data_[Ta2Ti6H12]
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 [8.9118]
_cell_length_b [4.4908]
_cell_length_c [4.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta(TiH2)3]
_chemical_formula_sum '[Ta2 Ti6 H12]'
_cell_volume [163.7897]
_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  0.5000  1
  Ti  Ti1  4  0.2499  0.5000  0.2586  1
  Ti  Ti2  2  0.0000  0.0000  0.0000  1
  H  H3  8  0.1190  0.2496  0.8724  1
  H  H4  4  0.2485  0.0000  0.3526  1
]