data_[Ti4Al11Zn1]
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 [P4mm]
_cell_length_a [3.9029]
_cell_length_b [3.9029]
_cell_length_c [16.6138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ti4Al11Zn]
_chemical_formula_sum '[Ti4 Al11 Zn1]'
_cell_volume [253.0769]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.1188  1.0
  Ti  Ti1  1  0.0000  0.0000  0.8822  1.0
  Ti  Ti2  1  0.5000  0.5000  0.3828  1.0
  Ti  Ti3  1  0.5000  0.5000  0.6187  1.0
  Al  Al4  2  0.0000  0.5000  0.0021  1.0
  Al  Al5  2  0.0000  0.5000  0.2479  1.0
  Al  Al6  2  0.0000  0.5000  0.5003  1.0
  Al  Al7  2  0.0000  0.5000  0.7500  1.0
  Al  Al8  1  0.0000  0.0000  0.3730  1.0
  Al  Al9  1  0.0000  0.0000  0.6249  1.0
  Al  Al10  1  0.5000  0.5000  0.8758  1.0
  Zn  Zn11  1  0.5000  0.5000  0.1233  1.0
]