data_[Ti28Al12Zn4]
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 [2.9645]
_cell_length_b [23.3265]
_cell_length_c [10.6569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti7Al3Zn]
_chemical_formula_sum '[Ti28 Al12 Zn4]'
_cell_volume [736.9314]
_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  8  0.0000  0.2058  0.5722  1
  Ti  Ti1  8  0.0000  0.3396  0.6172  1
  Ti  Ti2  8  0.0000  0.4954  0.6229  1
  Ti  Ti3  4  0.0000  0.3743  0.2500  1
  Al  Al4  8  0.0000  0.0871  0.5288  1
  Al  Al5  4  0.0000  0.2404  0.2500  1
  Zn  Zn6  4  0.0000  0.0818  0.2500  1
]