data_[K4Ba4Sb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5706]
_cell_length_b [9.3898]
_cell_length_c [9.5798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBaSbSe3]
_chemical_formula_sum '[K4 Ba4 Sb4 Se12]'
_cell_volume [817.4802]
_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  4  0.4147  0.5894  0.7901  1
  Ba  Ba1  4  0.0829  0.2133  0.5365  1
  Sb  Sb2  4  0.2478  0.5485  0.3736  1
  Se  Se3  4  0.0359  0.5164  0.7228  1
  Se  Se4  4  0.2705  0.6038  0.1172  1
  Se  Se5  4  0.3598  0.2049  0.9085  1
]