data_[K4Sc2S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0697]
_cell_length_b [7.3964]
_cell_length_c [7.6579]
_cell_angle_alpha [101.6431]
_cell_angle_beta [100.2069]
_cell_angle_gamma [117.9748]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2ScS3]
_chemical_formula_sum '[K4 Sc2 S6]'
_cell_volume [328.8135]
_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
[
  K  K0  2  0.1330  0.8242  0.5295  1.0
  K  K1  1  0.0000  0.0000  0.0000  1.0
  K  K2  1  0.5000  0.5000  0.5000  1.0
  Sc  Sc3  2  0.3026  0.6077  0.0016  1.0
  S  S4  2  0.0802  0.4600  0.2107  1.0
  S  S5  2  0.3044  0.3030  0.7882  1.0
  S  S6  2  0.4669  0.0451  0.1251  1.0
]