data_Al5Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   13.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Fe
_chemical_formula_sum   'Al5 Fe1'
_cell_volume   91.74
_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  0.39  0.8  0.1  1.0
  Al  Al1  1  0.0  0.61  0.37  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.39  0.8  0.27  1.0
  Al  Al4  1  0.0  0.61  0.55  1.0
  Fe  Fe5  1  0.0  0.0  0.82  1.0

data_Al5Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   13.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Fe
_chemical_formula_sum   'Al5 Fe1'
_cell_volume   91.74
_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  0.61  0.37  1.0
  Al  Al1  1  -0.0  0.61  0.55  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.39  0.8  0.1  1.0
  Al  Al4  1  0.39  0.8  0.27  1.0
  Fe  Fe5  1  0.0  0.0  0.82  1.0

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