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.98  0.0  0.0  1.0

data_Hf2TiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   115.97
_cell_angle_beta   99.78
_cell_angle_gamma   99.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiHg
_chemical_formula_sum   'Hf2 Ti1 Hg1'
_cell_volume   82.25
_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
  Hf  Hf0  1  0.45  1.0  0.38  1.0
  Hf  Hf1  1  0.45  1.0  0.62  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.98  0.0  1.0

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