data_[K4Te8Se16]
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]
_cell_length_a [12.2601]
_cell_length_b [11.1236]
_cell_length_c [8.8596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K(TeSe2)2]
_chemical_formula_sum '[K4 Te8 Se16]'
_cell_volume [980.7299]
_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  0.0000  0.8087  0.0000  1.0
  K  K1  2  0.0000  0.8908  0.5000  1.0
  Te  Te2  4  0.0004  0.4149  0.7670  1.0
  Te  Te3  4  0.1993  0.0983  0.2481  1.0
  Se  Se4  4  0.0244  0.0953  0.8019  1.0
  Se  Se5  4  0.0308  0.6330  0.7442  1.0
  Se  Se6  4  0.1798  0.4016  0.1656  1.0
  Se  Se7  4  0.2101  0.3827  0.6302  1.0
]