data_AlPdRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   8.8
_cell_angle_alpha   18.1
_cell_angle_beta   18.1
_cell_angle_gamma   18.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPdRu2
_chemical_formula_sum   'Al1 Pd1 Ru2'
_cell_volume   57.44
_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  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.98  1.0
  Ru  Ru2  1  0.0  0.0  0.59  1.0
  Ru  Ru3  1  0.0  0.0  0.37  1.0

data_AlPdRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   2.77
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlPdRu2
_chemical_formula_sum   'Al2 Pd2 Ru4'
_cell_volume   114.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.0  0.0  0.02  1.0
  Ru  Ru2  2  0.0  0.0  0.41  1.0
  Ru  Ru3  2  0.0  0.0  0.63  1.0

Al Pd Ru Ru
Al Pd Ru Ru 0 1 o o - 2 3 o o o 