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 [Pmm2]
_cell_length_a [4.6823]
_cell_length_b [5.5991]
_cell_length_c [5.2232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ti3AlH]
_chemical_formula_sum '[Ti6 Al2 H2]'
_cell_volume [136.9333]
_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  2  0.0000  0.2448  0.5407  1.0
  Ti  Ti1  2  0.5000  0.2420  0.2350  1.0
  Ti  Ti2  1  0.0000  0.5000  0.0050  1.0
  Ti  Ti3  1  0.5000  0.0000  0.7561  1.0
  Al  Al4  1  0.0000  0.0000  0.0480  1.0
  Al  Al5  1  0.5000  0.5000  0.7309  1.0
  H  H6  2  0.2232  0.5000  0.3153  1.0
]