data_Ti2NbHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   2.86
_cell_angle_alpha   101.27
_cell_angle_beta   101.27
_cell_angle_gamma   114.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbHg
_chemical_formula_sum   'Ti2 Nb1 Hg1'
_cell_volume   72.39
_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  0.97  0.29  0.33  1.0
  Ti  Ti3  1  0.97  0.71  0.33  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.96  0.0  0.0  1.0

data_Ti2NbHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   114.18
_cell_angle_beta   101.27
_cell_angle_gamma   101.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbHg
_chemical_formula_sum   'Ti2 Nb1 Hg1'
_cell_volume   72.39
_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  0.33  0.97  0.29  1.0
  Ti  Ti1  1  0.33  0.97  0.71  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.96  0.0  1.0

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