data_AlFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   8.43
_cell_length_c   2.47
_cell_angle_alpha   95.6
_cell_angle_beta   95.6
_cell_angle_gamma   145.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe3
_chemical_formula_sum   'Al2 Fe6'
_cell_volume   92.6
_cell_formula_units_Z   2
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  0.06  0.95  0.16  1.0
  Al  Al1  1  0.06  0.05  0.16  1.0
  Fe  Fe2  1  0.23  0.03  0.0  1.0
  Fe  Fe3  1  0.23  0.0  0.0  1.0
  Fe  Fe4  1  0.06  0.02  0.16  1.0
  Fe  Fe5  1  0.23  0.97  0.0  1.0
  Fe  Fe6  1  0.06  0.98  0.16  1.0
  Fe  Fe7  1  0.7  0.0  0.0  1.0

data_AlFe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.47
_cell_length_b   4.73
_cell_length_c   8.43
_cell_angle_alpha   104.76
_cell_angle_beta   95.6
_cell_angle_gamma   100.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe3
_chemical_formula_sum   'Al2 Fe6'
_cell_volume   92.6
_cell_formula_units_Z   2
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  0.12  0.95  0.01  1.0
  Al  Al1  1  0.21  0.05  0.1  1.0
  Fe  Fe2  1  0.0  0.0  0.23  1.0
  Fe  Fe3  1  0.0  0.0  0.7  1.0
  Fe  Fe4  1  0.03  0.03  0.26  1.0
  Fe  Fe5  1  0.15  0.98  0.04  1.0
  Fe  Fe6  1  0.18  0.02  0.07  1.0
  Fe  Fe7  1  0.97  0.97  0.2  1.0

Al Al Fe Fe Fe Fe Fe Fe
Al Al Fe Fe Fe Fe Fe Fe 0 6 o o o 1 4 o o o 1 7 - o o 2 3 o o o 3 5 o - o 4 6 o - o 4 7 - o o 7 7 o o + 