The material described by MnZn4S5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(1), one S(7), and two equivalent S(2) atoms to form MnS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Mn(2)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(6)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. In the second Mn site, Mn(2) is bonded to one S(2), one S(8), and two equivalent S(3) atoms to form MnS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Mn(2)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent Zn(7)S4 tetrahedra, and corners with four equivalent Zn(3)S4 tetrahedra. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(1), one S(7), and two equivalent S(6) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent Zn(5)S4 tetrahedra, and corners with four equivalent Zn(6)S4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(2), one S(8), and two equivalent S(7) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mn(2)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, and corners with four equivalent Mn(1)S4 tetrahedra. In the third Zn site, Zn(3) is bonded to one S(3), one S(9), and two equivalent S(8) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with two equivalent Zn(4)S4 tetrahedra, corners with two equivalent Zn(7)S4 tetrahedra, and corners with four equivalent Mn(2)S4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one S(10), one S(4), and two equivalent S(9) atoms to form corner-sharing ZnS4 tetrahedra. In the fifth Zn site, Zn(5) is bonded to one S(5), one S(6), and two equivalent S(10) atoms to form corner-sharing ZnS4 tetrahedra. In the sixth Zn site, Zn(6) is bonded to one S(5), one S(6), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Zn(5)S4 tetrahedra, corners with two equivalent Zn(6)S4 tetrahedra, corners with two equivalent Zn(8)S4 tetrahedra, and corners with four equivalent Zn(1)S4 tetrahedra. In the seventh Zn site, Zn(7) is bonded to one S(3), one S(9), and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mn(2)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with two equivalent Zn(7)S4 tetrahedra, corners with two equivalent Zn(8)S4 tetrahedra, and corners with four equivalent Zn(4)S4 tetrahedra. In the eighth Zn site, Zn(8) is bonded to one S(10), one S(4), and two equivalent S(5) atoms to form corner-sharing ZnS4 tetrahedra. There are ten inequivalent S sites. In the first S site, S(1) is bonded to one Mn(1), one Zn(1), and two equivalent Zn(6) atoms to form SMnZn3 tetrahedra that share corners with two equivalent S(2)Mn3Zn tetrahedra, corners with two equivalent S(1)MnZn3 tetrahedra, corners with two equivalent S(7)MnZn3 tetrahedra, corners with two equivalent S(5)Zn4 tetrahedra, and corners with four equivalent S(6)Zn4 tetrahedra. In the second S site, S(2) is bonded to one Mn(2), two equivalent Mn(1), and one Zn(2) atom to form SMn3Zn tetrahedra that share corners with two equivalent S(3)Mn2Zn2 tetrahedra, corners with two equivalent S(2)Mn3Zn tetrahedra, corners with two equivalent S(1)MnZn3 tetrahedra, corners with two equivalent S(8)MnZn3 tetrahedra, and corners with four equivalent S(7)MnZn3 tetrahedra. In the third S site, S(3) is bonded to two equivalent Mn(2), one Zn(3), and one Zn(7) atom to form SMn2Zn2 tetrahedra that share corners with two equivalent S(3)Mn2Zn2 tetrahedra, corners with two equivalent S(2)Mn3Zn tetrahedra, corners with two equivalent S(4)Zn4 tetrahedra, corners with two equivalent S(9)Zn4 tetrahedra, and corners with four equivalent S(8)MnZn3 tetrahedra. In