data_[K8Pb8Se12]
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 [I2_13]
_cell_length_a [9.5669]
_cell_length_b [9.5669]
_cell_length_c [9.5669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [K2Pb2Se3]
_chemical_formula_sum '[K8 Pb8 Se12]'
_cell_volume [875.6233]
_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  8  0.0828  0.0828  0.0828  1
  Pb  Pb1  8  0.1615  0.3385  0.6615  1
  Se  Se2  12  0.0000  0.2500  0.4040  1
]