data_[K6P2Se8]
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 [Pmn2_1]
_cell_length_a [9.7137]
_cell_length_b [8.5622]
_cell_length_c [7.7466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K3PSe4]
_chemical_formula_sum '[K6 P2 Se8]'
_cell_volume [644.2877]
_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  4  0.2350  0.6889  0.0047  1.0
  K  K1  2  0.0000  0.8707  0.5185  1.0
  P  P2  2  0.0000  0.1959  0.9989  1.0
  Se  Se3  4  0.1899  0.3174  0.0914  1.0
  Se  Se4  2  0.0000  0.2038  0.7121  1.0
  Se  Se5  2  0.0000  0.9494  0.0935  1.0
]