data_AlFe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   4.07
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   101.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Mo
_chemical_formula_sum   'Al1 Fe2 Mo1'
_cell_volume   52.6
_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  0.0  1.0
  Fe  Fe1  1  0.63  0.03  0.2  1.0
  Fe  Fe2  1  0.96  0.03  0.77  1.0
  Mo  Mo3  1  0.79  0.0  0.48  1.0

data_AlFe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   4.07
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   101.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Mo
_chemical_formula_sum   'Al1 Fe2 Mo1'
_cell_volume   52.6
_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  0.0  1.0
  Fe  Fe1  1  0.63  0.03  0.2  1.0
  Fe  Fe2  1  0.96  0.03  0.77  1.0
  Mo  Mo3  1  0.79  0.0  0.48  1.0

Al Fe Fe Mo
Al Fe Fe Mo 0 2 - o - 0 1 - o o 1 3 o o o 2 3 o o o 