data_[Nb4H4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7383]
_cell_length_b [6.7587]
_cell_length_c [6.7871]
_cell_angle_alpha [109.6211]
_cell_angle_beta [110.3863]
_cell_angle_gamma [108.0955]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbHO3]
_chemical_formula_sum '[Nb4 H4 O12]'
_cell_volume [238.7796]
_cell_formula_units_Z [4]
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  1  0.4717  0.4892  0.4759  1.0
  Nb  Nb1  1  0.4880  0.0144  0.9863  1.0
  Nb  Nb2  1  0.9785  0.9522  0.4771  1.0
  Nb  Nb3  1  0.9824  0.4660  0.9572  1.0
  H  H4  1  0.4473  0.7510  0.2054  1.0
  H  H5  1  0.4516  0.2597  0.7148  1.0
  H  H6  1  0.7308  0.7683  0.9547  1.0
  H  H7  1  0.8193  0.2547  0.4510  1.0
  O  O8  1  0.0292  0.2224  0.7931  1.0
  O  O9  1  0.2000  0.8867  0.6950  1.0
  O  O10  1  0.2002  0.4972  0.3044  1.0
  O  O11  1  0.3191  0.7435  0.0704  1.0
  O  O12  1  0.3203  0.2483  0.5784  1.0
  O  O13  1  0.4381  0.2288  0.2053  1.0
  O  O14  1  0.5932  0.7652  0.8305  1.0
  O  O15  1  0.6859  0.2503  0.9470  1.0
  O  O16  1  0.6865  0.7344  0.4397  1.0
  O  O17  1  0.8000  0.4827  0.6917  1.0
  O  O18  1  0.8041  0.1141  0.3236  1.0
  O  O19  1  0.9415  0.7616  0.1834  1.0
]