the fourth S site, S(4) is bonded to one Zn(4), one Zn(8), and two equivalent Zn(7) atoms to form SZn4 tetrahedra that share corners with two equivalent S(3)Mn2Zn2 tetrahedra, corners with two equivalent S(10)Zn4 tetrahedra, corners with two equivalent S(4)Zn4 tetrahedra, corners with two equivalent S(5)Zn4 tetrahedra, and corners with four equivalent S(9)Zn4 tetrahedra. In the fifth S site, S(5) is bonded to one Zn(5), one Zn(6), and two equivalent Zn(8) atoms to form SZn4 tetrahedra that share corners with two equivalent S(1)MnZn3 tetrahedra, corners with two equivalent S(4)Zn4 tetrahedra, corners with two equivalent S(5)Zn4 tetrahedra, corners with two equivalent S(6)Zn4 tetrahedra, and corners with four equivalent S(10)Zn4 tetrahedra. In the sixth S site, S(6) is bonded to one Zn(5), one Zn(6), and two equivalent Zn(1) atoms to form SZn4 tetrahedra that share corners with two equivalent S(7)MnZn3 tetrahedra, corners with two equivalent S(10)Zn4 tetrahedra, corners with two equivalent S(5)Zn4 tetrahedra, corners with two equivalent S(6)Zn4 tetrahedra, and corners with four equivalent S(1)MnZn3 tetrahedra. In the seventh S site, S(7) is bonded to one Mn(1), one Zn(1), and two equivalent Zn(2) atoms to form SMnZn3 tetrahedra that share corners with two equivalent S(1)MnZn3 tetrahedra, corners with two equivalent S(7)MnZn3 tetrahedra, corners with two equivalent S(8)MnZn3 tetrahedra, corners with two equivalent S(6)Zn4 tetrahedra, and corners with four equivalent S(2)Mn3Zn tetrahedra. In the eighth S site, S(8) is bonded to one Mn(2), one Zn(2), and two equivalent Zn(3) atoms to form SMnZn3 tetrahedra that share corners with two equivalent S(2)Mn3Zn tetrahedra, corners with two equivalent S(7)MnZn3 tetrahedra, corners with two equivalent S(8)MnZn3 tetrahedra, corners with two equivalent S(9)Zn4 tetrahedra, and corners with four equivalent S(3)Mn2Zn2 tetrahedra. In the ninth S site, S(9) is bonded to one Zn(3), one Zn(7), and two equivalent Zn(4) atoms to form SZn4 tetrahedra that share corners with two equivalent S(3)Mn2Zn2 tetrahedra, corners with two equivalent S(8)MnZn3 tetrahedra, corners with two equivalent S(10)Zn4 tetrahedra, corners with two equivalent S(9)Zn4 tetrahedra, and corners with four equivalent S(4)Zn4 tetrahedra. In the tenth S site, S(10) is bonded to one Zn(4), one Zn(8), and two equivalent Zn(5) atoms to form corner-sharing SZn4 tetrahedra. is represented by the CIF file [CIF]
data_MnZn4S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.894
_cell_length_b   16.894
_cell_length_c   6.349
_cell_angle_alpha   89.962
_cell_angle_beta   89.962
_cell_angle_gamma   13.175
_symmetry_Int_Tables_number   1
_cell_volume   413.003
_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
  Mn  Mn0  1  0.867  0.867  0.001  1.0
  Mn  Mn1  1  0.266  0.266  0.001  1.0
  Zn  Zn2  1  0.934  0.934  0.500  1.0
  Zn  Zn3  1  0.333  0.333  0.499  1.0
  Zn  Zn4  1  0.733  0.733  0.500  1.0
  Zn  Zn5  1  0.133  0.133  0.500  1.0
  Zn  Zn6  1  0.533  0.533  0.500  1.0
  Zn  Zn7  1  0.467  0.467  1.000  1.0
  Zn  Zn8  1  0.666  0.666  0.999  1.0
  Zn  Zn9  1  0.067  0.067  0.999  1.0
  S  S10  1  0.935  0.935  0.873  1.0
  S  S11  1  0.333  0.333  0.868  1.0
  S  S12  1  0.732  0.732  0.871  1.0
  S  S13  1  0.133  0.133  0.874  1.0
  S  S14  1  0.533  0.533  0.874  1.0
  S  S15  1  0.467  0.467  0.374  1.0
  S  S16  1  0.867  0.867  0.379  1.0
  S  S17  1  0.267  0.267  0.379  1.0
  S  S18  1  0.667  0.667  0.374  1.0
  S  S19  1  0.067  0.067  0.374  1.0
[/CIF]
.
