data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   17.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al6 Fe2'
_cell_volume   117.64
_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  0.38  0.79  0.84  1.0
  Al  Al1  1  0.38  0.79  0.37  1.0
  Al  Al2  1  0.38  0.79  0.86  1.0
  Al  Al3  1  0.0  0.59  0.12  1.0
  Al  Al4  1  0.0  0.59  0.1  1.0
  Al  Al5  1  0.0  0.59  0.59  1.0
  Fe  Fe6  1  0.38  0.79  0.35  1.0
  Fe  Fe7  1  0.0  0.59  0.61  1.0

data_Al3Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   17.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al6 Fe2'
_cell_volume   117.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.19  0.6  0.36  1.0
  Al  Al1  2  0.19  0.6  0.38  1.0
  Al  Al2  2  0.19  0.6  0.89  1.0
  Fe  Fe3  2  0.19  0.6  0.87  1.0

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