data_[Ti20Zn12In4]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1063]
_cell_length_b [6.5619]
_cell_length_c [11.0737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti5Zn3In]
_chemical_formula_sum '[Ti20 Zn12 In4]'
_cell_volume [661.6783]
_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  0.2342  0.2284  0.6634  1
  Ti  Ti1  4  0.0000  0.3409  0.0000  1
  Ti  Ti2  4  0.0107  0.5000  0.2614  1
  Ti  Ti3  4  0.2497  0.0000  0.8755  1
  Zn  Zn4  4  0.1331  0.5000  0.5029  1
  Zn  Zn5  4  0.2385  0.5000  0.8780  1
  Zn  Zn6  2  0.0000  0.0000  0.0000  1
  Zn  Zn7  2  0.0000  0.0000  0.5000  1
  In  In8  4  0.0204  0.0000  0.2561  1
]