The material described by MnZn4S5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(1), one S(7), and two equivalent S(2) atoms to form MnS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Mn(2)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(6)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. In the second Mn site, Mn(2) is bonded to one S(2), one S(8), and two equivalent S(3) atoms to form MnS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Mn(2)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent Zn(7)S4 tetrahedra, and corners with four equivalent Zn(3)S4 tetrahedra. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(1), one S(7), and two equivalent S(6) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent Zn(5)S4 tetrahedra, and corners with four equivalent Zn(6)S4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(2), one S(8), and two equivalent S(7) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mn(2)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, and corners with four equivalent Mn(1)S4 tetrahedra. In the third Zn site, Zn(3) is bonded to one S(3), one S(9), and two equivalent S(8) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with two equivalent Zn(4)S4 tetrahedra, corners with two equivalent Zn(7)S4 tetrahedra, and corners with four equivalent Mn(2)S4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one S(10), one S(4), and two equivalent S(9) atoms to form corner-sharing ZnS4 tetrahedra. In the fifth Zn site, Zn(5) is bonded to one S(5), one S(6), and two equivalent S(10) atoms to form corner-sharing ZnS4 tetrahedra. In the sixth Zn site, Zn(6) is bonded to one S(5), one S(6), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Zn(5)S4 tetrahedra, corners with two equivalent Zn(6)S4 tetrahedra, corners with two equivalent Zn(8)S4 tetrahedra, and corners with four equivalent Zn(1)S4 tetrahedra. In the seventh Zn site, Zn(7) is bonded to one S(3), one S(9), and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mn(2)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with two equivalent Zn(7)S4 tetrahedra, corners with two equivalent Zn(8)S4 tetrahedra, and corners with four equivalent Zn(4)S4 tetrahedra. In the eighth Zn site, Zn(8) is bonded to one S(10), one S(4), and two equivalent S(5) atoms to form corner-sharing ZnS4 tetrahedra. There are ten inequivalent S sites. In the first S site, S(1) is bonded to one Mn(1), one Zn(1), and two equivalent Zn(6) atoms to form SMnZn3 tetrahedra that share corners with two equivalent S(2)Mn3Zn tetrahedra, corners with two equivalent S(1)MnZn3 tetrahedra, corners with two equivalent S(7)MnZn3 tetrahedra, corners with two equivalent S(5)Zn4 tetrahedra, and corners with four equivalent S(6)Zn4 tetrahedra. In the second S site, S(2) is bonded to one Mn(2), two equivalent Mn(1), and one Zn(2) atom to form SMn3Zn tetrahedra that share corners with two equivalent S(3)Mn2Zn2 tetrahedra, corners with two equivalent S(2)Mn3Zn tetrahedra, corners with two equivalent S(1)MnZn3 tetrahedra, corners with two equivalent S(8)MnZn3 tetrahedra, and corners with four equivalent S(7)MnZn3 tetrahedra. In the third S site, S(3) is bonded to two equivalent Mn(2), one Zn(3), and one Zn(7) atom to form SMn2Zn2 tetrahedra that share corners with two equivalent S(3)Mn2Zn2 tetrahedra, corners with two equivalent S(2)Mn3Zn tetrahedra, corners with two equivalent S(4)Zn4 tetrahedra, corners with two equivalent S(9)Zn4 tetrahedra, and corners with four equivalent S(8)MnZn3 tetrahedra. In