data_[Sc12Au4N4]
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 [C2/m]
_cell_length_a [13.7795]
_cell_length_b [3.6273]
_cell_length_c [7.7583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3AuN]
_chemical_formula_sum '[Sc12 Au4 N4]'
_cell_volume [386.6248]
_cell_formula_units_Z [4]
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  0.0152  0.0000  0.7906  1
  Sc  Sc1  4  0.1621  0.5000  0.0330  1
  Sc  Sc2  4  0.2018  0.0000  0.6320  1
  Au  Au3  4  0.0966  0.5000  0.4197  1
  N  N4  4  0.1764  0.0000  0.8903  1
]