The structure described by MnHg4S5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. Mn(1) is bonded to four equivalent S(3) atoms to form MnS4 tetrahedra that share corners with four equivalent Mn(1)S4 tetrahedra and corners with eight equivalent Hg(1)S4 tetrahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form HgS4 tetrahedra that share corners with four equivalent Mn(1)S4 tetrahedra, corners with four equivalent Hg(1)S4 tetrahedra, and corners with four equivalent Hg(2)S4 tetrahedra. In the second Hg site, Hg(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing HgS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Hg(2) atoms to form corner-sharing SHg4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Hg(1) and two equivalent Hg(2) atoms to form SHg4 tetrahedra that share corners with four equivalent S(1)Hg4 tetrahedra, corners with four equivalent S(2)Hg4 tetrahedra, and corners with four equivalent S(3)Mn2Hg2 tetrahedra. In the third S site, S(3) is bonded to two equivalent Mn(1) and two equivalent Hg(1) atoms to form SMn2Hg2 tetrahedra that share corners with four equivalent S(2)Hg4 tetrahedra and corners with eight equivalent S(3)Mn2Hg2 tetrahedra. is represented by the CIF file [CIF]
data_MnHg4S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.131
_cell_length_b   15.131
_cell_length_c   15.131
_cell_angle_alpha   164.107
_cell_angle_beta   164.107
_cell_angle_gamma   22.550
_symmetry_Int_Tables_number   1
_cell_volume   259.766
_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
  Mn  Mn0  1  0.500  0.500  0.000  1.0
  Hg  Hg1  1  0.904  0.904  0.000  1.0
  Hg  Hg2  1  0.301  0.301  0.000  1.0
  Hg  Hg3  1  0.699  0.699  0.000  1.0
  Hg  Hg4  1  0.096  0.096  0.000  1.0
  S  S5  1  0.250  0.750  0.500  1.0
  S  S6  1  0.648  0.148  0.500  1.0
  S  S7  1  0.043  0.543  0.500  1.0
  S  S8  1  0.457  0.957  0.500  1.0
  S  S9  1  0.852  0.352  0.500  1.0
[/CIF]
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The structure described by MnHg4S5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. Mn(1) is bonded to four equivalent S(3) atoms to form MnS4 tetrahedra that share corners with four equivalent Mn(1)S4 tetrahedra and corners with eight equivalent Hg(1)S4 tetrahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form HgS4 tetrahedra that share corners with four equivalent Mn(1)S4 tetrahedra, corners with four equivalent Hg(1)S4 tetrahedra, and corners with four equivalent Hg(2)S4 tetrahedra. In the second Hg site, Hg(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing HgS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Hg(2) atoms to form corner-sharing SHg4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Hg(1) and two equivalent Hg(2) atoms to form SHg4 tetrahedra that share corners with four equivalent S(1)Hg4 tetrahedra, corners with four equivalent S(2)Hg4 tetrahedra, and corners with four equivalent S(3)Mn2Hg2 tetrahedra. In the third S site, S(3) is bonded to two equivalent Mn(1) and two equivalent Hg(1) atoms to form SMn2Hg2 tetrahedra that share corners with four equivalent S(2)Hg4 tetrahedra and corners with eight equivalent S(3)Mn2Hg2 tetrahedra. is represented by the CIF file [CIF]
data_MnHg4S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.131
_cell_length_b   15.131
_cell_length_c   15.131
_cell_angle_alpha   164.107
_cell_angle_beta   164.107
_cell_angle_gamma   22.550
_symmetry_Int_Tables_number   1
_cell_volume   259.766
_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
  Mn  Mn0  1  0.500  0.500  0.000  1.0
  Hg  Hg1  1  0.904  0.904  0.000  1.0
  Hg  Hg2  1  0.301  0.301  0.000  1.0
  Hg  Hg3  1  0.699  0.699  0.000  1.0
  Hg  Hg4  1  0.096  0.096  0.000  1.0
  S  S5  1  0.250  0.750  0.500  1.0
  S  S6  1  0.648  0.148  0.500  1.0
  S  S7  1  0.043  0.543  0.500  1.0
  S  S8  1  0.457  0.957  0.500  1.0
  S  S9  1  0.852  0.352  0.500  1.0
[/CIF]
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