data_Al2FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.31
_cell_angle_alpha   111.21
_cell_angle_beta   111.21
_cell_angle_gamma   33.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeMo
_chemical_formula_sum   'Al2 Fe1 Mo1'
_cell_volume   55.34
_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  0.87  0.0  0.93  1.0
  Al  Al1  1  0.92  0.0  0.13  1.0
  Fe  Fe2  1  0.99  0.0  0.95  1.0
  Mo  Mo3  1  0.99  0.0  0.97  1.0

data_Al2FeMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.31
_cell_length_c   4.99
_cell_angle_alpha   111.21
_cell_angle_beta   106.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeMo
_chemical_formula_sum   'Al2 Fe1 Mo1'
_cell_volume   55.34
_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  0.13  0.92  1.0
  Al  Al1  1  0.0  0.93  0.87  1.0
  Fe  Fe2  1  0.0  0.95  0.99  1.0
  Mo  Mo3  1  0.0  0.97  0.99  1.0

Al Al Fe Mo