data_[Ti16Al6Ge4]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5671]
_cell_length_b [7.5524]
_cell_length_c [5.0334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8Al3Ge2]
_chemical_formula_sum '[Ti16 Al6 Ge4]'
_cell_volume [456.0429]
_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  0.1225  0.3105  0.5658  1
  Ti  Ti1  4  0.1086  0.5000  0.0351  1
  Ti  Ti2  4  0.1898  0.0000  0.0187  1
  Al  Al3  4  0.0000  0.1872  0.0000  1
  Al  Al4  2  0.0000  0.0000  0.5000  1
  Ge  Ge5  4  0.2162  0.0000  0.5364  1
]