data_AlGeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   138.82
_cell_angle_beta   138.82
_cell_angle_gamma   59.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGeRu
_chemical_formula_sum   'Al1 Ge1 Ru1'
_cell_volume   43.3
_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  0.03  1.0
  Ge  Ge1  1  0.0  0.0  0.64  1.0
  Ru  Ru2  1  0.0  0.0  0.41  1.0

data_AlGeRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   119.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlGeRu
_chemical_formula_sum   'Al2 Ge2 Ru2'
_cell_volume   86.6
_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  0.97  1.0
  Ge  Ge1  2  0.0  0.0  0.36  1.0
  Ru  Ru2  2  0.0  0.0  0.59  1.0

Al Ge Ru
Al Ge Ru 0 1 o o - 0 2 o o o 1 2 o o o 