data_TiRu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   6.45
_cell_angle_alpha   103.48
_cell_angle_beta   103.48
_cell_angle_gamma   31.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu5
_chemical_formula_sum   'Ti1 Ru5'
_cell_volume   85.27
_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  Ti5  1  0.66  0.0  0.93  1.0
  Ru  Ru0  1  0.28  0.0  0.25  1.0
  Ru  Ru1  1  0.42  0.0  0.75  1.0
  Ru  Ru2  1  0.04  0.0  0.11  1.0
  Ru  Ru3  1  0.59  0.0  0.82  1.0
  Ru  Ru4  1  0.3  0.0  0.14  1.0

data_TiRu5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.13
_cell_length_c   6.45
_cell_angle_alpha   103.48
_cell_angle_beta   90.0
_cell_angle_gamma   105.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu5
_chemical_formula_sum   'Ti1 Ru5'
_cell_volume   85.27
_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  0.34  0.07  1.0
  Ru  Ru1  1  0.0  0.41  0.18  1.0
  Ru  Ru2  1  0.0  0.58  0.25  1.0
  Ru  Ru3  1  0.0  0.7  0.86  1.0
  Ru  Ru4  1  0.0  0.72  0.75  1.0
  Ru  Ru5  1  0.0  0.96  0.89  1.0

Ti Ru Ru Ru Ru Ru
Ti Ru Ru Ru Ru Ru 0 4 o o o 1 5 o o o 1 3 o o o 2 4 o o o 3 5 o o o 