data_[Nb4V4O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8189]
_cell_length_b [3.8894]
_cell_length_c [6.8201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbVO4]
_chemical_formula_sum '[Nb4 V4 O16]'
_cell_volume [323.6325]
_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  4  0.1023  0.5000  0.2289  1.0
  V  V1  4  0.1996  0.5000  0.8124  1.0
  O  O2  4  0.0531  0.5000  0.8623  1.0
  O  O3  4  0.1370  0.0000  0.2042  1.0
  O  O4  4  0.1393  0.5000  0.5099  1.0
  O  O5  4  0.2455  0.0000  0.8597  1.0
]