data_[K2As4Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  As  2.1800  1.1500  0.6600
  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 [12.4340]
_cell_length_b [9.5365]
_cell_length_c [8.4497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAs2(PbS3)2]
_chemical_formula_sum '[K2 As4 Pb4 S12]'
_cell_volume [796.3793]
_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  0.5000  1
  As  As1  4  0.1145  0.0000  0.1753  1
  Pb  Pb2  4  0.2161  0.0000  0.8718  1
  S  S3  8  0.2269  0.1774  0.1604  1
  S  S4  4  0.0598  0.0000  0.3922  1
]