data_[Ti4Al2Ge6]
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 [Amm2]
_cell_length_a [3.6979]
_cell_length_b [3.6983]
_cell_length_c [14.0830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti2AlGe3]
_chemical_formula_sum '[Ti4 Al2 Ge6]'
_cell_volume [192.5966]
_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  2  0.0000  0.0000  0.0989  1.0
  Ti  Ti1  2  0.5000  0.0000  0.9009  1.0
  Al  Al2  2  0.5000  0.0000  0.2491  1.0
  Ge  Ge3  2  0.0000  0.0000  0.4337  1.0
  Ge  Ge4  2  0.0000  0.0000  0.7510  1.0
  Ge  Ge5  2  0.5000  0.0000  0.5665  1.0
]