data_[K4P2Se8]
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 [P2_1/m]
_cell_length_a [7.0934]
_cell_length_b [6.0977]
_cell_length_c [11.7002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2PSe4]
_chemical_formula_sum '[K4 P2 Se8]'
_cell_volume [497.1592]
_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  2  0.2417  0.7500  0.9264  1.0
  K  K1  2  0.2427  0.7500  0.4436  1.0
  P  P2  2  0.3348  0.2500  0.2352  1.0
  Se  Se3  4  0.4402  0.0091  0.7032  1.0
  Se  Se4  2  0.0913  0.2500  0.3265  1.0
  Se  Se5  2  0.2449  0.2500  0.0465  1.0
]