data_[Ti12Al10Zn2]
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 [Cmmm]
_cell_length_a [3.9754]
_cell_length_b [11.8906]
_cell_length_c [8.1576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti6Al5Zn]
_chemical_formula_sum '[Ti12 Al10 Zn2]'
_cell_volume [385.6126]
_cell_formula_units_Z [2]
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  0.1670  0.2492  1
  Ti  Ti1  4  0.0000  0.5000  0.2519  1
  Al  Al2  4  0.0000  0.3331  0.5000  1
  Al  Al3  4  0.0000  0.3346  0.0000  1
  Al  Al4  2  0.0000  0.0000  0.5000  1
  Zn  Zn5  2  0.0000  0.0000  0.0000  1
]