data_[K6Si2Se8]
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 [Imm2]
_cell_length_a [6.0103]
_cell_length_b [13.2734]
_cell_length_c [6.8694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [K3SiSe4]
_chemical_formula_sum '[K6 Si2 Se8]'
_cell_volume [548.0229]
_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  0.0000  0.2881  0.6690  1.0
  K  K1  2  0.0000  0.0000  0.8236  1.0
  Si  Si2  2  0.0000  0.5000  0.0244  1.0
  Se  Se3  4  0.0000  0.3539  0.1983  1.0
  Se  Se4  4  0.2337  0.0000  0.2842  1.0
]