data_Al2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2SiMo
_chemical_formula_sum   'Al2 Si1 Mo1'
_cell_volume   60.01
_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  0.7  0.7  0.31  1.0
  Al  Al1  1  0.7  0.7  0.86  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.58  1.0

data_Al2SiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2SiMo
_chemical_formula_sum   'Al4 Si2 Mo2'
_cell_volume   120.02
_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  0.2  0.5  0.31  1.0
  Al  Al1  2  0.2  0.5  0.86  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.58  1.0

Al Al Si Mo
Al Al Si Mo 0 2 + + o 0 1 o o - 0 3 + + o 1 2 + + + 1 3 + + o 2 3 o o - 