data_[K2Sn6Pb4S12]
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
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3218]
_cell_length_b [4.1262]
_cell_length_c [8.5752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KSn3(PbS3)2]
_chemical_formula_sum '[K2 Sn6 Pb4 S12]'
_cell_volume [635.2603]
_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  0.0000  0.5000  0.0000  1.0
  Sn  Sn1  4  0.1680  0.0000  0.8343  1.0
  Sn  Sn2  2  0.0000  0.5000  0.5000  1.0
  Pb  Pb3  4  0.1683  0.0000  0.3395  1.0
  S  S4  4  0.0110  0.0000  0.2880  1.0
  S  S5  4  0.1570  0.5000  0.6055  1.0
  S  S6  4  0.1804  0.5000  0.1078  1.0
]