data_TiHgPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.3
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgPb2
_chemical_formula_sum   'Ti1 Hg1 Pb2'
_cell_volume   98.34
_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  0.33  1.0
  Hg  Hg0  1  0.72  0.15  0.89  1.0
  Pb  Pb1  1  0.0  0.0  0.49  1.0
  Pb  Pb2  1  0.72  0.15  0.91  1.0

data_TiHgPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.3
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgPb2
_chemical_formula_sum   'Ti1 Hg1 Pb2'
_cell_volume   98.34
_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  0.33  1.0
  Hg  Hg1  1  0.72  0.15  0.89  1.0
  Pb  Pb2  1  0.0  0.0  0.49  1.0
  Pb  Pb3  1  0.72  0.15  0.91  1.0

Ti Hg Pb Pb
Ti Hg Pb Pb 0 2 o o o 1 3 o o o 