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 [C2/c]
_cell_length_a [8.5869]
_cell_length_b [10.2761]
_cell_length_c [6.6866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KPSe2]
_chemical_formula_sum '[K4 P4 Se8]'
_cell_volume [520.3700]
_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  4  0.0000  0.1607  0.2500  1.0
  P  P1  4  0.0000  0.4360  0.7500  1.0
  Se  Se2  8  0.1979  0.4348  0.2041  1.0
]