data_[K12Te8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.3376]
_cell_length_b [7.6868]
_cell_length_c [10.0738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3(TeSe2)2]
_chemical_formula_sum '[K12 Te8 Se16]'
_cell_volume [1368.7797]
_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  8  0.1324  0.1104  0.9401  1
  K  K1  4  0.0000  0.4363  0.2500  1
  Te  Te2  8  0.1815  0.3369  0.6473  1
  Se  Se3  8  0.0523  0.1892  0.5681  1
  Se  Se4  8  0.1855  0.4709  0.4111  1
]