data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.94
_cell_angle_alpha   107.55
_cell_angle_beta   107.55
_cell_angle_gamma   35.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al3 Fe3'
_cell_volume   78.59
_cell_formula_units_Z   3
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  0.82  0.0  0.94  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.7  0.0  0.7  1.0
  Fe  Fe3  1  0.88  0.0  0.76  1.0
  Fe  Fe4  1  0.06  0.0  0.82  1.0
  Fe  Fe5  1  0.64  0.0  0.88  1.0

data_AlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.93
_cell_length_c   5.94
_cell_angle_alpha   107.55
_cell_angle_beta   90.0
_cell_angle_gamma   107.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al3 Fe3'
_cell_volume   78.59
_cell_formula_units_Z   3
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
  Al  Al1  1  0.0  0.18  0.06  1.0
  Al  Al2  1  0.0  0.3  0.3  1.0
  Fe  Fe3  1  0.0  0.12  0.24  1.0
  Fe  Fe4  1  0.0  0.36  0.12  1.0
  Fe  Fe5  1  0.0  0.94  0.18  1.0

Al Al Al Fe Fe Fe