data_TiGeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.29
_cell_angle_alpha   107.8
_cell_angle_beta   107.8
_cell_angle_gamma   36.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeRu2
_chemical_formula_sum   'Ti1 Ge1 Ru2'
_cell_volume   57.72
_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  0.89  0.0  0.25  1.0
  Ge  Ge0  1  0.67  0.0  0.79  1.0
  Ru  Ru1  1  0.96  0.0  0.26  1.0
  Ru  Ru2  1  0.35  0.0  0.79  1.0

data_TiGeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.29
_cell_length_c   4.89
_cell_angle_alpha   107.8
_cell_angle_beta   108.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeRu2
_chemical_formula_sum   'Ti1 Ge1 Ru2'
_cell_volume   57.72
_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  Ti0  1  0.0  0.25  0.89  1.0
  Ge  Ge1  1  0.0  0.79  0.67  1.0
  Ru  Ru2  1  0.0  0.26  0.96  1.0
  Ru  Ru3  1  0.0  0.79  0.35  1.0

Ti Ge Ru Ru