data_[K1Sc2In1S4]
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
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.7934]
_cell_length_b [3.7934]
_cell_length_c [14.7534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [KSc2InS4]
_chemical_formula_sum '[K1 Sc2 In1 S4]'
_cell_volume [183.8592]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.0000  1
  Sc  Sc1  2  0.0000  0.0000  0.2476  1
  In  In2  1  0.6667  0.3333  0.5000  1
  S  S3  2  0.3333  0.6667  0.3442  1
  S  S4  2  0.6667  0.3333  0.1517  1
]