data_[Ti6Al2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3885]
_cell_length_b [5.6225]
_cell_length_c [5.7989]
_cell_angle_alpha [106.8205]
_cell_angle_beta [100.7130]
_cell_angle_gamma [117.4406]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3AlH]
_chemical_formula_sum '[Ti6 Al2 H2]'
_cell_volume [138.3127]
_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  1  0.1112  0.9570  0.1262  1.0
  Ti  Ti1  1  0.1329  0.9508  0.6491  1.0
  Ti  Ti2  1  0.2210  0.5163  0.3550  1.0
  Ti  Ti3  1  0.2301  0.5152  0.8532  1.0
  Ti  Ti4  1  0.6647  0.4767  0.6693  1.0
  Ti  Ti5  1  0.7081  0.0106  0.3392  1.0
  Al  Al6  1  0.6507  0.4502  0.1650  1.0
  Al  Al7  1  0.7035  0.0244  0.8328  1.0
  H  H8  1  0.1773  0.2378  0.5033  1.0
  H  H9  1  0.2973  0.7587  0.1817  1.0
]