data_[Hf4Zr6Al2]
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 [Pmc2_1]
_cell_length_a [5.0837]
_cell_length_b [9.3381]
_cell_length_c [5.5428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Hf2Zr3Al]
_chemical_formula_sum '[Hf4 Zr6 Al2]'
_cell_volume [263.1306]
_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  0.2357  0.9509  1.0
  Hf  Hf1  2  0.5000  0.4126  0.0966  1.0
  Zr  Zr2  2  0.0000  0.4143  0.4274  1.0
  Zr  Zr3  2  0.5000  0.0685  0.1580  1.0
  Zr  Zr4  2  0.5000  0.2528  0.6024  1.0
  Al  Al5  2  0.0000  0.0832  0.4660  1.0
]