data_[Sc6C2S2F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0809]
_cell_length_b [3.4475]
_cell_length_c [7.8825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc3CSF]
_chemical_formula_sum '[Sc6 C2 S2 F2]'
_cell_volume [190.6086]
_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  0.1363  0.7500  0.8565  1
  Sc  Sc1  2  0.2980  0.2500  0.5655  1
  Sc  Sc2  2  0.4204  0.2500  0.1420  1
  C  C3  2  0.3520  0.2500  0.8461  1
  S  S4  2  0.1513  0.7500  0.1902  1
  F  F5  2  0.1260  0.7500  0.5752  1
]