data_[K4As4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5654]
_cell_length_b [6.6130]
_cell_length_c [12.3379]
_cell_angle_alpha [101.3973]
_cell_angle_beta [97.6563]
_cell_angle_gamma [105.5762]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KAsSe2]
_chemical_formula_sum '[K4 As4 Se8]'
_cell_volume [495.8841]
_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  0.2753  0.0871  0.9136  1.0
  K  K1  2  0.3300  0.5664  0.6511  1.0
  As  As2  2  0.1757  0.6019  0.1490  1.0
  As  As3  2  0.2057  0.0053  0.4156  1.0
  Se  Se4  2  0.1738  0.0223  0.6284  1.0
  Se  Se5  2  0.2057  0.5579  0.9070  1.0
  Se  Se6  2  0.2060  0.6287  0.3715  1.0
  Se  Se7  2  0.2436  0.9898  0.1803  1.0
]