data_[Zr4Ti8Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.8025]
_cell_length_b [5.9236]
_cell_length_c [10.2892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrTi2Al]
_chemical_formula_sum '[Zr4 Ti8 Al4]'
_cell_volume [292.7053]
_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  0.5000  0.2489  0.4153  1.0
  Ti  Ti1  4  0.0000  0.2454  0.5897  1.0
  Ti  Ti2  2  0.0000  0.0000  0.8245  1.0
  Ti  Ti3  2  0.5000  0.0000  0.1708  1.0
  Al  Al4  2  0.0000  0.0000  0.3291  1.0
  Al  Al5  2  0.5000  0.0000  0.6659  1.0
]