data_[Al24Zn40Sn96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Zn  1.6500  1.3500  0.8800
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.3691]
_cell_length_b [16.3691]
_cell_length_c [16.3691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Al3Zn5Sn12]
_chemical_formula_sum '[Al24 Zn40 Sn96]'
_cell_volume [4386.0365]
_cell_formula_units_Z [8]
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
[
  Al  Al0  24  0.0000  0.2500  0.1250  1
  Zn  Zn1  24  0.0000  0.2500  0.3750  1
  Zn  Zn2  16  0.0000  0.0000  0.0000  1
  Sn  Sn3  96  0.0197  0.5772  0.3506  1
]