data_[Zr4Al8]
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 [Pnma]
_cell_length_a [5.8416]
_cell_length_b [4.0399]
_cell_length_c [9.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrAl2]
_chemical_formula_sum '[Zr4 Al8]'
_cell_volume [221.4251]
_cell_formula_units_Z [4]
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  4  0.1168  0.2500  0.1069  1.0
  Al  Al1  4  0.1185  0.2500  0.4305  1.0
  Al  Al2  4  0.1565  0.2500  0.7687  1.0
]