data_[Nb6In2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1529]
_cell_length_b [3.1529]
_cell_length_c [19.6149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Nb3InN2]
_chemical_formula_sum '[Nb6 In2 N4]'
_cell_volume [168.8621]
_cell_formula_units_Z [2]
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  4  0.3333  0.6667  0.6265  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  In  In2  2  0.0000  0.0000  0.2500  1
  N  N3  4  0.3333  0.6667  0.0648  1
]