data_[Nd3Nb3O3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3177]
_cell_length_b [3.3177]
_cell_length_c [16.4546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [NdNbO]
_chemical_formula_sum '[Nd3 Nb3 O3]'
_cell_volume [156.8507]
_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
[
  Nd  Nd0  1  0.6667  0.3333  0.3211  1
  Nd  Nd1  1  0.6667  0.3333  0.6557  1
  Nd  Nd2  1  0.6667  0.3333  0.9874  1
  Nb  Nb3  1  0.0000  0.0000  0.1542  1
  Nb  Nb4  1  0.0000  0.0000  0.8192  1
  Nb  Nb5  1  0.3333  0.6667  0.4871  1
  O  O6  1  0.0000  0.0000  0.5573  1
  O  O7  1  0.3333  0.6667  0.0823  1
  O  O8  1  0.3333  0.6667  0.8917  1
]