The crystal structure described by MgHg3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent Hg(1) and eight equivalent Hg(2) atoms to form MgHg12 cuboctahedra that share corners with four equivalent Mg(1)Hg12 cuboctahedra, corners with eight equivalent Hg(1)Mg4Hg8 cuboctahedra, edges with eight equivalent Mg(1)Hg12 cuboctahedra, edges with sixteen equivalent Hg(2)Mg4Hg8 cuboctahedra, faces with four equivalent Mg(1)Hg12 cuboctahedra, faces with six equivalent Hg(1)Mg4Hg8 cuboctahedra, and faces with eight equivalent Hg(2)Mg4Hg8 cuboctahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Mg(1) and eight equivalent Hg(2) atoms to form distorted HgMg4Hg8 cuboctahedra that share corners with four equivalent Hg(1)Mg4Hg8 cuboctahedra, corners with eight equivalent Mg(1)Hg12 cuboctahedra, edges with eight equivalent Hg(1)Mg4Hg8 cuboctahedra, edges with sixteen equivalent Hg(2)Mg4Hg8 cuboctahedra, faces with four equivalent Hg(1)Mg4Hg8 cuboctahedra, faces with six equivalent Mg(1)Hg12 cuboctahedra, and faces with eight equivalent Hg(2)Mg4Hg8 cuboctahedra. In the second Hg site, Hg(2) is bonded to four equivalent Mg(1), four equivalent Hg(1), and four equivalent Hg(2) atoms to form distorted HgMg4Hg8 cuboctahedra that share corners with twelve equivalent Hg(2)Mg4Hg8 cuboctahedra, edges with eight equivalent Mg(1)Hg12 cuboctahedra, edges with eight equivalent Hg(1)Mg4Hg8 cuboctahedra, edges with eight equivalent Hg(2)Mg4Hg8 cuboctahedra, faces with four equivalent Mg(1)Hg12 cuboctahedra, faces with four equivalent Hg(1)Mg4Hg8 cuboctahedra, and faces with ten equivalent Hg(2)Mg4Hg8 cuboctahedra. is represented by the CIF card [CIF]
data_MgHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.474
_cell_length_b   5.474
_cell_length_c   5.474
_cell_angle_alpha   131.687
_cell_angle_beta   131.687
_cell_angle_gamma   70.723
_symmetry_Int_Tables_number   1
_cell_volume   89.593
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Hg  Hg1  1  0.500  0.500  0.000  1.0
  Hg  Hg2  1  0.750  0.250  0.500  1.0
  Hg  Hg3  1  0.250  0.750  0.500  1.0
[/CIF]
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The crystal structure described by MgHg3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent Hg(1) and eight equivalent Hg(2) atoms to form MgHg12 cuboctahedra that share corners with four equivalent Mg(1)Hg12 cuboctahedra, corners with eight equivalent Hg(1)Mg4Hg8 cuboctahedra, edges with eight equivalent Mg(1)Hg12 cuboctahedra, edges with sixteen equivalent Hg(2)Mg4Hg8 cuboctahedra, faces with four equivalent Mg(1)Hg12 cuboctahedra, faces with six equivalent Hg(1)Mg4Hg8 cuboctahedra, and faces with eight equivalent Hg(2)Mg4Hg8 cuboctahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Mg(1) and eight equivalent Hg(2) atoms to form distorted HgMg4Hg8 cuboctahedra that share corners with four equivalent Hg(1)Mg4Hg8 cuboctahedra, corners with eight equivalent Mg(1)Hg12 cuboctahedra, edges with eight equivalent Hg(1)Mg4Hg8 cuboctahedra, edges with sixteen equivalent Hg(2)Mg4Hg8 cuboctahedra, faces with four equivalent Hg(1)Mg4Hg8 cuboctahedra, faces with six equivalent Mg(1)Hg12 cuboctahedra, and faces with eight equivalent Hg(2)Mg4Hg8 cuboctahedra. In the second Hg site, Hg(2) is bonded to four equivalent Mg(1), four equivalent Hg(1), and four equivalent Hg(2) atoms to form distorted HgMg4Hg8 cuboctahedra that share corners with twelve equivalent Hg(2)Mg4Hg8 cuboctahedra, edges with eight equivalent Mg(1)Hg12 cuboctahedra, edges with eight equivalent Hg(1)Mg4Hg8 cuboctahedra, edges with eight equivalent Hg(2)Mg4Hg8 cuboctahedra, faces with four equivalent Mg(1)Hg12 cuboctahedra, faces with four equivalent Hg(1)Mg4Hg8 cuboctahedra, and faces with ten equivalent Hg(2)Mg4Hg8 cuboctahedra. is represented by the CIF card [CIF]
data_MgHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.474
_cell_length_b   5.474
_cell_length_c   5.474
_cell_angle_alpha   131.687
_cell_angle_beta   131.687
_cell_angle_gamma   70.723
_symmetry_Int_Tables_number   1
_cell_volume   89.593
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Hg  Hg1  1  0.500  0.500  0.000  1.0
  Hg  Hg2  1  0.750  0.250  0.500  1.0
  Hg  Hg3  1  0.250  0.750  0.500  1.0
[/CIF]
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