The compound described by K3SnSe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms. Sn(1) is bonded in a distorted trigonal non-coplanar geometry to 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 one K(3), two equivalent K(1), two equivalent K(2), and one Sn(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to two equivalent K(1), two equivalent K(2), three equivalent K(3), and one Sn(1) atom. In the third Se site, Se(3) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3SnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.856
_cell_length_b   8.950
_cell_length_c   9.129
_cell_angle_alpha   64.402
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   947.265
_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  0.931  0.711  0.775  1.0
  K  K1  1  0.431  0.789  0.225  1.0
  K  K2  1  0.069  0.289  0.225  1.0
  K  K3  1  0.569  0.211  0.775  1.0
  K  K4  1  0.836  0.986  0.002  1.0
  K  K5  1  0.336  0.514  0.998  1.0
  K  K6  1  0.164  0.014  0.998  1.0
  K  K7  1  0.664  0.486  0.002  1.0
  K  K8  1  0.788  0.189  0.441  1.0
  K  K9  1  0.288  0.311  0.559  1.0
  K  K10  1  0.212  0.811  0.559  1.0
  K  K11  1  0.712  0.689  0.441  1.0
  Sn  Sn12  1  0.992  0.371  0.659  1.0
  Sn  Sn13  1  0.492  0.129  0.341  1.0
  Sn  Sn14  1  0.008  0.629  0.341  1.0
  Sn  Sn15  1  0.508  0.871  0.659  1.0
  Se  Se16  1  0.809  0.379  0.758  1.0
  Se  Se17  1  0.309  0.121  0.242  1.0
  Se  Se18  1  0.191  0.621  0.242  1.0
  Se  Se19  1  0.691  0.879  0.758  1.0
  Se  Se20  1  0.029  0.096  0.654  1.0
  Se  Se21  1  0.529  0.404  0.346  1.0
  Se  Se22  1  0.971  0.904  0.346  1.0
  Se  Se23  1  0.471  0.596  0.654  1.0
  Se  Se24  1  0.129  0.430  0.828  1.0
  Se  Se25  1  0.629  0.070  0.172  1.0
  Se  Se26  1  0.871  0.570  0.172  1.0
  Se  Se27  1  0.371  0.930  0.828  1.0
[/CIF]
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The compound described by K3SnSe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms. Sn(1) is bonded in a distorted trigonal non-coplanar geometry to 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 one K(3), two equivalent K(1), two equivalent K(2), and one Sn(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to two equivalent K(1), two equivalent K(2), three equivalent K(3), and one Sn(1) atom. In the third Se site, Se(3) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3SnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.856
_cell_length_b   8.950
_cell_length_c   9.129
_cell_angle_alpha   64.402
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   947.265
_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  0.931  0.711  0.775  1.0
  K  K1  1  0.431  0.789  0.225  1.0
  K  K2  1  0.069  0.289  0.225  1.0
  K  K3  1  0.569  0.211  0.775  1.0
  K  K4  1  0.836  0.986  0.002  1.0
  K  K5  1  0.336  0.514  0.998  1.0
  K  K6  1  0.164  0.014  0.998  1.0
  K  K7  1  0.664  0.486  0.002  1.0
  K  K8  1  0.788  0.189  0.441  1.0
  K  K9  1  0.288  0.311  0.559  1.0
  K  K10  1  0.212  0.811  0.559  1.0
  K  K11  1  0.712  0.689  0.441  1.0
  Sn  Sn12  1  0.992  0.371  0.659  1.0
  Sn  Sn13  1  0.492  0.129  0.341  1.0
  Sn  Sn14  1  0.008  0.629  0.341  1.0
  Sn  Sn15  1  0.508  0.871  0.659  1.0
  Se  Se16  1  0.809  0.379  0.758  1.0
  Se  Se17  1  0.309  0.121  0.242  1.0
  Se  Se18  1  0.191  0.621  0.242  1.0
  Se  Se19  1  0.691  0.879  0.758  1.0
  Se  Se20  1  0.029  0.096  0.654  1.0
  Se  Se21  1  0.529  0.404  0.346  1.0
  Se  Se22  1  0.971  0.904  0.346  1.0
  Se  Se23  1  0.471  0.596  0.654  1.0
  Se  Se24  1  0.129  0.430  0.828  1.0
  Se  Se25  1  0.629  0.070  0.172  1.0
  Se  Se26  1  0.871  0.570  0.172  1.0
  Se  Se27  1  0.371  0.930  0.828  1.0
[/CIF]
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