data_[K2Sc2S4]
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 [P2_1/m]
_cell_length_a [3.7545]
_cell_length_b [5.1591]
_cell_length_c [9.9347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KScS2]
_chemical_formula_sum '[K2 Sc2 S4]'
_cell_volume [192.4237]
_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  0.2577  0.7500  0.3783  1.0
  Sc  Sc1  2  0.2528  0.2500  0.1123  1.0
  S  S2  2  0.2430  0.7500  0.7067  1.0
  S  S3  2  0.2515  0.7500  0.0702  1.0
]