data_[Sc4Bi4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3147]
_cell_length_b [7.6005]
_cell_length_c [6.4659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScBiS2]
_chemical_formula_sum '[Sc4 Bi4 S8]'
_cell_volume [380.2185]
_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  0.1156  0.2500  1
  Bi  Bi1  4  0.0000  0.4377  0.7500  1
  S  S2  8  0.1848  0.1184  0.6694  1
]