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 [P2/c]
_cell_length_a [6.6331]
_cell_length_b [6.5886]
_cell_length_c [12.9069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KAsSe2]
_chemical_formula_sum '[K4 As4 Se8]'
_cell_volume [527.6345]
_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  0.3591  0.2689  0.8830  1.0
  As  As1  4  0.0687  0.1833  0.1206  1.0
  Se  Se2  4  0.1287  0.1786  0.6108  1.0
  Se  Se3  4  0.2702  0.2168  0.3486  1.0
]