data_[Sc4Cu8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6709]
_cell_length_b [3.7091]
_cell_length_c [6.5607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScCu2S3]
_chemical_formula_sum '[Sc4 Cu8 S12]'
_cell_volume [452.3161]
_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  0.1556  0.0000  0.0308  1.0
  Cu  Cu1  4  0.0410  0.5000  0.1838  1.0
  Cu  Cu2  4  0.2034  0.0000  0.4465  1.0
  S  S3  4  0.0828  0.5000  0.8564  1.0
  S  S4  4  0.0851  0.0000  0.3506  1.0
  S  S5  4  0.2438  0.5000  0.2280  1.0
]