data_[Sc6Nb4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5987]
_cell_length_b [3.1609]
_cell_length_c [7.7826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3(NbN2)2]
_chemical_formula_sum '[Sc6 Nb4 N8]'
_cell_volume [223.2125]
_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
[
  Sc  Sc0  4  0.2017  0.0000  0.7998  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Nb  Nb2  4  0.1050  0.5000  0.3902  1
  N  N3  4  0.0967  0.5000  0.8942  1
  N  N4  4  0.2039  0.0000  0.3003  1
]