data_TiHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   10.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Sb
_chemical_formula_sum   'Ti1 Hg2 Sb1'
_cell_volume   96.44
_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  Ti3  1  0.0  0.0  0.48  1.0
  Hg  Hg0  1  0.02  0.0  0.47  1.0
  Hg  Hg1  1  0.0  0.0  0.78  1.0
  Sb  Sb2  1  0.02  0.0  0.54  1.0

data_TiHg2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   10.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Sb
_chemical_formula_sum   'Ti1 Hg2 Sb1'
_cell_volume   96.44
_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  0.0  0.0  0.48  1.0
  Hg  Hg1  1  0.0  0.0  0.78  1.0
  Hg  Hg2  1  0.02  0.0  0.47  1.0
  Sb  Sb3  1  0.02  0.0  0.54  1.0

Ti Hg Hg Sb
Ti Hg Hg Sb 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 2 2 o + o 2 2 + o o 2 3 o o o 