data_[Sc10S14]
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 [C2/m]
_cell_length_a [12.0759]
_cell_length_b [3.5879]
_cell_length_c [11.0961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc5S7]
_chemical_formula_sum '[Sc10 S14]'
_cell_volume [466.0984]
_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  0.1128  0.0000  0.4223  1.0
  Sc  Sc1  4  0.1998  0.5000  0.8144  1.0
  Sc  Sc2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0401  0.0000  0.7855  1.0
  S  S4  4  0.1586  0.5000  0.0507  1.0
  S  S5  4  0.2410  0.5000  0.3540  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]