data_TiPRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   3.92
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPRu2
_chemical_formula_sum   'Ti1 P1 Ru2'
_cell_volume   55.99
_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  0.62  0.96  0.56  1.0
  P  P0  1  0.16  0.0  0.64  1.0
  Ru  Ru1  1  0.2  0.96  0.88  1.0
  Ru  Ru2  1  1.0  0.0  0.27  1.0

data_TiPRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   3.92
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPRu2
_chemical_formula_sum   'Ti1 P1 Ru2'
_cell_volume   55.99
_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  0.62  0.96  0.56  1.0
  P  P1  1  0.16  0.0  0.64  1.0
  Ru  Ru2  1  0.2  0.96  0.88  1.0
  Ru  Ru3  1  1.0  0.0  0.27  1.0

Ti P Ru Ru