[CIF]
data_ScS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06186100
_cell_length_b   6.06186100
_cell_length_c   3.77136700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScS2
_chemical_formula_sum   'Sc2 S4'
_cell_volume   138.58325061
_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  0.00000000  0.00000000  0.00000000  1
  Sc  Sc1  1  3.03093050  3.03093050  1.88568350  1
  S  S2  1  1.79921490  1.79921490  0.00000000  1
  S  S3  1  4.26264610  4.26264610  0.00000000  1
  S  S4  1  1.23171560  4.83014540  1.88568350  1
  S  S5  1  4.83014540  1.23171560  1.88568350  1
[/CIF]
