The material described by Ag3Hg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to eight Ag(1,1,1) and four equivalent Hg(1) atoms to form AgAg8Hg4 cuboctahedra that share corners with four equivalent Hg(1)Ag12 cuboctahedra; corners with fourteen Ag(1,1)Ag8Hg4 cuboctahedra; edges with six equivalent Hg(1)Ag12 cuboctahedra; edges with twelve Ag(1,1,1)Ag8Hg4 cuboctahedra; faces with four equivalent Hg(1)Ag12 cuboctahedra; and faces with sixteen Ag(1,1,1)Ag8Hg4 cuboctahedra. In the second Ag site, Ag(1) is bonded to eight equivalent Ag(1) and four equivalent Hg(1) atoms to form AgAg8Hg4 cuboctahedra that share corners with four equivalent Hg(1)Ag12 cuboctahedra; corners with fourteen Ag(1,1)Ag8Hg4 cuboctahedra; edges with six equivalent Hg(1)Ag12 cuboctahedra; edges with twelve equivalent Ag(1)Ag8Hg4 cuboctahedra; faces with four equivalent Hg(1)Ag12 cuboctahedra; and faces with sixteen Ag(1,1,1)Ag8Hg4 cuboctahedra. In the third Ag site, Ag(1) is bonded to eight equivalent Ag(1) and four equivalent Hg(1) atoms to form AgAg8Hg4 cuboctahedra that share corners with four equivalent Hg(1)Ag12 cuboctahedra; corners with fourteen Ag(1,1)Ag8Hg4 cuboctahedra; edges with six equivalent Hg(1)Ag12 cuboctahedra; edges with twelve equivalent Ag(1)Ag8Hg4 cuboctahedra; faces with four equivalent Hg(1)Ag12 cuboctahedra; and faces with sixteen Ag(1,1,1)Ag8Hg4 cuboctahedra. Hg(1) is bonded to twelve Ag(1,1,1) atoms to form HgAg12 cuboctahedra that share corners with six equivalent Hg(1)Ag12 cuboctahedra; corners with twelve Ag(1,1)Ag8Hg4 cuboctahedra; edges with eighteen Ag(1,1,1)Ag8Hg4 cuboctahedra; faces with eight equivalent Hg(1)Ag12 cuboctahedra; and faces with twelve Ag(1,1,1)Ag8Hg4 cuboctahedra. is represented by the CIF card [CIF]
data_Ag3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.903
_cell_length_b   5.903
_cell_length_c   4.867
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   146.855
_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
  Ag  Ag0  1  0.164  0.329  0.250  1.0
  Ag  Ag1  1  0.671  0.836  0.250  1.0
  Ag  Ag2  1  0.164  0.836  0.250  1.0
  Ag  Ag3  1  0.836  0.671  0.750  1.0
  Ag  Ag4  1  0.329  0.164  0.750  1.0
  Ag  Ag5  1  0.836  0.164  0.750  1.0
  Hg  Hg6  1  0.333  0.667  0.750  1.0
  Hg  Hg7  1  0.667  0.333  0.250  1.0
[/CIF]
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The material described by Ag3Hg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to eight Ag(1,1,1) and four equivalent Hg(1) atoms to form AgAg8Hg4 cuboctahedra that share corners with four equivalent Hg(1)Ag12 cuboctahedra; corners with fourteen Ag(1,1)Ag8Hg4 cuboctahedra; edges with six equivalent Hg(1)Ag12 cuboctahedra; edges with twelve Ag(1,1,1)Ag8Hg4 cuboctahedra; faces with four equivalent Hg(1)Ag12 cuboctahedra; and faces with sixteen Ag(1,1,1)Ag8Hg4 cuboctahedra. In the second Ag site, Ag(1) is bonded to eight equivalent Ag(1) and four equivalent Hg(1) atoms to form AgAg8Hg4 cuboctahedra that share corners with four equivalent Hg(1)Ag12 cuboctahedra; corners with fourteen Ag(1,1)Ag8Hg4 cuboctahedra; edges with six equivalent Hg(1)Ag12 cuboctahedra; edges with twelve equivalent Ag(1)Ag8Hg4 cuboctahedra; faces with four equivalent Hg(1)Ag12 cuboctahedra; and faces with sixteen Ag(1,1,1)Ag8Hg4 cuboctahedra. In the third Ag site, Ag(1) is bonded to eight equivalent Ag(1) and four equivalent Hg(1) atoms to form AgAg8Hg4 cuboctahedra that share corners with four equivalent Hg(1)Ag12 cuboctahedra; corners with fourteen Ag(1,1)Ag8Hg4 cuboctahedra; edges with six equivalent Hg(1)Ag12 cuboctahedra; edges with twelve equivalent Ag(1)Ag8Hg4 cuboctahedra; faces with four equivalent Hg(1)Ag12 cuboctahedra; and faces with sixteen Ag(1,1,1)Ag8Hg4 cuboctahedra. Hg(1) is bonded to twelve Ag(1,1,1) atoms to form HgAg12 cuboctahedra that share corners with six equivalent Hg(1)Ag12 cuboctahedra; corners with twelve Ag(1,1)Ag8Hg4 cuboctahedra; edges with eighteen Ag(1,1,1)Ag8Hg4 cuboctahedra; faces with eight equivalent Hg(1)Ag12 cuboctahedra; and faces with twelve Ag(1,1,1)Ag8Hg4 cuboctahedra. is represented by the CIF card [CIF]
data_Ag3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.903
_cell_length_b   5.903
_cell_length_c   4.867
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   146.855
_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
  Ag  Ag0  1  0.164  0.329  0.250  1.0
  Ag  Ag1  1  0.671  0.836  0.250  1.0
  Ag  Ag2  1  0.164  0.836  0.250  1.0
  Ag  Ag3  1  0.836  0.671  0.750  1.0
  Ag  Ag4  1  0.329  0.164  0.750  1.0
  Ag  Ag5  1  0.836  0.164  0.750  1.0
  Hg  Hg6  1  0.333  0.667  0.750  1.0
  Hg  Hg7  1  0.667  0.333  0.250  1.0
[/CIF]
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