data_Al2GeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   135.1
_cell_angle_beta   135.1
_cell_angle_gamma   65.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2GeMo
_chemical_formula_sum   'Al2 Ge1 Mo1'
_cell_volume   61.86
_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  0.91  0.11  1.0
  Al  Al1  1  0.91  0.0  0.11  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.22  1.0

data_Al2GeMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   122.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2GeMo
_chemical_formula_sum   'Al4 Ge2 Mo2'
_cell_volume   123.71
_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  4  0.35  0.46  0.81  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.28  0.5  0.78  1.0

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