data_[Sc4Cu4Sb8S20]
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
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7985]
_cell_length_b [18.8914]
_cell_length_c [11.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ScCuSb2S5]
_chemical_formula_sum '[Sc4 Cu4 Sb8 S20]'
_cell_volume [853.8884]
_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  0.0000  0.1963  0.0137  1.0
  Cu  Cu1  4  0.0000  0.4242  0.4522  1.0
  Sb  Sb2  4  0.0000  0.0794  0.2659  1.0
  Sb  Sb3  4  0.0000  0.1638  0.6778  1.0
  S  S4  4  0.0000  0.0603  0.0580  1.0
  S  S5  4  0.0000  0.2954  0.6680  1.0
  S  S6  4  0.0000  0.3116  0.3707  1.0
  S  S7  4  0.0000  0.3359  0.0289  1.0
  S  S8  4  0.0000  0.4891  0.2889  1.0
]