data_[Nb16As16N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [9.0740]
_cell_length_b [9.3161]
_cell_length_c [10.2604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [NbAsN]
_chemical_formula_sum '[Nb16 As16 N16]'
_cell_volume [867.3619]
_cell_formula_units_Z [16]
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  16  0.0300  0.2500  0.7500  1
  As  As1  16  0.0000  0.0000  0.1207  1
  N  N2  16  0.1250  0.1250  0.6250  1
]