data_[Sc4S8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5109]
_cell_length_b [3.7136]
_cell_length_c [7.5835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScS2]
_chemical_formula_sum '[Sc4 S8]'
_cell_volume [211.5206]
_cell_formula_units_Z [4]
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  0.2739  0.7061  0.6302  1.0
  S  S1  4  0.0048  0.1694  0.6149  1.0
  S  S2  4  0.3732  0.2336  0.8736  1.0
]