data_[Sc4Sn4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8519]
_cell_length_b [3.8382]
_cell_length_c [14.4116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScSnAuS3]
_chemical_formula_sum '[Sc4 Sn4 Au4 S12]'
_cell_volume [544.9495]
_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  0.1552  0.2500  0.5399  1
  Sn  Sn1  4  0.0294  0.2500  0.2007  1
  Au  Au2  4  0.1904  0.2500  0.8542  1
  S  S3  4  0.0027  0.2500  0.3944  1
  S  S4  4  0.1723  0.2500  0.0143  1
  S  S5  4  0.2190  0.7500  0.2047  1
]