The material structure described by Hg4ZnTe5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one Te(1) and three equivalent Te(5) atoms to form HgTe4 tetrahedra that share corners with three equivalent Hg(2)Te4 tetrahedra, corners with three equivalent Zn(1)Te4 tetrahedra, and corners with six equivalent Hg(1)Te4 tetrahedra. In the second Hg site, Hg(2) is bonded to one Te(2) and three equivalent Te(1) atoms to form corner-sharing HgTe4 tetrahedra. In the third Hg site, Hg(3) is bonded to one Te(3) and three equivalent Te(2) atoms to form corner-sharing HgTe4 tetrahedra. In the fourth Hg site, Hg(4) is bonded to one Te(4) and three equivalent Te(3) atoms to form HgTe4 tetrahedra that share corners with three equivalent Hg(3)Te4 tetrahedra, corners with three equivalent Zn(1)Te4 tetrahedra, and corners with six equivalent Hg(4)Te4 tetrahedra. Zn(1) is bonded to one Te(5) and three equivalent Te(4) atoms to form ZnTe4 tetrahedra that share corners with three equivalent Hg(1)Te4 tetrahedra, corners with three equivalent Hg(4)Te4 tetrahedra, and corners with six equivalent Zn(1)Te4 tetrahedra. There are five inequivalent Te sites. In the first Te site, Te(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form TeHg4 tetrahedra that share corners with three equivalent Te(2)Hg4 tetrahedra, corners with three equivalent Te(5)ZnHg3 tetrahedra, and corners with six equivalent Te(1)Hg4 tetrahedra. In the second Te site, Te(2) is bonded to one Hg(2) and three equivalent Hg(3) atoms to form corner-sharing TeHg4 tetrahedra. In the third Te site, Te(3) is bonded to one Hg(3) and three equivalent Hg(4) atoms to form TeHg4 tetrahedra that share corners with three equivalent Te(2)Hg4 tetrahedra, corners with three equivalent Te(4)Zn3Hg tetrahedra, and corners with six equivalent Te(3)Hg4 tetrahedra. In the fourth Te site, Te(4) is bonded to one Hg(4) and three equivalent Zn(1) atoms to form TeZn3Hg tetrahedra that share corners with three equivalent Te(3)Hg4 tetrahedra, corners with three equivalent Te(5)ZnHg3 tetrahedra, and corners with six equivalent Te(4)Zn3Hg tetrahedra. In the fifth Te site, Te(5) is bonded to three equivalent Hg(1) and one Zn(1) atom to form TeZnHg3 tetrahedra that share corners with three equivalent Te(1)Hg4 tetrahedra, corners with three equivalent Te(4)Zn3Hg tetrahedra, and corners with six equivalent Te(5)ZnHg3 tetrahedra. is represented by the CIF card [CIF]
data_ZnHg4Te5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.171
_cell_length_b   19.171
_cell_length_c   19.171
_cell_angle_alpha   13.955
_cell_angle_beta   13.955
_cell_angle_gamma   13.955
_symmetry_Int_Tables_number   1
_cell_volume   356.595
_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
  Zn  Zn0  1  0.600  0.600  0.600  1.0
  Hg  Hg1  1  0.999  0.999  0.999  1.0
  Hg  Hg2  1  0.400  0.400  0.400  1.0
  Hg  Hg3  1  0.800  0.800  0.800  1.0
  Hg  Hg4  1  0.202  0.202  0.202  1.0
  Te  Te5  1  0.049  0.049  0.049  1.0
  Te  Te6  1  0.450  0.450  0.450  1.0
  Te  Te7  1  0.851  0.851  0.851  1.0
  Te  Te8  1  0.253  0.253  0.253  1.0
  Te  Te9  1  0.647  0.647  0.647  1.0
[/CIF]
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The material structure described by Hg4ZnTe5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one Te(1) and three equivalent Te(5) atoms to form HgTe4 tetrahedra that share corners with three equivalent Hg(2)Te4 tetrahedra, corners with three equivalent Zn(1)Te4 tetrahedra, and corners with six equivalent Hg(1)Te4 tetrahedra. In the second Hg site, Hg(2) is bonded to one Te(2) and three equivalent Te(1) atoms to form corner-sharing HgTe4 tetrahedra. In the third Hg site, Hg(3) is bonded to one Te(3) and three equivalent Te(2) atoms to form corner-sharing HgTe4 tetrahedra. In the fourth Hg site, Hg(4) is bonded to one Te(4) and three equivalent Te(3) atoms to form HgTe4 tetrahedra that share corners with three equivalent Hg(3)Te4 tetrahedra, corners with three equivalent Zn(1)Te4 tetrahedra, and corners with six equivalent Hg(4)Te4 tetrahedra. Zn(1) is bonded to one Te(5) and three equivalent Te(4) atoms to form ZnTe4 tetrahedra that share corners with three equivalent Hg(1)Te4 tetrahedra, corners with three equivalent Hg(4)Te4 tetrahedra, and corners with six equivalent Zn(1)Te4 tetrahedra. There are five inequivalent Te sites. In the first Te site, Te(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form TeHg4 tetrahedra that share corners with three equivalent Te(2)Hg4 tetrahedra, corners with three equivalent Te(5)ZnHg3 tetrahedra, and corners with six equivalent Te(1)Hg4 tetrahedra. In the second Te site, Te(2) is bonded to one Hg(2) and three equivalent Hg(3) atoms to form corner-sharing TeHg4 tetrahedra. In the third Te site, Te(3) is bonded to one Hg(3) and three equivalent Hg(4) atoms to form TeHg4 tetrahedra that share corners with three equivalent Te(2)Hg4 tetrahedra, corners with three equivalent Te(4)Zn3Hg tetrahedra, and corners with six equivalent Te(3)Hg4 tetrahedra. In the fourth Te site, Te(4) is bonded to one Hg(4) and three equivalent Zn(1) atoms to form TeZn3Hg tetrahedra that share corners with three equivalent Te(3)Hg4 tetrahedra, corners with three equivalent Te(5)ZnHg3 tetrahedra, and corners with six equivalent Te(4)Zn3Hg tetrahedra. In the fifth Te site, Te(5) is bonded to three equivalent Hg(1) and one Zn(1) atom to form TeZnHg3 tetrahedra that share corners with three equivalent Te(1)Hg4 tetrahedra, corners with three equivalent Te(4)Zn3Hg tetrahedra, and corners with six equivalent Te(5)ZnHg3 tetrahedra. is represented by the CIF card [CIF]
data_ZnHg4Te5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.171
_cell_length_b   19.171
_cell_length_c   19.171
_cell_angle_alpha   13.955
_cell_angle_beta   13.955
_cell_angle_gamma   13.955
_symmetry_Int_Tables_number   1
_cell_volume   356.595
_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
  Zn  Zn0  1  0.600  0.600  0.600  1.0
  Hg  Hg1  1  0.999  0.999  0.999  1.0
  Hg  Hg2  1  0.400  0.400  0.400  1.0
  Hg  Hg3  1  0.800  0.800  0.800  1.0
  Hg  Hg4  1  0.202  0.202  0.202  1.0
  Te  Te5  1  0.049  0.049  0.049  1.0
  Te  Te6  1  0.450  0.450  0.450  1.0
  Te  Te7  1  0.851  0.851  0.851  1.0
  Te  Te8  1  0.253  0.253  0.253  1.0
  Te  Te9  1  0.647  0.647  0.647  1.0
[/CIF]
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