data_Hf4AlFe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   110.83
_cell_angle_beta   110.83
_cell_angle_gamma   106.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4AlFe8
_chemical_formula_sum   'Hf4 Al1 Fe8'
_cell_volume   206.55
_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
  Hf  Hf9  1  0.83  0.17  0.92  1.0
  Hf  Hf10  1  0.17  0.83  0.92  1.0
  Hf  Hf11  1  0.83  0.83  0.08  1.0
  Hf  Hf12  1  0.83  0.83  0.92  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.88  0.0  0.0  1.0
  Fe  Fe2  1  0.45  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.45  0.0  1.0
  Fe  Fe4  1  0.0  0.88  0.0  1.0
  Fe  Fe5  1  0.65  0.0  0.85  1.0
  Fe  Fe6  1  0.01  0.66  0.0  1.0
  Fe  Fe7  1  0.66  0.01  0.0  1.0
  Fe  Fe8  1  0.0  0.65  0.85  1.0

data_Hf4AlFe8
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.7
_cell_length_b   10.36
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   126.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf4AlFe8
_chemical_formula_sum   'Hf8 Al2 Fe16'
_cell_volume   413.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Hf  Hf0  4  0.0  0.17  0.08  1.0
  Hf  Hf1  2  0.17  0.0  0.08  1.0
  Hf  Hf2  2  0.17  0.0  0.92  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0
  Fe  Fe4  4  0.06  0.06  -0.0  1.0
  Fe  Fe5  4  0.16  0.17  -0.0  1.0
  Fe  Fe6  4  0.17  0.17  0.15  1.0
  Fe  Fe7  4  0.28  0.28  -0.0  1.0

Hf Hf Hf Hf Al Fe Fe Fe Fe Fe Fe Fe Fe