data_[Nb1Pb1I1O6]
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
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.6539]
_cell_length_b [5.6539]
_cell_length_c [5.4432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NbPbIO6]
_chemical_formula_sum '[Nb1 Pb1 I1 O6]'
_cell_volume [150.6921]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.4407  1.0
  Pb  Pb1  1  0.6667  0.3333  0.0163  1.0
  I  I2  1  0.3333  0.6667  0.5406  1.0
  O  O3  3  0.0984  0.3447  0.7129  1.0
  O  O4  3  0.3131  0.2803  0.2879  1.0
]