data_Sc4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   13.63
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4S3N2
_chemical_formula_sum   'Sc8 S6 N4'
_cell_volume   310.54
_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  1  0.51  0.76  0.78  1.0
  Sc  Sc1  1  0.89  0.87  0.78  1.0
  Sc  Sc2  1  0.31  0.68  0.0  1.0
  Sc  Sc3  1  0.09  0.95  0.0  1.0
  Sc  Sc4  1  0.08  0.91  0.78  1.0
  Sc  Sc5  1  0.32  0.72  0.78  1.0
  Sc  Sc6  1  0.88  0.54  0.0  1.0
  Sc  Sc7  1  0.52  0.09  0.0  1.0
  S  S8  1  0.2  0.82  0.78  1.0
  S  S9  1  0.0  0.0  0.0  1.0
  S  S10  1  0.21  0.0  0.78  1.0
  S  S11  1  0.19  0.63  0.78  1.0
  S  S12  1  0.01  0.81  0.0  1.0
  S  S13  1  0.39  0.82  0.0  1.0
  N  N14  1  0.97  0.13  0.78  1.0
  N  N15  1  0.43  0.5  0.78  1.0
  N  N16  1  0.77  0.69  0.0  1.0
  N  N17  1  0.63  0.94  0.0  1.0

data_Sc4S3N2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   6.4
_cell_length_c   13.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4S3N2
_chemical_formula_sum   'Sc8 S6 N4'
_cell_volume   310.54
_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  1  0.0  0.52  0.09  1.0
  Sc  Sc1  1  0.0  0.88  0.54  1.0
  Sc  Sc2  1  0.0  0.31  0.68  1.0
  Sc  Sc3  1  0.0  0.09  0.95  1.0
  Sc  Sc4  1  0.78  0.08  0.91  1.0
  Sc  Sc5  1  0.78  0.32  0.72  1.0
  Sc  Sc6  1  0.78  0.51  0.76  1.0
  Sc  Sc7  1  0.78  0.89  0.87  1.0
  S  S8  1  0.0  0.0  0.0  1.0
  S  S9  1  0.0  0.01  0.81  1.0
  S  S10  1  0.0  0.39  0.82  1.0
  S  S11  1  0.78  0.19  0.63  1.0
  S  S12  1  0.78  0.2  0.82  1.0
  S  S13  1  0.78  0.21  0.0  1.0
  N  N14  1  0.0  0.77  0.69  1.0
  N  N15  1  0.0  0.63  0.94  1.0
  N  N16  1  0.78  0.43  0.5  1.0
  N  N17  1  0.78  0.97  0.13  1.0

Sc Sc Sc Sc Sc Sc Sc Sc S S S S S S N N N N
Sc Sc Sc Sc Sc Sc Sc Sc S S S S S S N N N N 0 5 o o o 0 13 o o + 0 16 o o + 1 12 + o + 1 4 + o o 1 17 o o + 2 5 o o - 2 11 o o - 2 15 o o - 3 4 o o - 3 9 o + o 3 10 o + - 4 8 o o o 4 10 o + o 4 12 o o + 5 8 o o o 5 11 o o o 5 13 o o + 6 16 o o o 6 11 + o - 7 10 o o - 7 17 o - o 8 12 o o + 8 13 o o + 9 10 o o - 9 14 - o - 9 17 - - o 10 14 - o o 11 15 o o o 12 16 - o o 13 17 o o o 