The crystal structure described by KBaSbSe3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to two equivalent Sb(1), one Se(2), three equivalent Se(1), and three equivalent Se(3) atoms. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(3), and four equivalent Se(2) atoms. Sb(1) is bonded in a 3-coordinate geometry to two equivalent K(1), one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Ba(1), and one Sb(1) atom. In the second Se site, Se(2) is bonded to one K(1), four equivalent Ba(1), and one Sb(1) atom to form a mixture of distorted edge and corner-sharing SeKBa4Sb octahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Ba(1), and one Sb(1) atom. is represented by the CIF card [CIF]
data_KBaSbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.390
_cell_length_b   9.571
_cell_length_c   9.580
_cell_angle_alpha   71.726
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   817.480
_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  0.089  0.585  0.290  1.0
  K  K1  1  0.589  0.415  0.210  1.0
  K  K2  1  0.911  0.415  0.710  1.0
  K  K3  1  0.411  0.585  0.790  1.0
  Ba  Ba4  1  0.713  0.917  0.036  1.0
  Ba  Ba5  1  0.213  0.083  0.464  1.0
  Ba  Ba6  1  0.287  0.083  0.964  1.0
  Ba  Ba7  1  0.787  0.917  0.536  1.0
  Sb  Sb8  1  0.452  0.752  0.374  1.0
  Sb  Sb9  1  0.952  0.248  0.126  1.0
  Sb  Sb10  1  0.548  0.248  0.626  1.0
  Sb  Sb11  1  0.048  0.752  0.874  1.0
  Se  Se12  1  0.205  0.360  0.091  1.0
  Se  Se13  1  0.705  0.640  0.409  1.0
  Se  Se14  1  0.795  0.640  0.909  1.0
  Se  Se15  1  0.295  0.360  0.591  1.0
  Se  Se16  1  0.016  0.964  0.223  1.0
  Se  Se17  1  0.516  0.036  0.277  1.0
  Se  Se18  1  0.984  0.036  0.777  1.0
  Se  Se19  1  0.484  0.964  0.723  1.0
  Se  Se20  1  0.396  0.729  0.117  1.0
  Se  Se21  1  0.896  0.271  0.383  1.0
  Se  Se22  1  0.604  0.271  0.883  1.0
  Se  Se23  1  0.104  0.729  0.617  1.0
[/CIF]
.
The crystal structure described by KBaSbSe3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to two equivalent Sb(1), one Se(2), three equivalent Se(1), and three equivalent Se(3) atoms. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(3), and four equivalent Se(2) atoms. Sb(1) is bonded in a 3-coordinate geometry to two equivalent K(1), one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Ba(1), and one Sb(1) atom. In the second Se site, Se(2) is bonded to one K(1), four equivalent Ba(1), and one Sb(1) atom to form a mixture of distorted edge and corner-sharing SeKBa4Sb octahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Ba(1), and one Sb(1) atom. is represented by the CIF card [CIF]
data_KBaSbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.390
_cell_length_b   9.571
_cell_length_c   9.580
_cell_angle_alpha   71.726
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   817.480
_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  0.089  0.585  0.290  1.0
  K  K1  1  0.589  0.415  0.210  1.0
  K  K2  1  0.911  0.415  0.710  1.0
  K  K3  1  0.411  0.585  0.790  1.0
  Ba  Ba4  1  0.713  0.917  0.036  1.0
  Ba  Ba5  1  0.213  0.083  0.464  1.0
  Ba  Ba6  1  0.287  0.083  0.964  1.0
  Ba  Ba7  1  0.787  0.917  0.536  1.0
  Sb  Sb8  1  0.452  0.752  0.374  1.0
  Sb  Sb9  1  0.952  0.248  0.126  1.0
  Sb  Sb10  1  0.548  0.248  0.626  1.0
  Sb  Sb11  1  0.048  0.752  0.874  1.0
  Se  Se12  1  0.205  0.360  0.091  1.0
  Se  Se13  1  0.705  0.640  0.409  1.0
  Se  Se14  1  0.795  0.640  0.909  1.0
  Se  Se15  1  0.295  0.360  0.591  1.0
  Se  Se16  1  0.016  0.964  0.223  1.0
  Se  Se17  1  0.516  0.036  0.277  1.0
  Se  Se18  1  0.984  0.036  0.777  1.0
  Se  Se19  1  0.484  0.964  0.723  1.0
  Se  Se20  1  0.396  0.729  0.117  1.0
  Se  Se21  1  0.896  0.271  0.383  1.0
  Se  Se22  1  0.604  0.271  0.883  1.0
  Se  Se23  1  0.104  0.729  0.617  1.0
[/CIF]
.