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 [Cm]
_cell_length_a [10.1288]
_cell_length_b [6.0403]
_cell_length_c [5.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3HPb]
_chemical_formula_sum '[Ti12 H4 Pb4]'
_cell_volume [309.2522]
_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  0.2409  0.2518  0.8200  1.0
  Ti  Ti1  4  0.4975  0.2567  0.4428  1.0
  Ti  Ti2  2  0.2591  0.5000  0.3620  1.0
  Ti  Ti3  2  0.4773  0.5000  0.8916  1.0
  H  H4  2  0.1348  0.5000  0.5826  1.0
  H  H5  2  0.4182  0.5000  0.2240  1.0
  Pb  Pb6  2  0.0004  0.5000  0.9501  1.0
  Pb  Pb7  2  0.2344  0.0000  0.3190  1.0
]