data_[K8Sc4Sn4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.0544]
_cell_length_b [8.3860]
_cell_length_c [11.5742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [K2ScSnS4]
_chemical_formula_sum '[K8 Sc4 Sn4 S16]'
_cell_volume [781.7721]
_cell_formula_units_Z [4]
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
[
  K  K0  4  0.0000  0.0000  0.5000  1.0
  K  K1  4  0.2500  0.2500  0.2500  1.0
  Sc  Sc2  4  0.2500  0.2500  0.7500  1.0
  Sn  Sn3  4  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.0000  0.0401  0.7633  1.0
  S  S5  8  0.2248  0.2500  0.9775  1.0
]