data_[Ti12Al8Ge4]
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 [Cmmm]
_cell_length_a [3.9538]
_cell_length_b [12.1235]
_cell_length_c [8.0024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti3Al2Ge]
_chemical_formula_sum '[Ti12 Al8 Ge4]'
_cell_volume [383.5859]
_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  0.0000  0.1680  0.2380  1
  Ti  Ti1  4  0.0000  0.5000  0.2580  1
  Al  Al2  4  0.0000  0.3308  0.5000  1
  Al  Al3  2  0.0000  0.0000  0.0000  1
  Al  Al4  2  0.0000  0.0000  0.5000  1
  Ge  Ge5  4  0.0000  0.3459  0.0000  1
]