data_[Ta12Fe4H24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.9920]
_cell_length_b [9.1908]
_cell_length_c [4.4528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ta3FeH6]
_chemical_formula_sum '[Ta12 Fe4 H24]'
_cell_volume [327.0711]
_cell_formula_units_Z [4]
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  8  0.2154  0.1190  0.0439  1.0
  Ta  Ta1  4  0.0000  0.3759  0.0368  1.0
  Fe  Fe2  4  0.0000  0.1533  0.5265  1.0
  H  H3  8  0.1312  0.2615  0.3224  1.0
  H  H4  8  0.1407  0.4982  0.7897  1.0
  H  H5  4  0.0000  0.0186  0.2537  1.0
  H  H6  4  0.0000  0.1858  0.8857  1.0
]