data_[Ti12Si4H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.9072]
_cell_length_b [2.8715]
_cell_length_c [5.1310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3SiH2]
_chemical_formula_sum '[Ti12 Si4 H8]'
_cell_volume [284.3431]
_cell_formula_units_Z [4]
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  0.0342  0.0000  0.2936  1
  Ti  Ti1  4  0.1068  0.5000  0.8609  1
  Ti  Ti2  4  0.2372  0.0000  0.2333  1
  Si  Si3  4  0.1469  0.5000  0.4183  1
  H  H4  4  0.0539  0.0000  0.9475  1
  H  H5  4  0.2042  0.5000  0.9956  1
]