The material described by K6ZnS4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one S(1) and three equivalent S(2) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(2) atoms. Zn(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to three equivalent K(1), three equivalent K(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a 8-coordinate geometry to three equivalent K(1), four equivalent K(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K6ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.793
_cell_length_b   9.793
_cell_length_c   7.635
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   634.055
_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  0.294  0.147  0.955  1.0
  K  K1  1  0.853  0.706  0.955  1.0
  K  K2  1  0.853  0.147  0.955  1.0
  K  K3  1  0.706  0.853  0.455  1.0
  K  K4  1  0.147  0.294  0.455  1.0
  K  K5  1  0.147  0.853  0.455  1.0
  K  K6  1  0.056  0.528  0.134  1.0
  K  K7  1  0.472  0.944  0.134  1.0
  K  K8  1  0.472  0.528  0.134  1.0
  K  K9  1  0.944  0.472  0.634  1.0
  K  K10  1  0.528  0.056  0.634  1.0
  K  K11  1  0.528  0.472  0.634  1.0
  Zn  Zn12  1  0.667  0.333  0.249  1.0
  Zn  Zn13  1  0.333  0.667  0.749  1.0
  S  S14  1  0.667  0.333  0.933  1.0
  S  S15  1  0.333  0.667  0.433  1.0
  S  S16  1  0.396  0.198  0.347  1.0
  S  S17  1  0.802  0.604  0.347  1.0
  S  S18  1  0.802  0.198  0.347  1.0
  S  S19  1  0.604  0.802  0.847  1.0
  S  S20  1  0.198  0.396  0.847  1.0
  S  S21  1  0.198  0.802  0.847  1.0
[/CIF]
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The material described by K6ZnS4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one S(1) and three equivalent S(2) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(2) atoms. Zn(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to three equivalent K(1), three equivalent K(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a 8-coordinate geometry to three equivalent K(1), four equivalent K(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K6ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.793
_cell_length_b   9.793
_cell_length_c   7.635
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   634.055
_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  0.294  0.147  0.955  1.0
  K  K1  1  0.853  0.706  0.955  1.0
  K  K2  1  0.853  0.147  0.955  1.0
  K  K3  1  0.706  0.853  0.455  1.0
  K  K4  1  0.147  0.294  0.455  1.0
  K  K5  1  0.147  0.853  0.455  1.0
  K  K6  1  0.056  0.528  0.134  1.0
  K  K7  1  0.472  0.944  0.134  1.0
  K  K8  1  0.472  0.528  0.134  1.0
  K  K9  1  0.944  0.472  0.634  1.0
  K  K10  1  0.528  0.056  0.634  1.0
  K  K11  1  0.528  0.472  0.634  1.0
  Zn  Zn12  1  0.667  0.333  0.249  1.0
  Zn  Zn13  1  0.333  0.667  0.749  1.0
  S  S14  1  0.667  0.333  0.933  1.0
  S  S15  1  0.333  0.667  0.433  1.0
  S  S16  1  0.396  0.198  0.347  1.0
  S  S17  1  0.802  0.604  0.347  1.0
  S  S18  1  0.802  0.198  0.347  1.0
  S  S19  1  0.604  0.802  0.847  1.0
  S  S20  1  0.198  0.396  0.847  1.0
  S  S21  1  0.198  0.802  0.847  1.0
[/CIF]
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