data_[Sc8Nb16C12S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9890]
_cell_length_b [5.7898]
_cell_length_c [12.1766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2Nb4(CS)3]
_chemical_formula_sum '[Sc8 Nb16 C12 S12]'
_cell_volume [677.7881]
_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  8  0.0460  0.4186  0.3938  1
  Nb  Nb1  8  0.1146  0.0880  0.5939  1
  Nb  Nb2  8  0.2213  0.0809  0.9061  1
  C  C3  8  0.0838  0.2487  0.0000  1
  C  C4  4  0.2500  0.2500  0.5000  1
  S  S5  8  0.1704  0.4129  0.7505  1
  S  S6  4  0.0000  0.0762  0.2500  1
]