data_[K1Fe1P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.0087]
_cell_length_b [6.0087]
_cell_length_c [10.4259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [KFe(PSe4)2]
_chemical_formula_sum '[K1 Fe1 P2 Se8]'
_cell_volume [325.9927]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Fe  Fe1  1  0.0000  0.0000  0.5000  1
  P  P2  2  0.3333  0.6667  0.7023  1
  Se  Se3  6  0.0351  0.7018  0.3596  1
  Se  Se4  2  0.3333  0.6667  0.9097  1
]