data_Ti2HgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.98
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgRu
_chemical_formula_sum   'Ti2 Hg1 Ru1'
_cell_volume   71.1
_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  0.54  0.99  0.66  1.0
  Ti  Ti3  1  0.0  0.0  0.28  1.0
  Hg  Hg0  1  0.54  0.99  0.87  1.0
  Ru  Ru1  1  0.0  0.0  0.71  1.0

data_Ti2HgRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.07
_cell_length_b   3.98
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2HgRu
_chemical_formula_sum   'Ti2 Hg1 Ru1'
_cell_volume   71.1
_cell_formula_units_Z   1
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  1  0.0  0.5  0.28  1.0
  Ti  Ti1  1  0.54  0.5  0.66  1.0
  Hg  Hg2  1  0.54  0.5  0.87  1.0
  Ru  Ru3  1  0.0  0.5  0.71  1.0

Ti Ti Hg Ru