data_TiHgRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   8.91
_cell_angle_alpha   19.02
_cell_angle_beta   19.02
_cell_angle_gamma   19.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgRu2
_chemical_formula_sum   'Ti1 Hg1 Ru2'
_cell_volume   65.72
_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  0.0  0.12  1.0
  Ru  Ru1  1  0.0  0.0  0.42  1.0
  Ru  Ru2  1  0.0  0.0  0.82  1.0

data_TiHgRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.95
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   101.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiHgRu2
_chemical_formula_sum   'Ti2 Hg2 Ru4'
_cell_volume   131.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.88  1.0
  Ru  Ru2  2  0.0  0.0  0.18  1.0
  Ru  Ru3  2  0.0  0.0  0.58  1.0

Ti Hg Ru Ru