data_[Ti12Al4Zn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9664]
_cell_length_b [20.5900]
_cell_length_c [3.9603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti3AlZn]
_chemical_formula_sum '[Ti12 Al4 Zn4]'
_cell_volume [323.4304]
_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
[
  Ti  Ti0  4  0.0000  0.0503  0.2500  1
  Ti  Ti1  4  0.0000  0.2500  0.2500  1
  Ti  Ti2  4  0.0000  0.4494  0.2500  1
  Al  Al3  4  0.0000  0.3478  0.7500  1
  Zn  Zn4  4  0.0000  0.1522  0.7500  1
]