The crystal structure described by MnBi4S7 crystallizes in the monoclinic C2/m space group. Mn(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form MnS6 octahedra that share corners with two equivalent Bi(1)S6 octahedra, corners with four equivalent Bi(2)S5 square pyramids, edges with two equivalent Mn(1)S6 octahedra, and edges with six equivalent Bi(2)S5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form BiS6 octahedra that share  a cornercorner with one Mn(1)S6 octahedra, corners with two equivalent Bi(1)S6 octahedra, corners with two equivalent Bi(2)S5 square pyramids, and edges with five equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second Bi site, Bi(2) is bonded to two equivalent S(1) and three equivalent S(3) atoms to form distorted BiS5 square pyramids that share corners with two equivalent Mn(1)S6 octahedra, corners with two equivalent Bi(1)S6 octahedra, edges with three equivalent Mn(1)S6 octahedra, and edges with four equivalent Bi(2)S5 square pyramids. The corner-sharing octahedral tilt angles range from 14-65°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Bi(1), and two equivalent Bi(2) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Bi(1) atoms. In the third S site, S(3) is bonded to two equivalent Mn(1) and three equivalent Bi(2) atoms to form a mixture of edge and corner-sharing SMn2Bi3 square pyramids. In the fourth S site, S(4) is bonded in a square co-planar geometry to four equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_MnBi4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.973
_cell_length_b   6.749
_cell_length_c   11.960
_cell_angle_alpha   104.041
_cell_angle_beta   90.000
_cell_angle_gamma   107.116
_symmetry_Int_Tables_number   1
_cell_volume   296.470
_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  0.000  0.000  0.500  1.0
  Bi  Bi1  1  0.120  0.240  0.925  1.0
  Bi  Bi2  1  0.880  0.760  0.075  1.0
  Bi  Bi3  1  0.318  0.637  0.660  1.0
  Bi  Bi4  1  0.682  0.363  0.340  1.0
  S  S5  1  0.968  0.935  0.695  1.0
  S  S6  1  0.032  0.065  0.305  1.0
  S  S7  1  0.257  0.513  0.141  1.0
  S  S8  1  0.743  0.487  0.859  1.0
  S  S9  1  0.352  0.703  0.452  1.0
  S  S10  1  0.648  0.297  0.548  1.0
  S  S11  1  0.500  0.000  0.000  1.0
[/CIF]
.
The crystal structure described by MnBi4S7 crystallizes in the monoclinic C2/m space group. Mn(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form MnS6 octahedra that share corners with two equivalent Bi(1)S6 octahedra, corners with four equivalent Bi(2)S5 square pyramids, edges with two equivalent Mn(1)S6 octahedra, and edges with six equivalent Bi(2)S5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form BiS6 octahedra that share  a cornercorner with one Mn(1)S6 octahedra, corners with two equivalent Bi(1)S6 octahedra, corners with two equivalent Bi(2)S5 square pyramids, and edges with five equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second Bi site, Bi(2) is bonded to two equivalent S(1) and three equivalent S(3) atoms to form distorted BiS5 square pyramids that share corners with two equivalent Mn(1)S6 octahedra, corners with two equivalent Bi(1)S6 octahedra, edges with three equivalent Mn(1)S6 octahedra, and edges with four equivalent Bi(2)S5 square pyramids. The corner-sharing octahedral tilt angles range from 14-65°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Bi(1), and two equivalent Bi(2) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Bi(1) atoms. In the third S site, S(3) is bonded to two equivalent Mn(1) and three equivalent Bi(2) atoms to form a mixture of edge and corner-sharing SMn2Bi3 square pyramids. In the fourth S site, S(4) is bonded in a square co-planar geometry to four equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_MnBi4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.973
_cell_length_b   6.749
_cell_length_c   11.960
_cell_angle_alpha   104.041
_cell_angle_beta   90.000
_cell_angle_gamma   107.116
_symmetry_Int_Tables_number   1
_cell_volume   296.470
_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  0.000  0.000  0.500  1.0
  Bi  Bi1  1  0.120  0.240  0.925  1.0
  Bi  Bi2  1  0.880  0.760  0.075  1.0
  Bi  Bi3  1  0.318  0.637  0.660  1.0
  Bi  Bi4  1  0.682  0.363  0.340  1.0
  S  S5  1  0.968  0.935  0.695  1.0
  S  S6  1  0.032  0.065  0.305  1.0
  S  S7  1  0.257  0.513  0.141  1.0
  S  S8  1  0.743  0.487  0.859  1.0
  S  S9  1  0.352  0.703  0.452  1.0
  S  S10  1  0.648  0.297  0.548  1.0
  S  S11  1  0.500  0.000  0.000  1.0
[/CIF]
.