The compound described by MnCuInS4 crystallizes in the monoclinic Pm space group. Mn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MnS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent In(1)S4 tetrahedra, and corners with four equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(1), one S(4), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with four equivalent Mn(1)S4 tetrahedra, and corners with four equivalent In(1)S4 tetrahedra. In(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form InS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent In(1)S4 tetrahedra, and corners with four equivalent Cu(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to two equivalent Mn(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a water-like geometry to one Mn(1) and one In(1) atom. In the third S site, S(3) is bonded to one Mn(1), two equivalent Cu(1), and one In(1) atom to form corner-sharing SMnInCu2 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnInCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.843
_cell_length_b   6.768
_cell_length_c   6.142
_cell_angle_alpha   89.603
_cell_angle_beta   89.950
_cell_angle_gamma   90.009
_symmetry_Int_Tables_number   1
_cell_volume   159.753
_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  0.171  0.011  1.0
  In  In1  1  0.500  0.833  0.493  1.0
  Cu  Cu2  1  0.000  0.335  0.494  1.0
  S  S3  1  1.000  0.300  0.132  1.0
  S  S4  1  0.500  0.863  0.090  1.0
  S  S5  1  0.500  0.186  0.640  1.0
  S  S6  1  1.000  0.646  0.639  1.0
[/CIF]
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The compound described by MnCuInS4 crystallizes in the monoclinic Pm space group. Mn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MnS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent In(1)S4 tetrahedra, and corners with four equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(1), one S(4), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with four equivalent Mn(1)S4 tetrahedra, and corners with four equivalent In(1)S4 tetrahedra. In(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form InS4 tetrahedra that share corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent In(1)S4 tetrahedra, and corners with four equivalent Cu(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to two equivalent Mn(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a water-like geometry to one Mn(1) and one In(1) atom. In the third S site, S(3) is bonded to one Mn(1), two equivalent Cu(1), and one In(1) atom to form corner-sharing SMnInCu2 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnInCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.843
_cell_length_b   6.768
_cell_length_c   6.142
_cell_angle_alpha   89.603
_cell_angle_beta   89.950
_cell_angle_gamma   90.009
_symmetry_Int_Tables_number   1
_cell_volume   159.753
_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  0.171  0.011  1.0
  In  In1  1  0.500  0.833  0.493  1.0
  Cu  Cu2  1  0.000  0.335  0.494  1.0
  S  S3  1  1.000  0.300  0.132  1.0
  S  S4  1  0.500  0.863  0.090  1.0
  S  S5  1  0.500  0.186  0.640  1.0
  S  S6  1  1.000  0.646  0.639  1.0
[/CIF]
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