data_TiHg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   4.87
_cell_angle_alpha   113.11
_cell_angle_beta   113.11
_cell_angle_gamma   34.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Ru
_chemical_formula_sum   'Ti1 Hg2 Ru1'
_cell_volume   73.82
_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  0.58  0.0  0.28  1.0
  Hg  Hg0  1  0.11  0.0  0.03  1.0
  Hg  Hg1  1  0.97  0.0  0.29  1.0
  Ru  Ru2  1  0.96  0.0  0.06  1.0

data_TiHg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.87
_cell_length_c   5.44
_cell_angle_alpha   113.11
_cell_angle_beta   107.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Ru
_chemical_formula_sum   'Ti1 Hg2 Ru1'
_cell_volume   73.82
_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  0.28  0.58  1.0
  Hg  Hg1  1  0.0  0.03  0.11  1.0
  Hg  Hg2  1  0.0  0.29  0.97  1.0
  Ru  Ru3  1  0.0  0.06  0.96  1.0

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