data_[K2Si2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8571]
_cell_length_b [7.2754]
_cell_length_c [7.5008]
_cell_angle_alpha [104.8965]
_cell_angle_beta [103.1383]
_cell_angle_gamma [114.3455]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KSiSe3]
_chemical_formula_sum '[K2 Si2 Se6]'
_cell_volume [304.9521]
_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  2  0.2108  0.8422  0.1869  1.0
  Si  Si1  2  0.1477  0.3909  0.4443  1.0
  Se  Se2  2  0.2027  0.1650  0.5978  1.0
  Se  Se3  2  0.2485  0.7234  0.6905  1.0
  Se  Se4  2  0.2960  0.4075  0.2092  1.0
]