data_[Ti6Ge1H6]
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 [P6/mmm]
_cell_length_a [4.6447]
_cell_length_b [4.6447]
_cell_length_c [7.5959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ti6GeH6]
_chemical_formula_sum '[Ti6 Ge1 H6]'
_cell_volume [141.9129]
_cell_formula_units_Z [1]
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  0.3279  1
  Ti  Ti1  2  0.3333  0.6667  0.0000  1
  Ti  Ti2  2  0.3333  0.6667  0.5000  1
  Ge  Ge3  1  0.0000  0.0000  0.0000  1
  H  H4  6  0.0000  0.5000  0.3148  1
]