data_[Nb2V6H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  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 [6.5709]
_cell_length_b [4.5420]
_cell_length_c [4.6094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NbV3H4]
_chemical_formula_sum '[Nb2 V6 H8]'
_cell_volume [137.5673]
_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
[
  Nb  Nb0  2  0.0000  0.7499  0.9966  1
  V  V1  4  0.2494  0.7543  0.4979  1
  V  V2  2  0.0000  0.2496  0.4976  1
  H  H3  4  0.2353  0.3866  0.3593  1
  H  H4  2  0.0000  0.1624  0.8752  1
  H  H5  2  0.0000  0.8714  0.4010  1
]