data_[K4P4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4801]
_cell_length_b [6.5402]
_cell_length_c [12.4802]
_cell_angle_alpha [103.6542]
_cell_angle_beta [94.7768]
_cell_angle_gamma [108.5987]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KPSe2]
_chemical_formula_sum '[K4 P4 Se8]'
_cell_volume [479.8609]
_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  2  0.3072  0.1429  0.4252  1.0
  K  K1  2  0.3446  0.5764  0.1449  1.0
  P  P2  2  0.1648  0.6160  0.6681  1.0
  P  P3  2  0.2042  0.0255  0.9190  1.0
  Se  Se4  2  0.1608  0.0111  0.1156  1.0
  Se  Se5  2  0.1973  0.5835  0.3868  1.0
  Se  Se6  2  0.2082  0.6640  0.8699  1.0
  Se  Se7  2  0.2140  0.9865  0.6885  1.0
]