data_[K2Sb2Se6]
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]
_cell_length_a [5.3525]
_cell_length_b [6.1501]
_cell_length_c [9.7637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KSbSe3]
_chemical_formula_sum '[K2 Sb2 Se6]'
_cell_volume [321.4051]
_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  2  0.2422  0.4600  0.6869  1
  Sb  Sb1  2  0.2614  0.4734  0.1076  1
  Se  Se2  2  0.0012  0.9621  0.6509  1
  Se  Se3  2  0.2583  0.8962  0.0708  1
  Se  Se4  2  0.4896  0.9583  0.6514  1
]