data_Al2RuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   36.18
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2RuPb
_chemical_formula_sum   'Al2 Ru1 Pb1'
_cell_volume   74.55
_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  0.14  0.0  0.98  1.0
  Al  Al1  1  0.0  0.0  0.92  1.0
  Ru  Ru3  1  0.0  0.0  0.74  1.0
  Pb  Pb2  1  0.14  0.0  0.71  1.0

data_Al2RuPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.28
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   108.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2RuPb
_chemical_formula_sum   'Al2 Ru1 Pb1'
_cell_volume   74.55
_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  0.02  0.14  0.02  1.0
  Al  Al1  1  0.08  0.0  0.08  1.0
  Ru  Ru2  1  0.26  0.0  0.26  1.0
  Pb  Pb3  1  0.29  0.14  0.29  1.0

Al Al Ru Pb
Al Al Ru Pb 0 1 o o o 2 3 o o o 