data_[Sc12C4S4N2]
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 [C2/m]
_cell_length_a [5.8691]
_cell_length_b [10.1265]
_cell_length_c [6.1802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6C2S2N]
_chemical_formula_sum '[Sc12 C4 S4 N2]'
_cell_volume [348.3051]
_cell_formula_units_Z [2]
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  0.2351  0.1671  0.7087  1.0
  Sc  Sc1  4  0.2387  0.5000  0.7040  1.0
  C  C2  4  0.0000  0.3318  0.5000  1.0
  S  S3  4  0.0000  0.1665  0.0000  1.0
  N  N4  2  0.0000  0.0000  0.5000  1.0
]