data_[Ti8Al4H2]
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 [P2_1/m]
_cell_length_a [4.7207]
_cell_length_b [5.5921]
_cell_length_c [7.7606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti4Al2H]
_chemical_formula_sum '[Ti8 Al4 H2]'
_cell_volume [204.3151]
_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  0.2658  0.0093  0.7427  1.0
  Ti  Ti1  2  0.2217  0.7500  0.0761  1.0
  Ti  Ti2  2  0.2240  0.2500  0.4110  1.0
  Al  Al3  2  0.2566  0.7500  0.4171  1.0
  Al  Al4  2  0.3011  0.2500  0.0687  1.0
  H  H5  2  0.0473  0.7500  0.8191  1.0
]