data_[K2Sn2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6830]
_cell_length_b [6.0316]
_cell_length_c [8.2785]
_cell_angle_alpha [102.6005]
_cell_angle_beta [96.4057]
_cell_angle_gamma [112.5956]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KSnS]
_chemical_formula_sum '[K2 Sn2 S2]'
_cell_volume [205.6728]
_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  1  0.6005  0.2547  0.5431  1
  K  K1  1  0.7310  0.6124  0.2030  1
  Sn  Sn2  1  0.0789  0.0402  0.9703  1
  Sn  Sn3  1  0.4157  0.7892  0.7822  1
  S  S4  1  0.0774  0.4390  0.9004  1
  S  S5  1  0.2800  0.6175  0.4708  1
]