data_[Sc6Au2C2N2]
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
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3104]
_cell_length_b [3.3104]
_cell_length_c [18.9416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sc3AuCN]
_chemical_formula_sum '[Sc6 Au2 C2 N2]'
_cell_volume [179.7669]
_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  0.3333  0.6667  0.6293  1
  Sc  Sc1  2  0.3333  0.6667  0.8666  1
  Sc  Sc2  1  0.0000  0.0000  0.0000  1
  Sc  Sc3  1  0.0000  0.0000  0.5000  1
  Au  Au4  2  0.0000  0.0000  0.2563  1
  C  C5  2  0.3333  0.6667  0.0761  1
  N  N6  2  0.3333  0.6667  0.4295  1
]