data_TiBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   3.98
_cell_angle_alpha   113.68
_cell_angle_beta   113.68
_cell_angle_gamma   34.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBRu2
_chemical_formula_sum   'Ti1 B1 Ru2'
_cell_volume   49.43
_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  0.02  0.0  0.84  1.0
  B  B0  1  0.17  0.0  0.86  1.0
  Ru  Ru1  1  0.5  0.0  0.46  1.0
  Ru  Ru2  1  0.56  0.0  0.86  1.0

data_TiBRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.98
_cell_length_c   4.91
_cell_angle_alpha   113.68
_cell_angle_beta   107.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBRu2
_chemical_formula_sum   'Ti1 B1 Ru2'
_cell_volume   49.43
_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  0.84  0.02  1.0
  B  B1  1  0.0  0.86  0.17  1.0
  Ru  Ru2  1  0.0  0.46  0.5  1.0
  Ru  Ru3  1  0.0  0.86  0.56  1.0

Ti B Ru Ru
Ti B Ru Ru 0 1 o o o 2 3 o o o 