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 [Pmn2_1]
_cell_length_a [5.5813]
_cell_length_b [5.2577]
_cell_length_c [4.6682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ti3AlH]
_chemical_formula_sum '[Ti6 Al2 H2]'
_cell_volume [136.9875]
_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  0.2498  0.6509  0.4722  1.0
  Ti  Ti1  2  0.0000  0.1186  0.4768  1.0
  Al  Al2  2  0.0000  0.8411  0.9790  1.0
  H  H3  2  0.0000  0.4326  0.6832  1.0
]