data_[K24Pd4Se80]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.7552]
_cell_length_b [14.2991]
_cell_length_c [19.4361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K6PdSe20]
_chemical_formula_sum '[K24 Pd4 Se80]'
_cell_volume [3544.9156]
_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  0.1427  0.2942  0.4949  1
  K  K1  4  0.0000  0.0000  0.0000  1
  K  K2  4  0.0000  0.0045  0.2500  1
  K  K3  4  0.0000  0.3083  0.7500  1
  K  K4  4  0.0000  0.3263  0.2500  1
  Pd  Pd5  4  0.0000  0.5000  0.0000  1
  Se  Se6  8  0.0093  0.4909  0.6269  1
  Se  Se7  8  0.0145  0.1655  0.3774  1
  Se  Se8  8  0.0630  0.1550  0.6249  1
  Se  Se9  8  0.1127  0.1985  0.8968  1
  Se  Se10  8  0.1616  0.2185  0.1277  1
  Se  Se11  8  0.1854  0.4776  0.1608  1
  Se  Se12  8  0.1920  0.4703  0.9955  1
  Se  Se13  8  0.2285  0.1082  0.8288  1
  Se  Se14  8  0.2453  0.1202  0.2106  1
  Se  Se15  8  0.2464  0.4528  0.8798  1
]