data_[Ti12Si4H2]
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 [P2_1/c]
_cell_length_a [5.2006]
_cell_length_b [6.3716]
_cell_length_c [9.4982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti6Si2H]
_chemical_formula_sum '[Ti12 Si4 H2]'
_cell_volume [263.0529]
_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  0.0986  0.6890  0.9630  1
  Ti  Ti1  4  0.3289  0.1933  0.9618  1
  Ti  Ti2  4  0.3600  0.5224  0.7434  1
  Si  Si3  4  0.1614  0.6090  0.2511  1
  H  H4  2  0.5000  0.0000  0.5000  1
]