data_[Ta6Nb2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.9240]
_cell_length_b [4.8797]
_cell_length_c [4.9341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ta3NbH4]
_chemical_formula_sum '[Ta6 Nb2 H8]'
_cell_volume [166.7083]
_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  4  0.2500  0.2460  0.9988  1.0
  Ta  Ta1  2  0.0000  0.2544  0.4985  1.0
  Nb  Nb2  2  0.0000  0.7476  0.9987  1.0
  H  H3  4  0.2487  0.3785  0.3721  1.0
  H  H4  2  0.0000  0.1255  0.8703  1.0
  H  H5  2  0.0000  0.8793  0.3755  1.0
]