data_[Sc24C3S12N9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.8014]
_cell_length_b [6.8014]
_cell_length_c [17.5467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc8CS4N3]
_chemical_formula_sum '[Sc24 C3 S12 N9]'
_cell_volume [702.9552]
_cell_formula_units_Z [3]
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  18  0.0008  0.5004  0.7354  1.0
  Sc  Sc1  6  0.0000  0.0000  0.2653  1.0
  C  C2  3  0.0000  0.0000  0.0000  1.0
  S  S3  9  0.0000  0.5000  0.5000  1.0
  S  S4  3  -0.0000  -0.0000  0.5000  1.0
  N  N5  9  0.0000  0.5000  0.0000  1.0
]