data_[Nb2V2H4]
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 [Cm]
_cell_length_a [4.7765]
_cell_length_b [3.3567]
_cell_length_c [4.6667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbVH2]
_chemical_formula_sum '[Nb2 V2 H4]'
_cell_volume [74.8244]
_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  0.1828  0.0000  0.3135  1.0
  V  V1  2  0.1876  0.5000  0.8271  1.0
  H  H2  2  0.0556  0.5000  0.4719  1.0
  H  H3  2  0.0602  0.0000  0.9090  1.0
]