data_[Sc8S6N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [12.1216]
_cell_length_b [3.5911]
_cell_length_c [9.1984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc4S3N2]
_chemical_formula_sum '[Sc8 S6 N4]'
_cell_volume [317.2062]
_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  4  0.0621  0.5000  0.8492  1.0
  Sc  Sc1  4  0.2339  0.0000  0.3505  1.0
  S  S2  4  0.1752  0.0000  0.7819  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  N  N4  4  0.1401  0.5000  0.3656  1.0
]