data_[Sc6Au2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Au  2.5400  1.3500  1.0700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6906]
_cell_length_b [3.3332]
_cell_length_c [7.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc3AuN]
_chemical_formula_sum '[Sc6 Au2 N2]'
_cell_volume [177.0272]
_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  2  0.1386  0.2500  0.3643  1
  Sc  Sc1  2  0.3105  0.7500  0.0830  1
  Sc  Sc2  2  0.4151  0.7500  0.6461  1
  Au  Au3  2  0.1472  0.2500  0.8215  1
  N  N4  2  0.3585  0.7500  0.3692  1
]