data_Ti2NbHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.44
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   102.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbHg
_chemical_formula_sum   'Ti2 Nb1 Hg1'
_cell_volume   73.02
_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  0.08  0.22  0.25  1.0
  Ti  Ti3  1  0.53  0.22  0.4  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.81  0.0  0.83  1.0

data_Ti2NbHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.44
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   102.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbHg
_chemical_formula_sum   'Ti2 Nb1 Hg1'
_cell_volume   73.02
_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  0.08  0.22  0.25  1.0
  Ti  Ti1  1  0.53  0.22  0.4  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.81  0.0  0.83  1.0

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