data_ScPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.46
_cell_length_c   27.52
_cell_angle_alpha   89.26
_cell_angle_beta   89.7
_cell_angle_gamma   81.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPS4
_chemical_formula_sum   'Sc2 P2 S8'
_cell_volume   1092.91
_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  0.71  0.3  0.14  1.0
  Sc  Sc1  1  0.31  0.9  0.11  1.0
  P  P2  1  0.2  0.35  0.17  1.0
  P  P3  1  0.82  0.85  0.08  1.0
  S  S4  1  0.91  0.89  0.15  1.0
  S  S5  1  0.39  0.58  0.18  1.0
  S  S6  1  0.43  0.09  0.19  1.0
  S  S7  1  0.93  0.38  0.22  1.0
  S  S8  1  0.09  0.82  0.04  1.0
  S  S9  1  0.59  0.11  0.06  1.0
  S  S10  1  0.62  0.62  0.07  1.0
  S  S11  1  0.11  0.31  0.1  1.0

Sc Sc P P S S S S S S S S 0 9 o o o 0 6 o o o 0 10 o o o 0 5 o o o 0 4 o - o 0 11 + o o 0 7 o o o 1 8 o o o 1 4 - o o 1 11 o + o 1 10 o o o 1 5 o o o 1 9 o + o 1 6 o + o 2 11 o o o 2 7 - o o 2 6 o o o 2 5 o o o 3 10 o o o 3 9 o + o 3 8 + o o 3 4 o o o 
data_ScPS4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.21
_cell_length_b   6.46
_cell_length_c   27.52
_cell_angle_alpha   89.26
_cell_angle_beta   89.7
_cell_angle_gamma   81.53
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScPS4
_chemical_formula_sum   'Sc2 P2 S8'
_cell_volume   1092.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.3  0.8  0.98  1.0
  P  P1  2  0.19  0.25  0.05  1.0
  S  S2  2  0.08  0.72  0.91  1.0
  S  S3  2  0.1  0.21  0.98  1.0
  S  S4  2  0.39  0.48  0.05  1.0
  S  S5  2  0.42  0.99  0.06  1.0
