data_[Sc4Ti2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2676]
_cell_length_b [3.6254]
_cell_length_c [6.4385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2TiS4]
_chemical_formula_sum '[Sc4 Ti2 S8]'
_cell_volume [271.1609]
_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  0.2396  0.5000  0.7524  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1179  0.0000  0.7999  1
  S  S3  4  0.1251  0.5000  0.2807  1
]