data_TiHg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   4.41
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Os
_chemical_formula_sum   'Ti1 Hg2 Os1'
_cell_volume   72.44
_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  0.0  1.0
  Hg  Hg0  1  0.0  0.2  0.35  1.0
  Hg  Hg1  1  0.75  0.0  0.35  1.0
  Os  Os2  1  0.75  0.2  0.0  1.0

data_TiHg2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.41
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Os
_chemical_formula_sum   'Ti1 Hg2 Os1'
_cell_volume   72.44
_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  0.0  1.0
  Hg  Hg1  1  0.0  0.2  0.35  1.0
  Hg  Hg2  1  0.75  0.0  0.35  1.0
  Os  Os3  1  0.75  0.2  -0.0  1.0

Ti Hg Hg Os
Ti Hg Hg Os 0 3 - o o 1 2 - o o 