data_[Hf12Mn2Al6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4325]
_cell_length_b [7.8935]
_cell_length_c [10.7771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hf6MnAl3]
_chemical_formula_sum '[Hf12 Mn2 Al6]'
_cell_volume [401.7789]
_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
[
  Hf  Hf0  4  0.0791  0.0673  0.2339  1
  Hf  Hf1  4  0.1379  0.6856  0.0529  1
  Hf  Hf2  4  0.4410  0.1676  0.0436  1
  Mn  Mn3  2  0.0000  0.0000  0.0000  1
  Al  Al4  4  0.3914  0.1016  0.7472  1
  Al  Al5  2  0.5000  0.0000  0.5000  1
]