data_[K12Sn4S12]
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 [C2/m]
_cell_length_a [8.6753]
_cell_length_b [13.4575]
_cell_length_c [7.8878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3SnS3]
_chemical_formula_sum '[K12 Sn4 S12]'
_cell_volume [914.7578]
_cell_formula_units_Z [4]
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  4  0.0000  0.1783  0.5000  1
  K  K1  4  0.0000  0.2353  0.0000  1
  K  K2  4  0.1235  0.5000  0.3610  1
  Sn  Sn3  4  0.2009  0.0000  0.1339  1
  S  S4  8  0.1806  0.3503  0.7195  1
  S  S5  4  0.0663  0.0000  0.7738  1
]