data_[Ti12H4Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.9888]
_cell_length_b [6.2441]
_cell_length_c [4.8773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ti3HPb]
_chemical_formula_sum '[Ti12 H4 Pb4]'
_cell_volume [303.6409]
_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  0.0954  0.0134  0.7292  1.0
  Ti  Ti1  4  0.0955  0.5343  0.7307  1.0
  Ti  Ti2  4  0.1401  0.2765  0.2392  1.0
  H  H3  2  0.0000  0.1599  0.0000  1.0
  H  H4  2  0.0000  0.2729  0.5000  1.0
  Pb  Pb5  4  0.1648  0.7724  0.2374  1.0
]