The material described by Na6ZnS4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted NaS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with eight equivalent Na(1)S4 tetrahedra, and  an edgeedge with one Zn(1)S4 tetrahedra. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one S(2) and four equivalent S(1) atoms. Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with six equivalent Na(1)S4 tetrahedra and edges with three equivalent Na(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to three equivalent Na(1), four equivalent Na(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one Zn(1) atom. is represented by the CIF file [CIF]
data_Na6ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.874
_cell_length_b   8.874
_cell_length_c   6.861
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   467.857
_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
  Na  Na0  1  0.148  0.852  0.538  1.0
  Na  Na1  1  0.296  0.148  0.038  1.0
  Na  Na2  1  0.852  0.704  0.038  1.0
  Na  Na3  1  0.148  0.296  0.538  1.0
  Na  Na4  1  0.704  0.852  0.538  1.0
  Na  Na5  1  0.852  0.148  0.038  1.0
  Na  Na6  1  0.530  0.470  0.366  1.0
  Na  Na7  1  0.061  0.530  0.866  1.0
  Na  Na8  1  0.470  0.939  0.866  1.0
  Na  Na9  1  0.530  0.061  0.366  1.0
  Na  Na10  1  0.939  0.470  0.366  1.0
  Na  Na11  1  0.470  0.530  0.866  1.0
  Zn  Zn12  1  0.667  0.333  0.749  1.0
  Zn  Zn13  1  0.333  0.667  0.249  1.0
  S  S14  1  0.812  0.188  0.642  1.0
  S  S15  1  0.625  0.812  0.142  1.0
  S  S16  1  0.333  0.667  0.594  1.0
  S  S17  1  0.667  0.333  0.094  1.0
  S  S18  1  0.188  0.812  0.142  1.0
  S  S19  1  0.375  0.188  0.642  1.0
  S  S20  1  0.812  0.625  0.642  1.0
  S  S21  1  0.188  0.375  0.142  1.0
[/CIF]
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The material described by Na6ZnS4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted NaS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with eight equivalent Na(1)S4 tetrahedra, and  an edgeedge with one Zn(1)S4 tetrahedra. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one S(2) and four equivalent S(1) atoms. Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with six equivalent Na(1)S4 tetrahedra and edges with three equivalent Na(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to three equivalent Na(1), four equivalent Na(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one Zn(1) atom. is represented by the CIF file [CIF]
data_Na6ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.874
_cell_length_b   8.874
_cell_length_c   6.861
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   467.857
_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
  Na  Na0  1  0.148  0.852  0.538  1.0
  Na  Na1  1  0.296  0.148  0.038  1.0
  Na  Na2  1  0.852  0.704  0.038  1.0
  Na  Na3  1  0.148  0.296  0.538  1.0
  Na  Na4  1  0.704  0.852  0.538  1.0
  Na  Na5  1  0.852  0.148  0.038  1.0
  Na  Na6  1  0.530  0.470  0.366  1.0
  Na  Na7  1  0.061  0.530  0.866  1.0
  Na  Na8  1  0.470  0.939  0.866  1.0
  Na  Na9  1  0.530  0.061  0.366  1.0
  Na  Na10  1  0.939  0.470  0.366  1.0
  Na  Na11  1  0.470  0.530  0.866  1.0
  Zn  Zn12  1  0.667  0.333  0.749  1.0
  Zn  Zn13  1  0.333  0.667  0.249  1.0
  S  S14  1  0.812  0.188  0.642  1.0
  S  S15  1  0.625  0.812  0.142  1.0
  S  S16  1  0.333  0.667  0.594  1.0
  S  S17  1  0.667  0.333  0.094  1.0
  S  S18  1  0.188  0.812  0.142  1.0
  S  S19  1  0.375  0.188  0.642  1.0
  S  S20  1  0.812  0.625  0.642  1.0
  S  S21  1  0.188  0.375  0.142  1.0
[/CIF]
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