data_[Ta2Ti10H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4126]
_cell_length_b [2.8035]
_cell_length_c [5.5647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaTi5H4]
_chemical_formula_sum '[Ta2 Ti10 H8]'
_cell_volume [220.7326]
_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
[
  Ta  Ta0  2  0.0000  0.5000  0.0000  1
  Ti  Ti1  4  0.1692  0.0000  0.8296  1
  Ti  Ti2  4  0.1729  0.0000  0.3424  1
  Ti  Ti3  2  0.0000  0.5000  0.5000  1
  H  H4  4  0.0277  0.0000  0.7622  1
  H  H5  4  0.1921  0.5000  0.0947  1
]