The crystal structure described by K4Sn3Se8 crystallizes in the orthorhombic Ccce space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent Se(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form edge-sharing SnSe4 tetrahedra. In the second Sn site, Sn(2) is bonded to four equivalent Se(1) atoms to form edge-sharing SnSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), three equivalent K(2), and one Sn(1) atom. In the second Se site, Se(1) is bonded to two equivalent K(1), one Sn(1), and one Sn(2) atom to form a mixture of edge and corner-sharing SeK2Sn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_K4Sn3Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.599
_cell_length_b   14.599
_cell_length_c   8.284
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.915
_symmetry_Int_Tables_number   1
_cell_volume   963.801
_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  1  0.105  0.895  0.000  1.0
  K  K1  1  0.895  0.105  0.000  1.0
  K  K2  1  0.395  0.605  0.500  1.0
  K  K3  1  0.605  0.395  0.500  1.0
  K  K4  1  0.767  0.233  0.000  1.0
  K  K5  1  0.233  0.767  0.000  1.0
  K  K6  1  0.733  0.267  0.500  1.0
  K  K7  1  0.267  0.733  0.500  1.0
  Sn  Sn8  1  0.626  0.374  0.000  1.0
  Sn  Sn9  1  0.374  0.626  0.000  1.0
  Sn  Sn10  1  0.874  0.126  0.500  1.0
  Sn  Sn11  1  0.126  0.874  0.500  1.0
  Sn  Sn12  1  0.500  0.500  0.000  1.0
  Sn  Sn13  1  0.000  0.000  0.500  1.0
  Se  Se14  1  0.777  0.899  0.662  1.0
  Se  Se15  1  0.899  0.777  0.338  1.0
  Se  Se16  1  0.277  0.399  0.838  1.0
  Se  Se17  1  0.101  0.223  0.338  1.0
  Se  Se18  1  0.399  0.277  0.162  1.0
  Se  Se19  1  0.601  0.723  0.162  1.0
  Se  Se20  1  0.992  0.646  0.680  1.0
  Se  Se21  1  0.008  0.354  0.680  1.0
  Se  Se22  1  0.646  0.992  0.320  1.0
  Se  Se23  1  0.354  0.008  0.320  1.0
  Se  Se24  1  0.508  0.854  0.820  1.0
  Se  Se25  1  0.492  0.146  0.820  1.0
  Se  Se26  1  0.854  0.508  0.180  1.0
  Se  Se27  1  0.146  0.492  0.180  1.0
  Se  Se28  1  0.723  0.601  0.838  1.0
  Se  Se29  1  0.223  0.101  0.662  1.0
[/CIF]
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The crystal structure described by K4Sn3Se8 crystallizes in the orthorhombic Ccce space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent Se(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form edge-sharing SnSe4 tetrahedra. In the second Sn site, Sn(2) is bonded to four equivalent Se(1) atoms to form edge-sharing SnSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), three equivalent K(2), and one Sn(1) atom. In the second Se site, Se(1) is bonded to two equivalent K(1), one Sn(1), and one Sn(2) atom to form a mixture of edge and corner-sharing SeK2Sn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_K4Sn3Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.599
_cell_length_b   14.599
_cell_length_c   8.284
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.915
_symmetry_Int_Tables_number   1
_cell_volume   963.801
_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  1  0.105  0.895  0.000  1.0
  K  K1  1  0.895  0.105  0.000  1.0
  K  K2  1  0.395  0.605  0.500  1.0
  K  K3  1  0.605  0.395  0.500  1.0
  K  K4  1  0.767  0.233  0.000  1.0
  K  K5  1  0.233  0.767  0.000  1.0
  K  K6  1  0.733  0.267  0.500  1.0
  K  K7  1  0.267  0.733  0.500  1.0
  Sn  Sn8  1  0.626  0.374  0.000  1.0
  Sn  Sn9  1  0.374  0.626  0.000  1.0
  Sn  Sn10  1  0.874  0.126  0.500  1.0
  Sn  Sn11  1  0.126  0.874  0.500  1.0
  Sn  Sn12  1  0.500  0.500  0.000  1.0
  Sn  Sn13  1  0.000  0.000  0.500  1.0
  Se  Se14  1  0.777  0.899  0.662  1.0
  Se  Se15  1  0.899  0.777  0.338  1.0
  Se  Se16  1  0.277  0.399  0.838  1.0
  Se  Se17  1  0.101  0.223  0.338  1.0
  Se  Se18  1  0.399  0.277  0.162  1.0
  Se  Se19  1  0.601  0.723  0.162  1.0
  Se  Se20  1  0.992  0.646  0.680  1.0
  Se  Se21  1  0.008  0.354  0.680  1.0
  Se  Se22  1  0.646  0.992  0.320  1.0
  Se  Se23  1  0.354  0.008  0.320  1.0
  Se  Se24  1  0.508  0.854  0.820  1.0
  Se  Se25  1  0.492  0.146  0.820  1.0
  Se  Se26  1  0.854  0.508  0.180  1.0
  Se  Se27  1  0.146  0.492  0.180  1.0
  Se  Se28  1  0.723  0.601  0.838  1.0
  Se  Se29  1  0.223  0.101  0.662  1.0
[/CIF]
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