The material structure described by Mn4FeS5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form MnS6 octahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with two equivalent Mn(1)S6 octahedra, corners with three equivalent Mn(2)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, edges with five equivalent Mn(1)S6 octahedra, and edges with five equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mn site, Mn(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form MnS6 octahedra that share  a cornercorner with one Mn(2)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, corners with three equivalent Mn(1)S6 octahedra, edges with three equivalent Fe(1)S6 octahedra, edges with four equivalent Mn(2)S6 octahedra, and edges with five equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Fe(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with two equivalent Mn(1)S6 octahedra, corners with four equivalent Mn(2)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, edges with four equivalent Mn(1)S6 octahedra, and edges with six equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mn(2) and four equivalent Mn(1) atoms to form SMn6 octahedra that share corners with two equivalent S(2)Mn4Fe2 octahedra, corners with four equivalent S(3)Mn5Fe octahedra, edges with two equivalent S(1)Mn6 octahedra, edges with four equivalent S(2)Mn4Fe2 octahedra, and edges with six equivalent S(3)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second S site, S(2) is bonded to one Mn(1), three equivalent Mn(2), and two equivalent Fe(1) atoms to form SMn4Fe2 octahedra that share  a cornercorner with one S(1)Mn6 octahedra, corners with two equivalent S(2)Mn4Fe2 octahedra, corners with three equivalent S(3)Mn5Fe octahedra, edges with two equivalent S(1)Mn6 octahedra, edges with five equivalent S(2)Mn4Fe2 octahedra, and edges with five equivalent S(3)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third S site, S(3) is bonded to two equivalent Mn(2), three equivalent Mn(1), and one Fe(1) atom to form SMn5Fe octahedra that share  a cornercorner with one S(3)Mn5Fe octahedra, corners with two equivalent S(1)Mn6 octahedra, corners with three equivalent S(2)Mn4Fe2 octahedra, edges with three equivalent S(1)Mn6 octahedra, edges with four equivalent S(3)Mn5Fe octahedra, and edges with five equivalent S(2)Mn4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Mn4FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.176
_cell_length_b   6.176
_cell_length_c   8.717
_cell_angle_alpha   61.469
_cell_angle_beta   61.469
_cell_angle_gamma   33.699
_symmetry_Int_Tables_number   1
_cell_volume   159.873
_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  0.602  0.602  0.600  1.0
  Mn  Mn1  1  0.201  0.201  0.194  1.0
  Mn  Mn2  1  0.799  0.799  0.806  1.0
  Mn  Mn3  1  0.398  0.398  0.400  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.596  0.596  0.100  1.0
  S  S7  1  0.199  0.199  0.705  1.0
  S  S8  1  0.801  0.801  0.295  1.0
  S  S9  1  0.404  0.404  0.900  1.0
[/CIF]
.
The material structure described by Mn4FeS5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form MnS6 octahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with two equivalent Mn(1)S6 octahedra, corners with three equivalent Mn(2)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, edges with five equivalent Mn(1)S6 octahedra, and edges with five equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mn site, Mn(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form MnS6 octahedra that share  a cornercorner with one Mn(2)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, corners with three equivalent Mn(1)S6 octahedra, edges with three equivalent Fe(1)S6 octahedra, edges with four equivalent Mn(2)S6 octahedra, and edges with five equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Fe(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with two equivalent Mn(1)S6 octahedra, corners with four equivalent Mn(2)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, edges with four equivalent Mn(1)S6 octahedra, and edges with six equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mn(2) and four equivalent Mn(1) atoms to form SMn6 octahedra that share corners with two equivalent S(2)Mn4Fe2 octahedra, corners with four equivalent S(3)Mn5Fe octahedra, edges with two equivalent S(1)Mn6 octahedra, edges with four equivalent S(2)Mn4Fe2 octahedra, and edges with six equivalent S(3)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second S site, S(2) is bonded to one Mn(1), three equivalent Mn(2), and two equivalent Fe(1) atoms to form SMn4Fe2 octahedra that share  a cornercorner with one S(1)Mn6 octahedra, corners with two equivalent S(2)Mn4Fe2 octahedra, corners with three equivalent S(3)Mn5Fe octahedra, edges with two equivalent S(1)Mn6 octahedra, edges with five equivalent S(2)Mn4Fe2 octahedra, and edges with five equivalent S(3)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third S site, S(3) is bonded to two equivalent Mn(2), three equivalent Mn(1), and one Fe(1) atom to form SMn5Fe octahedra that share  a cornercorner with one S(3)Mn5Fe octahedra, corners with two equivalent S(1)Mn6 octahedra, corners with three equivalent S(2)Mn4Fe2 octahedra, edges with three equivalent S(1)Mn6 octahedra, edges with four equivalent S(3)Mn5Fe octahedra, and edges with five equivalent S(2)Mn4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_Mn4FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.176
_cell_length_b   6.176
_cell_length_c   8.717
_cell_angle_alpha   61.469
_cell_angle_beta   61.469
_cell_angle_gamma   33.699
_symmetry_Int_Tables_number   1
_cell_volume   159.873
_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  0.602  0.602  0.600  1.0
  Mn  Mn1  1  0.201  0.201  0.194  1.0
  Mn  Mn2  1  0.799  0.799  0.806  1.0
  Mn  Mn3  1  0.398  0.398  0.400  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.596  0.596  0.100  1.0
  S  S7  1  0.199  0.199  0.705  1.0
  S  S8  1  0.801  0.801  0.295  1.0
  S  S9  1  0.404  0.404  0.900  1.0
[/CIF]
.