data_Al2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   4.25
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   99.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BiRu
_chemical_formula_sum   'Al2 Bi1 Ru1'
_cell_volume   77.66
_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
  Al  Al0  1  0.46  0.12  0.08  1.0
  Al  Al1  1  0.92  0.12  0.47  1.0
  Bi  Bi2  1  0.19  0.0  0.78  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Al2BiRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.25
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   99.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BiRu
_chemical_formula_sum   'Al2 Bi1 Ru1'
_cell_volume   77.66
_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
  Al  Al0  1  0.46  0.12  0.08  1.0
  Al  Al1  1  0.92  0.12  0.47  1.0
  Bi  Bi2  1  0.19  0.0  0.78  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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