data_[Zr6Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3349]
_cell_length_b [5.7161]
_cell_length_c [6.5231]
_cell_angle_alpha [73.5065]
_cell_angle_beta [87.7864]
_cell_angle_gamma [65.1555]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr3Al]
_chemical_formula_sum '[Zr6 Al2]'
_cell_volume [172.3372]
_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
[
  Zr  Zr0  2  0.1804  0.2806  0.4095  1.0
  Zr  Zr1  2  0.2936  0.7586  0.8336  1.0
  Zr  Zr2  2  0.3369  0.7610  0.3121  1.0
  Al  Al3  2  0.1954  0.2625  0.9461  1.0
]