data_AlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   2.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2
_chemical_formula_sum   'Al3 Fe6'
_cell_volume   111.69
_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  0.09  0.29  1.0
  Al  Al1  1  0.54  0.04  0.29  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.16  0.0  0.29  1.0
  Fe  Fe4  1  0.92  0.87  0.29  1.0
  Fe  Fe5  1  0.46  0.26  0.29  1.0
  Fe  Fe6  1  0.54  0.0  0.0  1.0
  Fe  Fe7  1  0.73  0.93  0.0  1.0
  Fe  Fe8  1  0.27  0.2  0.0  1.0

data_AlFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2
_chemical_formula_sum   'Al3 Fe6'
_cell_volume   111.69
_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  0.29  0.0  0.09  1.0
  Al  Al2  1  0.29  0.54  0.04  1.0
  Fe  Fe3  1  -0.0  0.27  0.2  1.0
  Fe  Fe4  1  -0.0  0.73  0.93  1.0
  Fe  Fe5  1  -0.0  0.54  0.0  1.0
  Fe  Fe6  1  0.29  0.16  0.0  1.0
  Fe  Fe7  1  0.29  0.46  0.26  1.0
  Fe  Fe8  1  0.29  0.92  0.87  1.0

Al Al Al Fe Fe Fe Fe Fe Fe