data_[K4P2Pb2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2202]
_cell_length_b [8.2619]
_cell_length_c [8.6859]
_cell_angle_alpha [66.1803]
_cell_angle_beta [78.0313]
_cell_angle_gamma [74.3488]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2PPbSe4]
_chemical_formula_sum '[K4 P2 Pb2 Se8]'
_cell_volume [516.3926]
_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  0.0349  0.3979  0.4953  1.0
  K  K1  1  0.5248  0.3646  0.4910  1.0
  K  K2  1  0.9889  0.7692  0.9444  1.0
  K  K3  1  0.9947  0.9270  0.4062  1.0
  P  P4  1  0.4944  0.8535  0.5145  1.0
  P  P5  1  0.9524  0.1904  0.0244  1.0
  Pb  Pb6  1  0.4494  0.9763  0.0541  1.0
  Pb  Pb7  1  0.5112  0.5162  0.9699  1.0
  Se  Se8  1  0.1861  0.2985  0.8649  1.0
  Se  Se9  1  0.2757  0.6822  0.1871  1.0
  Se  Se10  1  0.3105  0.6706  0.6552  1.0
  Se  Se11  1  0.3547  0.1206  0.3429  1.0
  Se  Se12  1  0.6198  0.8839  0.7082  1.0
  Se  Se13  1  0.6982  0.7388  0.3508  1.0
  Se  Se14  1  0.7811  0.2120  0.8374  1.0
  Se  Se15  1  0.8232  0.3984  0.1537  1.0
]