data_[Ti16Ge4Sb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8830]
_cell_length_b [4.3505]
_cell_length_c [6.9340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8Ge2Sb]
_chemical_formula_sum '[Ti16 Ge4 Sb2]'
_cell_volume [371.1613]
_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  0.0338  0.0000  0.7507  1.0
  Ti  Ti1  4  0.0937  0.5000  0.4528  1.0
  Ti  Ti2  4  0.1640  0.0000  0.2380  1.0
  Ti  Ti3  4  0.1789  0.5000  0.9030  1.0
  Ge  Ge4  4  0.2015  0.0000  0.6605  1.0
  Sb  Sb5  2  0.0000  0.5000  0.0000  1.0
]