data_[Sc6S4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9171]
_cell_length_b [3.5100]
_cell_length_c [5.8800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3(SO)2]
_chemical_formula_sum '[Sc6 S4 O4]'
_cell_volume [225.9266]
_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  0.2383  0.0000  0.7150  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.1025  0.5000  0.8185  1.0
  O  O3  4  0.1666  0.0000  0.3275  1.0
]