data_TiNbHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   7.09
_cell_angle_alpha   156.57
_cell_angle_beta   156.57
_cell_angle_gamma   33.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbHg
_chemical_formula_sum   'Ti1 Nb1 Hg1'
_cell_volume   56.25
_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
  Ti  Ti2  1  0.0  0.0  0.1  1.0
  Nb  Nb1  1  0.0  0.0  0.44  1.0
  Hg  Hg0  1  0.0  0.0  0.04  1.0

data_TiNbHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   106.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNbHg
_chemical_formula_sum   'Ti2 Nb2 Hg2'
_cell_volume   112.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.9  1.0
  Nb  Nb1  2  0.0  0.0  0.56  1.0
  Hg  Hg2  2  0.0  0.0  0.96  1.0

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