data_TiBiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.92
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBiRu2
_chemical_formula_sum   'Ti1 Bi1 Ru2'
_cell_volume   70.88
_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  0.0  0.0  0.45  1.0
  Bi  Bi0  1  0.58  0.96  0.48  1.0
  Ru  Ru1  1  0.0  0.0  0.01  1.0
  Ru  Ru2  1  0.58  0.96  0.67  1.0

data_TiBiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.92
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBiRu2
_chemical_formula_sum   'Ti1 Bi1 Ru2'
_cell_volume   70.88
_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  0.0  0.45  1.0
  Bi  Bi1  1  0.58  0.96  0.48  1.0
  Ru  Ru2  1  0.0  0.0  0.01  1.0
  Ru  Ru3  1  0.58  0.96  0.67  1.0

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