data_Ti2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   6.51
_cell_angle_alpha   105.02
_cell_angle_beta   105.02
_cell_angle_gamma   30.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Hg
_chemical_formula_sum   'Ti4 Hg2'
_cell_volume   110.65
_cell_formula_units_Z   2
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  0.75  0.0  0.53  1.0
  Ti  Ti3  1  0.9  0.0  0.74  1.0
  Ti  Ti4  1  0.79  0.0  0.79  1.0
  Ti  Ti5  1  0.86  0.0  0.47  1.0
  Hg  Hg0  1  0.07  0.0  0.38  1.0
  Hg  Hg1  1  0.57  0.0  0.89  1.0

data_Ti2Hg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.1
_cell_length_b   5.9
_cell_length_c   6.51
_cell_angle_alpha   105.02
_cell_angle_beta   90.0
_cell_angle_gamma   105.22
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Hg
_chemical_formula_sum   'Ti4 Hg2'
_cell_volume   110.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.04  0.84  1.0
  Ti  Ti1  2  0.0  0.08  0.1  1.0
  Hg  Hg2  2  0.0  0.25  0.75  1.0

Ti Ti Ti Ti Hg Hg