The material described by Hg3Bi is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to eight Hg(1,1) and four equivalent Bi(1) atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hg12 cuboctahedra; corners with fourteen Hg(1,1)Hg8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hg12 cuboctahedra; edges with twelve Hg(1,1)Hg8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hg12 cuboctahedra; and faces with sixteen Hg(1,1)Hg8Bi4 cuboctahedra. In the second Hg site, Hg(1) is bonded to eight equivalent Hg(1) and four equivalent Bi(1) atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hg12 cuboctahedra; corners with fourteen Hg(1,1)Hg8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hg12 cuboctahedra; edges with twelve equivalent Hg(1)Hg8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hg12 cuboctahedra; and faces with sixteen Hg(1,1)Hg8Bi4 cuboctahedra. Bi(1) is bonded to twelve Hg(1,1) atoms to form BiHg12 cuboctahedra that share corners with six equivalent Bi(1)Hg12 cuboctahedra; corners with twelve Hg(1,1)Hg8Bi4 cuboctahedra; edges with eighteen Hg(1,1)Hg8Bi4 cuboctahedra; faces with eight equivalent Bi(1)Hg12 cuboctahedra; and faces with twelve Hg(1,1)Hg8Bi4 cuboctahedra. is represented by the CIF file [CIF]
data_Hg3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.742
_cell_length_b   6.742
_cell_length_c   5.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   217.248
_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
  Hg  Hg0  1  0.165  0.331  0.250  1.0
  Hg  Hg1  1  0.669  0.835  0.250  1.0
  Hg  Hg2  1  0.165  0.835  0.250  1.0
  Hg  Hg3  1  0.835  0.669  0.750  1.0
  Hg  Hg4  1  0.331  0.165  0.750  1.0
  Hg  Hg5  1  0.835  0.165  0.750  1.0
  Bi  Bi6  1  0.333  0.667  0.750  1.0
  Bi  Bi7  1  0.667  0.333  0.250  1.0
[/CIF]
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The material described by Hg3Bi is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to eight Hg(1,1) and four equivalent Bi(1) atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hg12 cuboctahedra; corners with fourteen Hg(1,1)Hg8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hg12 cuboctahedra; edges with twelve Hg(1,1)Hg8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hg12 cuboctahedra; and faces with sixteen Hg(1,1)Hg8Bi4 cuboctahedra. In the second Hg site, Hg(1) is bonded to eight equivalent Hg(1) and four equivalent Bi(1) atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hg12 cuboctahedra; corners with fourteen Hg(1,1)Hg8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hg12 cuboctahedra; edges with twelve equivalent Hg(1)Hg8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hg12 cuboctahedra; and faces with sixteen Hg(1,1)Hg8Bi4 cuboctahedra. Bi(1) is bonded to twelve Hg(1,1) atoms to form BiHg12 cuboctahedra that share corners with six equivalent Bi(1)Hg12 cuboctahedra; corners with twelve Hg(1,1)Hg8Bi4 cuboctahedra; edges with eighteen Hg(1,1)Hg8Bi4 cuboctahedra; faces with eight equivalent Bi(1)Hg12 cuboctahedra; and faces with twelve Hg(1,1)Hg8Bi4 cuboctahedra. is represented by the CIF file [CIF]
data_Hg3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.742
_cell_length_b   6.742
_cell_length_c   5.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   217.248
_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
  Hg  Hg0  1  0.165  0.331  0.250  1.0
  Hg  Hg1  1  0.669  0.835  0.250  1.0
  Hg  Hg2  1  0.165  0.835  0.250  1.0
  Hg  Hg3  1  0.835  0.669  0.750  1.0
  Hg  Hg4  1  0.331  0.165  0.750  1.0
  Hg  Hg5  1  0.835  0.165  0.750  1.0
  Bi  Bi6  1  0.333  0.667  0.750  1.0
  Bi  Bi7  1  0.667  0.333  0.250  1.0
[/CIF]
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