data_[Y6Sc8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [10.7448]
_cell_length_b [10.7582]
_cell_length_c [7.5641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3(ScS2)4]
_chemical_formula_sum '[Y6 Sc8 S16]'
_cell_volume [621.8072]
_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
[
  Y  Y0  4  0.2500  0.2500  0.0000  1.0
  Y  Y1  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc2  4  0.2500  0.2500  0.5000  1.0
  Sc  Sc3  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc4  2  0.0000  0.0000  0.5000  1.0
  S  S5  4  0.0000  0.2446  0.5000  1.0
  S  S6  4  0.0000  0.2460  0.0000  1.0
  S  S7  4  0.2404  0.0000  0.9890  1.0
  S  S8  4  0.2409  0.0000  0.4928  1.0
]