data_[K4In2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2854]
_cell_length_b [7.8807]
_cell_length_c [7.9427]
_cell_angle_alpha [77.3598]
_cell_angle_beta [63.3031]
_cell_angle_gamma [63.0951]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2InS3]
_chemical_formula_sum '[K4 In2 S6]'
_cell_volume [363.2383]
_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  0.0606  0.8607  0.7648  1.0
  K  K1  2  0.2554  0.2978  0.5242  1.0
  In  In2  2  0.4818  0.2275  0.9062  1.0
  S  S3  2  0.0993  0.5051  0.0633  1.0
  S  S4  2  0.2348  0.7021  0.3656  1.0
  S  S5  2  0.3955  0.9751  0.8365  1.0
]