The structure described by Mn2AlS4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share edges with two equivalent Mn(1)S6 octahedra, edges with four equivalent Mn(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Al(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Al(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form AlS6 octahedra that share corners with six equivalent Mn(2)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Al(1) atom. In the second S site, S(2) is bonded to one Mn(1), two equivalent Mn(2), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing SMn3Al2 square pyramids. is represented by the CIF file [CIF]
data_Mn2AlS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.013
_cell_length_b   7.013
_cell_length_c   7.013
_cell_angle_alpha   120.277
_cell_angle_beta   118.460
_cell_angle_gamma   91.105
_symmetry_Int_Tables_number   1
_cell_volume   246.126
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Al  Al4  1  0.500  0.500  0.000  1.0
  Al  Al5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.284  0.257  0.027  1.0
  S  S7  1  0.260  0.270  0.510  1.0
  S  S8  1  0.729  0.257  0.473  1.0
  S  S9  1  0.740  0.249  0.010  1.0
  S  S10  1  0.271  0.743  0.527  1.0
  S  S11  1  0.740  0.730  0.490  1.0
  S  S12  1  0.260  0.751  0.990  1.0
  S  S13  1  0.716  0.743  0.973  1.0
[/CIF]
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The structure described by Mn2AlS4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share edges with two equivalent Mn(1)S6 octahedra, edges with four equivalent Mn(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Al(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Al(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form AlS6 octahedra that share corners with six equivalent Mn(2)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Al(1) atom. In the second S site, S(2) is bonded to one Mn(1), two equivalent Mn(2), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing SMn3Al2 square pyramids. is represented by the CIF file [CIF]
data_Mn2AlS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.013
_cell_length_b   7.013
_cell_length_c   7.013
_cell_angle_alpha   120.277
_cell_angle_beta   118.460
_cell_angle_gamma   91.105
_symmetry_Int_Tables_number   1
_cell_volume   246.126
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Al  Al4  1  0.500  0.500  0.000  1.0
  Al  Al5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.284  0.257  0.027  1.0
  S  S7  1  0.260  0.270  0.510  1.0
  S  S8  1  0.729  0.257  0.473  1.0
  S  S9  1  0.740  0.249  0.010  1.0
  S  S10  1  0.271  0.743  0.527  1.0
  S  S11  1  0.740  0.730  0.490  1.0
  S  S12  1  0.260  0.751  0.990  1.0
  S  S13  1  0.716  0.743  0.973  1.0
[/CIF]
.