The material described by K3SbSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Sb(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se(1) atoms. Se(1) is bonded to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Sb(1) atom to form a mixture of distorted corner, face, and edge-sharing SeK6Sb pentagonal bipyramids. is represented by the CIF card [CIF]
data_K3SbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.838
_cell_length_b   9.838
_cell_length_c   9.838
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   952.321
_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  1  0.818  0.182  0.682  1.0
  K  K1  1  0.187  0.313  0.687  1.0
  K  K2  1  0.313  0.687  0.187  1.0
  K  K3  1  0.687  0.187  0.313  1.0
  K  K4  1  0.813  0.813  0.813  1.0
  K  K5  1  0.422  0.078  0.922  1.0
  K  K6  1  0.078  0.922  0.422  1.0
  K  K7  1  0.922  0.422  0.078  1.0
  K  K8  1  0.578  0.578  0.578  1.0
  K  K9  1  0.682  0.818  0.182  1.0
  K  K10  1  0.182  0.682  0.818  1.0
  K  K11  1  0.318  0.318  0.318  1.0
  Sb  Sb12  1  0.029  0.029  0.029  1.0
  Sb  Sb13  1  0.471  0.971  0.529  1.0
  Sb  Sb14  1  0.529  0.471  0.971  1.0
  Sb  Sb15  1  0.971  0.529  0.471  1.0
  Se  Se16  1  0.221  0.603  0.497  1.0
  Se  Se17  1  0.779  0.103  0.003  1.0
  Se  Se18  1  0.997  0.279  0.397  1.0
  Se  Se19  1  0.721  0.897  0.503  1.0
  Se  Se20  1  0.103  0.003  0.779  1.0
  Se  Se21  1  0.503  0.721  0.897  1.0
  Se  Se22  1  0.003  0.779  0.103  1.0
  Se  Se23  1  0.397  0.997  0.279  1.0
  Se  Se24  1  0.497  0.221  0.603  1.0
  Se  Se25  1  0.897  0.503  0.721  1.0
  Se  Se26  1  0.603  0.497  0.221  1.0
  Se  Se27  1  0.279  0.397  0.997  1.0
[/CIF]
.
The material described by K3SbSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Sb(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se(1) atoms. Se(1) is bonded to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Sb(1) atom to form a mixture of distorted corner, face, and edge-sharing SeK6Sb pentagonal bipyramids. is represented by the CIF card [CIF]
data_K3SbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.838
_cell_length_b   9.838
_cell_length_c   9.838
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   952.321
_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  1  0.818  0.182  0.682  1.0
  K  K1  1  0.187  0.313  0.687  1.0
  K  K2  1  0.313  0.687  0.187  1.0
  K  K3  1  0.687  0.187  0.313  1.0
  K  K4  1  0.813  0.813  0.813  1.0
  K  K5  1  0.422  0.078  0.922  1.0
  K  K6  1  0.078  0.922  0.422  1.0
  K  K7  1  0.922  0.422  0.078  1.0
  K  K8  1  0.578  0.578  0.578  1.0
  K  K9  1  0.682  0.818  0.182  1.0
  K  K10  1  0.182  0.682  0.818  1.0
  K  K11  1  0.318  0.318  0.318  1.0
  Sb  Sb12  1  0.029  0.029  0.029  1.0
  Sb  Sb13  1  0.471  0.971  0.529  1.0
  Sb  Sb14  1  0.529  0.471  0.971  1.0
  Sb  Sb15  1  0.971  0.529  0.471  1.0
  Se  Se16  1  0.221  0.603  0.497  1.0
  Se  Se17  1  0.779  0.103  0.003  1.0
  Se  Se18  1  0.997  0.279  0.397  1.0
  Se  Se19  1  0.721  0.897  0.503  1.0
  Se  Se20  1  0.103  0.003  0.779  1.0
  Se  Se21  1  0.503  0.721  0.897  1.0
  Se  Se22  1  0.003  0.779  0.103  1.0
  Se  Se23  1  0.397  0.997  0.279  1.0
  Se  Se24  1  0.497  0.221  0.603  1.0
  Se  Se25  1  0.897  0.503  0.721  1.0
  Se  Se26  1  0.603  0.497  0.221  1.0
  Se  Se27  1  0.279  0.397  0.997  1.0
[/CIF]
.