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 [Amm2]
_cell_length_a [3.8214]
_cell_length_b [5.7985]
_cell_length_c [14.2128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sc3AuN]
_chemical_formula_sum '[Sc6 Au2 N2]'
_cell_volume [314.9382]
_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  0.5000  0.2462  0.3137  1
  Sc  Sc1  2  0.0000  0.0000  0.4784  1
  Au  Au2  2  0.5000  0.0000  0.6511  1
  N  N3  2  0.0000  0.0000  0.6150  1
]