data_[Ta2V6H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.5140]
_cell_length_b [4.5725]
_cell_length_c [4.6371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TaV3H4]
_chemical_formula_sum '[Ta2 V6 H8]'
_cell_volume [138.1154]
_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  0.7491  0.9977  1.0
  V  V1  4  0.2494  0.7527  0.4988  1.0
  V  V2  2  0.0000  0.2483  0.4990  1.0
  H  H3  4  0.2368  0.3863  0.3595  1.0
  H  H4  2  0.0000  0.1553  0.8753  1.0
  H  H5  2  0.0000  0.8719  0.3960  1.0
]