data_Bi2PdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.49
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   92.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PdRu
_chemical_formula_sum   'Bi2 Pd1 Ru1'
_cell_volume   82.72
_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
  Bi  Bi0  1  0.65  0.75  0.67  1.0
  Bi  Bi1  1  0.48  0.75  0.29  1.0
  Pd  Pd2  1  0.86  0.0  0.48  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Bi2PdRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.49
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   92.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PdRu
_chemical_formula_sum   'Bi2 Pd1 Ru1'
_cell_volume   82.72
_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
  Bi  Bi0  1  0.48  0.75  0.29  1.0
  Bi  Bi1  1  0.65  0.75  0.67  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.86  0.0  0.48  1.0

Bi Bi Pd Ru
Bi Bi Pd Ru 0 2 o + o 0 3 + + + 0 3 o + + 1 2 o + o 1 3 + + o 1 3 o + o 2 3 + o o 3 3 + o o 