data_AlMoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.61
_cell_length_c   2.75
_cell_angle_alpha   82.68
_cell_angle_beta   73.78
_cell_angle_gamma   23.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlMoRu
_chemical_formula_sum   'Al1 Mo1 Ru1'
_cell_volume   44.82
_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  0.52  0.29  0.06  1.0
  Mo  Mo1  1  0.52  0.29  0.26  1.0
  Ru  Ru2  1  0.52  0.29  0.54  1.0

data_AlMoRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.04
_cell_length_b   12.86
_cell_length_c   2.75
_cell_angle_alpha   90.0
_cell_angle_beta   123.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlMoRu
_chemical_formula_sum   'Al2 Mo2 Ru2'
_cell_volume   89.64
_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  0.06  0.0  0.59  1.0
  Mo  Mo1  2  0.26  0.0  0.78  1.0
  Ru  Ru2  2  0.04  0.5  0.06  1.0

Al Mo Ru
Al Mo Ru 0 1 o o o 1 2 o o o 