data_[Ti8Al4Ge8]
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 [Cmc2_1]
_cell_length_a [3.9341]
_cell_length_b [15.1979]
_cell_length_c [5.5950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ti2AlGe2]
_chemical_formula_sum '[Ti8 Al4 Ge8]'
_cell_volume [334.5259]
_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  4  0.0000  0.0068  0.7455  1
  Ti  Ti1  4  0.0000  0.1979  0.4403  1
  Al  Al2  4  0.0000  0.4021  0.5344  1
  Ge  Ge3  4  0.0000  0.1869  0.9198  1
  Ge  Ge4  4  0.0000  0.4168  0.9944  1
]