data_TiPRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.32
_cell_angle_alpha   108.19
_cell_angle_beta   108.19
_cell_angle_gamma   36.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPRu2
_chemical_formula_sum   'Ti1 P1 Ru2'
_cell_volume   55.49
_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  0.66  0.0  0.2  1.0
  P  P0  1  0.47  0.0  0.66  1.0
  Ru  Ru1  1  0.09  0.0  0.31  1.0
  Ru  Ru2  1  0.2  0.0  0.94  1.0

data_TiPRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.32
_cell_length_c   4.76
_cell_angle_alpha   108.19
_cell_angle_beta   108.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPRu2
_chemical_formula_sum   'Ti1 P1 Ru2'
_cell_volume   55.49
_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  0.2  0.66  1.0
  P  P1  1  0.0  0.66  0.47  1.0
  Ru  Ru2  1  0.0  0.31  0.09  1.0
  Ru  Ru3  1  0.0  0.94  0.2  1.0

Ti P Ru Ru
Ti P Ru Ru 0 3 o o - 0 1 o o - 0 2 + o o 1 2 o o o 1 3 o o o 2 3 o o - 