data_[Na3V39O54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.1414]
_cell_length_b [13.1414]
_cell_length_c [7.5287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaV13O18]
_chemical_formula_sum '[Na3 V39 O54]'
_cell_volume [1125.9785]
_cell_formula_units_Z [3]
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
[
  Na  Na0  3  0.0000  0.0000  0.0000  1
  V  V1  18  0.0424  0.2732  0.8404  1
  V  V2  18  0.0692  0.5633  0.1628  1
  V  V3  3  0.0000  0.0000  0.5000  1
  O  O4  18  0.0230  0.1511  0.6427  1
  O  O5  18  0.0386  0.2935  0.3456  1
  O  O6  18  0.0582  0.5570  0.6765  1
]