data_Ti2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   4.4
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   96.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiHg
_chemical_formula_sum   'Ti2 Ni1 Hg1'
_cell_volume   66.48
_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  0.38  0.2  0.83  1.0
  Ti  Ti3  1  0.15  0.0  0.36  1.0
  Ni  Ni1  1  0.65  0.0  0.16  1.0
  Hg  Hg0  1  0.78  0.2  0.43  1.0

data_Ti2NiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.4
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   96.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiHg
_chemical_formula_sum   'Ti2 Ni1 Hg1'
_cell_volume   66.48
_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  0.15  0.0  0.36  1.0
  Ti  Ti1  1  0.38  0.2  0.83  1.0
  Ni  Ni2  1  0.65  0.0  0.16  1.0
  Hg  Hg3  1  0.78  0.2  0.43  1.0

Ti Ti Ni Hg
Ti Ti Ni Hg 0 2 o o + 0 3 o o o 1 2 - o o 1 2 o o o 1 3 - o o 2 3 o o o 