data_[K1Pb2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.2397]
_cell_length_b [4.2397]
_cell_length_c [7.3084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KPb2Se]
_chemical_formula_sum '[K1 Pb2 Se1]'
_cell_volume [131.3672]
_cell_formula_units_Z [1]
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  0.5000  0.5000  0.7310  1
  Pb  Pb1  1  0.0000  0.0000  0.0504  1
  Pb  Pb2  1  0.5000  0.5000  0.2706  1
  Se  Se3  1  0.0000  0.0000  0.4480  1
]