data_AlGa2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Ru
_chemical_formula_sum   'Al1 Ga2 Ru1'
_cell_volume   59.18
_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  0.96  1.0
  Ga  Ga1  1  0.66  0.66  0.01  1.0
  Ga  Ga2  1  0.0  0.0  0.36  1.0
  Ru  Ru3  1  0.66  0.66  0.72  1.0

data_AlGa2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlGa2Ru
_chemical_formula_sum   'Al2 Ga4 Ru2'
_cell_volume   118.36
_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  0.96  1.0
  Ga  Ga1  2  0.0  0.0  0.36  1.0
  Ga  Ga2  2  0.16  0.5  0.01  1.0
  Ru  Ru3  2  0.16  0.5  0.72  1.0

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