data_[Sc10S10N2]
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 [11.3472]
_cell_length_b [5.1218]
_cell_length_c [7.1299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc5S5N]
_chemical_formula_sum '[Sc10 S10 N2]'
_cell_volume [392.4976]
_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  0.1493  0.0000  0.8446  1.0
  Sc  Sc1  4  0.1506  0.0000  0.3061  1.0
  Sc  Sc2  2  0.0000  0.5000  0.0000  1.0
  S  S3  4  0.1661  0.5000  0.8299  1.0
  S  S4  4  0.1736  0.5000  0.3324  1.0
  S  S5  2  0.0000  0.0000  0.5000  1.0
  N  N6  2  0.0000  0.0000  0.0000  1.0
]