data_[K4Sb4Se8]
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 [P2_1/c]
_cell_length_a [7.1238]
_cell_length_b [10.6109]
_cell_length_c [7.5311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSbSe2]
_chemical_formula_sum '[K4 Sb4 Se8]'
_cell_volume [541.8209]
_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  0.3560  0.0189  0.7042  1.0
  Sb  Sb1  4  0.0758  0.6747  0.6126  1.0
  Se  Se2  4  0.1584  0.0525  0.2364  1.0
  Se  Se3  4  0.3480  0.7360  0.4640  1.0
]