data_[Nb39Pb45O150]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Pb  2.3300  1.8000  1.1225
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.6580]
_cell_length_b [7.6580]
_cell_length_c [67.6980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nb13(Pb3O10)5]
_chemical_formula_sum '[Nb39 Pb45 O150]'
_cell_volume [3438.2818]
_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
[
  Nb  Nb0  9  0.0019  0.5010  0.1847  1
  Nb  Nb1  9  0.1668  0.3335  0.9445  1
  Nb  Nb2  9  0.1676  0.3353  0.3710  1
  Nb  Nb3  3  0.0000  0.0000  0.3247  1
  Nb  Nb4  3  0.0000  0.0000  0.4703  1
  Nb  Nb5  3  0.0000  0.0000  0.7518  1
  Nb  Nb6  3  0.0000  0.0000  0.8977  1
  Pb  Pb7  9  0.0011  0.5006  0.7543  1
  Pb  Pb8  9  0.0017  0.5008  0.3250  1
  Pb  Pb9  9  0.1672  0.3345  0.2311  1
  Pb  Pb10  9  0.1672  0.3345  0.8027  1
  Pb  Pb11  3  0.0000  0.0000  0.0376  1
  Pb  Pb12  3  0.0000  0.0000  0.1845  1
  Pb  Pb13  3  0.0000  0.0000  0.6114  1
  O  O14  9  0.0699  0.5349  0.4311  1
  O  O15  9  0.0788  0.5394  0.0067  1
  O  O16  9  0.0814  0.5407  0.9385  1
  O  O17  9  0.0815  0.5407  0.3632  1
  O  O18  9  0.0820  0.5410  0.5823  1
  O  O19  9  0.0824  0.5412  0.5141  1
  O  O20  9  0.0872  0.5436  0.1575  1
  O  O21  9  0.2036  0.4072  0.1234  1
  O  O22  9  0.2064  0.4127  0.5484  1
  O  O23  9  0.2070  0.4140  0.1921  1
  O  O24  9  0.2077  0.4155  0.9729  1
  O  O25  9  0.2078  0.4157  0.0411  1
  O  O26  9  0.2079  0.4157  0.6168  1
  O  O27  9  0.2111  0.4221  0.3977  1
  O  O28  3  0.0000  0.0000  0.0034  1
  O  O29  3  0.0000  0.0000  0.0779  1
  O  O30  3  0.0000  0.0000  0.1484  1
  O  O31  3  0.0000  0.0000  0.2213  1
  O  O32  3  0.0000  0.0000  0.4180  1
  O  O33  3  0.0000  0.0000  0.5748  1
  O  O34  3  0.0000  0.0000  0.6472  1
  O  O35  3  0.0000  0.0000  0.8025  1
]