data_[Sc2S10F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.7648]
_cell_length_b [17.1964]
_cell_length_c [4.1930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [ScS5F]
_chemical_formula_sum '[Sc2 S10 F2]'
_cell_volume [356.7970]
_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  2  0.0000  0.7672  0.5000  1
  S  S1  4  0.1546  0.1202  0.2727  1
  S  S2  4  0.1688  0.3700  0.2640  1
  S  S3  2  0.0000  0.0460  0.5000  1
  F  F4  2  0.0000  0.7372  0.0000  1
]