data_TiHg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.13
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   92.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Os
_chemical_formula_sum   'Ti1 Hg2 Os1'
_cell_volume   75.79
_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  0.36  0.0  0.47  1.0
  Hg  Hg0  1  0.79  0.57  0.59  1.0
  Hg  Hg1  1  0.45  0.0  0.15  1.0
  Os  Os2  1  0.83  0.57  0.18  1.0

data_TiHg2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.13
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   92.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Os
_chemical_formula_sum   'Ti1 Hg2 Os1'
_cell_volume   75.79
_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  0.36  0.0  0.47  1.0
  Hg  Hg1  1  0.45  0.0  0.15  1.0
  Hg  Hg2  1  0.79  0.57  0.59  1.0
  Os  Os3  1  0.83  0.57  0.18  1.0

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