data_[Sc6Au2C2]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5808]
_cell_length_b [6.2436]
_cell_length_c [6.2697]
_cell_angle_alpha [61.0468]
_cell_angle_beta [80.7255]
_cell_angle_gamma [79.4034]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc3AuC]
_chemical_formula_sum '[Sc6 Au2 C2]'
_cell_volume [187.2351]
_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  0.1804  0.6290  0.6971  1.0
  Sc  Sc1  2  0.2742  0.6879  0.1815  1.0
  Sc  Sc2  2  0.2976  0.1793  0.6185  1.0
  Au  Au3  2  0.2696  0.1641  0.1509  1.0
  C  C4  1  0.0000  0.5000  0.5000  1.0
  C  C5  1  0.5000  0.5000  0.5000  1.0
]