data_[Ti16Ge4H6]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9866]
_cell_length_b [5.4324]
_cell_length_c [5.0892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8Ge2H3]
_chemical_formula_sum '[Ti16 Ge4 H6]'
_cell_volume [366.2704]
_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  8  0.0898  0.2562  0.7555  1
  Ti  Ti1  4  0.0828  0.0000  0.2661  1
  Ti  Ti2  4  0.2047  0.5000  0.3252  1
  Ge  Ge3  4  0.2398  0.0000  0.1318  1
  H  H4  4  0.0000  0.2348  0.0000  1
  H  H5  2  0.0000  0.0000  0.5000  1
]