data_Ti2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   3.82
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   92.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgIr
_chemical_formula_sum   'Ti2 Hg1 Ir1'
_cell_volume   67.93
_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  0.3  0.91  0.34  1.0
  Ti  Ti3  1  0.34  0.91  0.71  1.0
  Hg  Hg0  1  0.85  0.0  0.02  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Ti2HgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   3.82
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   92.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgIr
_chemical_formula_sum   'Ti2 Hg1 Ir1'
_cell_volume   67.93
_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  0.3  0.91  0.34  1.0
  Ti  Ti1  1  0.34  0.91  0.71  1.0
  Hg  Hg2  1  0.85  0.0  0.02  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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