The material structure described by Zn6Sb5 crystallizes in the trigonal R-3c space group. Zn(1) is bonded in a 8-coordinate geometry to three equivalent Zn(1), two equivalent Sb(2), and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to six equivalent Zn(1) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent Zn(1) and two equivalent Sb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn6Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.140
_cell_length_b   8.140
_cell_length_c   8.140
_cell_angle_alpha   95.398
_cell_angle_beta   95.398
_cell_angle_gamma   95.398
_symmetry_Int_Tables_number   1
_cell_volume   531.752
_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
  Zn  Zn0  1  0.627  0.618  0.999  1.0
  Zn  Zn1  1  0.118  0.127  0.499  1.0
  Zn  Zn2  1  0.882  0.873  0.501  1.0
  Zn  Zn3  1  0.873  0.501  0.882  1.0
  Zn  Zn4  1  0.001  0.373  0.382  1.0
  Zn  Zn5  1  0.499  0.118  0.127  1.0
  Zn  Zn6  1  0.618  0.999  0.627  1.0
  Zn  Zn7  1  0.999  0.627  0.618  1.0
  Zn  Zn8  1  0.501  0.882  0.873  1.0
  Zn  Zn9  1  0.382  0.001  0.373  1.0
  Zn  Zn10  1  0.373  0.382  0.001  1.0
  Zn  Zn11  1  0.127  0.499  0.118  1.0
  Sb  Sb12  1  0.624  0.250  0.876  1.0
  Sb  Sb13  1  0.876  0.624  0.250  1.0
  Sb  Sb14  1  0.374  0.374  0.374  1.0
  Sb  Sb15  1  0.126  0.126  0.126  1.0
  Sb  Sb16  1  0.376  0.750  0.124  1.0
  Sb  Sb17  1  0.874  0.874  0.874  1.0
  Sb  Sb18  1  0.750  0.124  0.376  1.0
  Sb  Sb19  1  0.626  0.626  0.626  1.0
  Sb  Sb20  1  0.250  0.876  0.624  1.0
  Sb  Sb21  1  0.124  0.376  0.750  1.0
[/CIF]
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The material structure described by Zn6Sb5 crystallizes in the trigonal R-3c space group. Zn(1) is bonded in a 8-coordinate geometry to three equivalent Zn(1), two equivalent Sb(2), and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to six equivalent Zn(1) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent Zn(1) and two equivalent Sb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn6Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.140
_cell_length_b   8.140
_cell_length_c   8.140
_cell_angle_alpha   95.398
_cell_angle_beta   95.398
_cell_angle_gamma   95.398
_symmetry_Int_Tables_number   1
_cell_volume   531.752
_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
  Zn  Zn0  1  0.627  0.618  0.999  1.0
  Zn  Zn1  1  0.118  0.127  0.499  1.0
  Zn  Zn2  1  0.882  0.873  0.501  1.0
  Zn  Zn3  1  0.873  0.501  0.882  1.0
  Zn  Zn4  1  0.001  0.373  0.382  1.0
  Zn  Zn5  1  0.499  0.118  0.127  1.0
  Zn  Zn6  1  0.618  0.999  0.627  1.0
  Zn  Zn7  1  0.999  0.627  0.618  1.0
  Zn  Zn8  1  0.501  0.882  0.873  1.0
  Zn  Zn9  1  0.382  0.001  0.373  1.0
  Zn  Zn10  1  0.373  0.382  0.001  1.0
  Zn  Zn11  1  0.127  0.499  0.118  1.0
  Sb  Sb12  1  0.624  0.250  0.876  1.0
  Sb  Sb13  1  0.876  0.624  0.250  1.0
  Sb  Sb14  1  0.374  0.374  0.374  1.0
  Sb  Sb15  1  0.126  0.126  0.126  1.0
  Sb  Sb16  1  0.376  0.750  0.124  1.0
  Sb  Sb17  1  0.874  0.874  0.874  1.0
  Sb  Sb18  1  0.750  0.124  0.376  1.0
  Sb  Sb19  1  0.626  0.626  0.626  1.0
  Sb  Sb20  1  0.250  0.876  0.624  1.0
  Sb  Sb21  1  0.124  0.376  0.750  1.0
[/CIF]
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