data_[Ta2V6H2]
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 [P2_1]
_cell_length_a [5.2023]
_cell_length_b [4.4028]
_cell_length_c [5.4589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TaV3H]
_chemical_formula_sum '[Ta2 V6 H2]'
_cell_volume [122.7893]
_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  0.1240  0.5475  0.1839  1.0
  V  V1  2  0.1181  0.5510  0.6839  1.0
  V  V2  2  0.3550  0.0434  0.5662  1.0
  V  V3  2  0.3858  0.0487  0.0559  1.0
  H  H4  2  0.4353  0.4313  0.6421  1.0
]