data_[Ti12Zn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.5628]
_cell_length_b [13.2111]
_cell_length_c [4.3338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [TiZn]
_chemical_formula_sum '[Ti12 Zn12]'
_cell_volume [375.7518]
_cell_formula_units_Z [12]
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  0.1074  0.1762  0.7500  1
  Ti  Ti1  4  0.3572  0.6768  0.7500  1
  Ti  Ti2  4  0.3753  0.1734  0.2500  1
  Zn  Zn3  4  0.1286  0.6441  0.2500  1
  Zn  Zn4  4  0.1342  0.5005  0.7500  1
  Zn  Zn5  4  0.3822  0.0098  0.7500  1
]