data_TiGeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   7.54
_cell_angle_alpha   122.61
_cell_angle_beta   81.14
_cell_angle_gamma   127.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeRu
_chemical_formula_sum   'Ti6 Ge6 Ru6'
_cell_volume   274.54
_cell_formula_units_Z   6
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  0.81  0.24  0.33  1.0
  Ti  Ti1  1  0.43  0.76  0.33  1.0
  Ti  Ti2  1  0.81  0.45  0.52  1.0
  Ti  Ti3  1  0.43  0.55  0.52  1.0
  Ti  Ti4  1  0.81  0.98  0.86  1.0
  Ti  Ti5  1  0.81  0.75  0.56  1.0
  Ge  Ge6  1  0.19  0.36  0.27  1.0
  Ge  Ge7  1  0.43  0.36  0.96  1.0
  Ge  Ge8  1  0.03  0.92  0.34  1.0
  Ge  Ge9  1  0.59  0.81  0.03  1.0
  Ge  Ge10  1  0.97  0.65  0.03  1.0
  Ge  Ge11  1  0.03  0.81  0.03  1.0
  Ru  Ru12  1  0.0  0.0  0.69  1.0
  Ru  Ru13  1  0.62  0.0  0.69  1.0
  Ru  Ru14  1  0.28  0.28  0.5  1.0
  Ru  Ru15  1  0.34  0.45  0.19  1.0
  Ru  Ru16  1  0.34  0.28  0.5  1.0
  Ru  Ru17  1  0.9  0.72  0.5  1.0

data_TiGeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.62
_cell_length_b   7.24
_cell_length_c   7.54
_cell_angle_alpha   118.7
_cell_angle_beta   116.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeRu
_chemical_formula_sum   'Ti6 Ge6 Ru6'
_cell_volume   274.54
_cell_formula_units_Z   6
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  0.04  0.48  0.6  1.0
  Ti  Ti1  1  0.12  0.14  0.31  1.0
  Ti  Ti2  1  0.19  0.44  0.38  1.0
  Ti  Ti3  1  0.43  0.67  0.0  1.0
  Ti  Ti4  1  0.91  0.67  0.1  1.0
  Ti  Ti5  1  0.93  0.48  0.12  1.0
  Ge  Ge6  1  0.09  0.73  0.9  1.0
  Ge  Ge7  1  0.4  0.04  0.97  1.0
  Ge  Ge8  1  0.58  0.66  0.55  1.0
  Ge  Ge9  1  0.62  0.97  0.64  1.0
  Ge  Ge10  1  0.78  0.97  0.18  1.0
  Ge  Ge11  1  0.78  0.97  0.75  1.0
  Ru  Ru12  1  0.23  0.5  0.33  1.0
  Ru  Ru13  1  0.27  0.81  0.92  1.0
  Ru  Ru14  1  0.31  0.31  0.31  1.0
  Ru  Ru15  1  0.31  0.31  0.68  1.0
  Ru  Ru16  1  0.78  0.5  0.44  1.0
  Ru  Ru17  1  0.78  0.5  0.5  1.0

Ti Ti Ti Ti Ti Ti Ge Ge Ge Ge Ge Ge Ru Ru Ru Ru Ru Ru