data_[Ca4Sc4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8202]
_cell_length_b [12.7233]
_cell_length_c [10.1019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaScAuS3]
_chemical_formula_sum '[Ca4 Sc4 Au4 S12]'
_cell_volume [491.0082]
_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
[
  Ca  Ca0  4  0.0000  0.2514  0.7500  1
  Sc  Sc1  4  0.0000  0.5000  0.0000  1
  Au  Au2  4  0.0000  0.0460  0.2500  1
  S  S3  8  0.0000  0.1396  0.0429  1
  S  S4  4  0.0000  0.4084  0.2500  1
]