data_[Hf2Zr8Al6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.0413]
_cell_length_b [6.2132]
_cell_length_c [5.1922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [HfZr4Al3]
_chemical_formula_sum '[Hf2 Zr8 Al6]'
_cell_volume [323.9381]
_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  2  0.0000  0.5000  0.0000  1
  Zr  Zr1  4  0.0000  0.2486  0.5000  1
  Zr  Zr2  4  0.2500  0.2469  0.1363  1
  Al  Al3  2  0.0000  0.0000  0.0000  1
  Al  Al4  2  0.2500  0.0000  0.6476  1
  Al  Al5  2  0.2500  0.5000  0.6488  1
]