data_[K6Sb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [19.8921]
_cell_length_b [7.9593]
_cell_length_c [12.1639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [K3SbSe3]
_chemical_formula_sum '[K6 Sb2 Se6]'
_cell_volume [1925.8744]
_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  0.3770  0.4182  0.9865  1
  K  K1  2  0.5000  0.1247  0.7406  1
  Sb  Sb2  2  0.5000  0.3651  0.2454  1
  Se  Se3  4  0.3968  0.4372  0.7248  1
  Se  Se4  2  0.5000  0.1885  0.0650  1
]