data_[Ti8Al2Ge14]
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 [I-4m2]
_cell_length_a [3.6994]
_cell_length_b [3.6994]
_cell_length_c [28.3495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ti4AlGe7]
_chemical_formula_sum '[Ti8 Al2 Ge14]'
_cell_volume [387.9717]
_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  4  0.0000  0.0000  0.1747  1.0
  Ti  Ti1  4  0.0000  0.5000  0.0729  1.0
  Al  Al2  2  0.0000  0.5000  0.2500  1.0
  Ge  Ge3  4  0.0000  0.0000  0.3412  1.0
  Ge  Ge4  4  0.0000  0.5000  0.5936  1.0
  Ge  Ge5  2  0.0000  0.0000  0.0000  1.0
  Ge  Ge6  2  0.0000  0.0000  0.5000  1.0
  Ge  Ge7  2  0.0000  0.5000  0.7500  1.0
]