the fourth S site, S(4) is bonded to one Zn(4), one Zn(8), and two equivalent Zn(7) atoms to form SZn4 tetrahedra that share corners with two equivalent S(3)Mn2Zn2 tetrahedra, corners with two equivalent S(10)Zn4 tetrahedra, corners with two equivalent S(4)Zn4 tetrahedra, corners with two equivalent S(5)Zn4 tetrahedra, and corners with four equivalent S(9)Zn4 tetrahedra. In the fifth S site, S(5) is bonded to one Zn(5), one Zn(6), and two equivalent Zn(8) atoms to form SZn4 tetrahedra that share corners with two equivalent S(1)MnZn3 tetrahedra, corners with two equivalent S(4)Zn4 tetrahedra, corners with two equivalent S(5)Zn4 tetrahedra, corners with two equivalent S(6)Zn4 tetrahedra, and corners with four equivalent S(10)Zn4 tetrahedra. In the sixth S site, S(6) is bonded to one Zn(5), one Zn(6), and two equivalent Zn(1) atoms to form SZn4 tetrahedra that share corners with two equivalent S(7)MnZn3 tetrahedra, corners with two equivalent S(10)Zn4 tetrahedra, corners with two equivalent S(5)Zn4 tetrahedra, corners with two equivalent S(6)Zn4 tetrahedra, and corners with four equivalent S(1)MnZn3 tetrahedra. In the seventh S site, S(7) is bonded to one Mn(1), one Zn(1), and two equivalent Zn(2) atoms to form SMnZn3 tetrahedra that share corners with two equivalent S(1)MnZn3 tetrahedra, corners with two equivalent S(7)MnZn3 tetrahedra, corners with two equivalent S(8)MnZn3 tetrahedra, corners with two equivalent S(6)Zn4 tetrahedra, and corners with four equivalent S(2)Mn3Zn tetrahedra. In the eighth S site, S(8) is bonded to one Mn(2), one Zn(2), and two equivalent Zn(3) atoms to form SMnZn3 tetrahedra that share corners with two equivalent S(2)Mn3Zn tetrahedra, corners with two equivalent S(7)MnZn3 tetrahedra, corners with two equivalent S(8)MnZn3 tetrahedra, corners with two equivalent S(9)Zn4 tetrahedra, and corners with four equivalent S(3)Mn2Zn2 tetrahedra. In the ninth S site, S(9) is bonded to one Zn(3), one Zn(7), and two equivalent Zn(4) atoms to form SZn4 tetrahedra that share corners with two equivalent S(3)Mn2Zn2 tetrahedra, corners with two equivalent S(8)MnZn3 tetrahedra, corners with two equivalent S(10)Zn4 tetrahedra, corners with two equivalent S(9)Zn4 tetrahedra, and corners with four equivalent S(4)Zn4 tetrahedra. In the tenth S site, S(10) is bonded to one Zn(4), one Zn(8), and two equivalent Zn(5) atoms to form corner-sharing SZn4 tetrahedra. is represented by the CIF file [CIF]
data_MnZn4S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.894
_cell_length_b   16.894
_cell_length_c   6.349
_cell_angle_alpha   89.962
_cell_angle_beta   89.962
_cell_angle_gamma   13.175
_symmetry_Int_Tables_number   1
_cell_volume   413.003
_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
  Mn  Mn0  1  0.867  0.867  0.001  1.0
  Mn  Mn1  1  0.266  0.266  0.001  1.0
  Zn  Zn2  1  0.934  0.934  0.500  1.0
  Zn  Zn3  1  0.333  0.333  0.499  1.0
  Zn  Zn4  1  0.733  0.733  0.500  1.0
  Zn  Zn5  1  0.133  0.133  0.500  1.0
  Zn  Zn6  1  0.533  0.533  0.500  1.0
  Zn  Zn7  1  0.467  0.467  1.000  1.0
  Zn  Zn8  1  0.666  0.666  0.999  1.0
  Zn  Zn9  1  0.067  0.067  0.999  1.0
  S  S10  1  0.935  0.935  0.873  1.0
  S  S11  1  0.333  0.333  0.868  1.0
  S  S12  1  0.732  0.732  0.871  1.0
  S  S13  1  0.133  0.133  0.874  1.0
  S  S14  1  0.533  0.533  0.874  1.0
  S  S15  1  0.467  0.467  0.374  1.0
  S  S16  1  0.867  0.867  0.379  1.0
  S  S17  1  0.267  0.267  0.379  1.0
  S  S18  1  0.667  0.667  0.374  1.0
  S  S19  1  0.067  0.067  0.374  1.0
[/CIF]
.