The material described by Cr2MnSe3S crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(2), two equivalent Se(1), two equivalent Se(3), and one S(1) atom to form CrSe5S octahedra that share corners with six equivalent Mn(1)Se5S octahedra, edges with two equivalent Cr(1)Se5S octahedra, edges with four equivalent Cr(2)Se4S2 octahedra, and  a faceface with one Mn(1)Se5S octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Cr site, Cr(2) is bonded to one Se(1), one Se(3), two equivalent Se(2), and two equivalent S(1) atoms to form CrSe4S2 octahedra that share corners with six equivalent Mn(1)Se5S octahedra, edges with two equivalent Cr(2)Se4S2 octahedra, edges with four equivalent Cr(1)Se5S octahedra, and  a faceface with one Mn(1)Se5S octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Mn(1) is bonded to one Se(1), two equivalent Se(2), two equivalent Se(3), and one S(1) atom to form MnSe5S octahedra that share corners with six equivalent Cr(2)Se4S2 octahedra, corners with six equivalent Cr(1)Se5S octahedra, edges with two equivalent Mn(1)Se5S octahedra,  a faceface with one Cr(2)Se4S2 octahedra, and  a faceface with one Cr(1)Se5S octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Mn(1) atom. In the second Se site, Se(2) is bonded to one Cr(1), two equivalent Cr(2), and two equivalent Mn(1) atoms to form distorted SeMn2Cr3 trigonal bipyramids that share corners with two equivalent Se(3)Mn2Cr3 square pyramids, corners with five equivalent S(1)MnCr3 trigonal pyramids, edges with three equivalent Se(3)Mn2Cr3 square pyramids, edges with two equivalent Se(2)Mn2Cr3 trigonal bipyramids, and  an edgeedge with one S(1)MnCr3 trigonal pyramid. In the third Se site, Se(3) is bonded to one Cr(2), two equivalent Cr(1), and two equivalent Mn(1) atoms to form distorted SeMn2Cr3 square pyramids that share corners with two equivalent Se(2)Mn2Cr3 trigonal bipyramids, corners with two equivalent S(1)MnCr3 trigonal pyramids, edges with two equivalent Se(3)Mn2Cr3 square pyramids, edges with three equivalent Se(2)Mn2Cr3 trigonal bipyramids, and edges with two equivalent S(1)MnCr3 trigonal pyramids. S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Mn(1) atom to form SMnCr3 trigonal pyramids that share corners with two equivalent Se(3)Mn2Cr3 square pyramids, corners with five equivalent Se(2)Mn2Cr3 trigonal bipyramids, corners with two equivalent S(1)MnCr3 trigonal pyramids, edges with two equivalent Se(3)Mn2Cr3 square pyramids, and  an edgeedge with one Se(2)Mn2Cr3 trigonal bipyramid. is represented by the CIF card [CIF]
data_MnCr2Se3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.970
_cell_length_b   6.970
_cell_length_c   6.332
_cell_angle_alpha   64.565
_cell_angle_beta   64.565
_cell_angle_gamma   30.632
_symmetry_Int_Tables_number   1
_cell_volume   140.323
_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  0.998  0.998  0.986  1.0
  Cr  Cr1  1  0.746  0.746  0.239  1.0
  Cr  Cr2  1  0.260  0.260  0.761  1.0
  Se  Se3  1  0.128  0.128  0.200  1.0
  Se  Se4  1  0.637  0.637  0.694  1.0
  Se  Se5  1  0.369  0.369  0.301  1.0
  S  S6  1  0.862  0.862  0.819  1.0
[/CIF]
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The material described by Cr2MnSe3S crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(2), two equivalent Se(1), two equivalent Se(3), and one S(1) atom to form CrSe5S octahedra that share corners with six equivalent Mn(1)Se5S octahedra, edges with two equivalent Cr(1)Se5S octahedra, edges with four equivalent Cr(2)Se4S2 octahedra, and  a faceface with one Mn(1)Se5S octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Cr site, Cr(2) is bonded to one Se(1), one Se(3), two equivalent Se(2), and two equivalent S(1) atoms to form CrSe4S2 octahedra that share corners with six equivalent Mn(1)Se5S octahedra, edges with two equivalent Cr(2)Se4S2 octahedra, edges with four equivalent Cr(1)Se5S octahedra, and  a faceface with one Mn(1)Se5S octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Mn(1) is bonded to one Se(1), two equivalent Se(2), two equivalent Se(3), and one S(1) atom to form MnSe5S octahedra that share corners with six equivalent Cr(2)Se4S2 octahedra, corners with six equivalent Cr(1)Se5S octahedra, edges with two equivalent Mn(1)Se5S octahedra,  a faceface with one Cr(2)Se4S2 octahedra, and  a faceface with one Cr(1)Se5S octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Mn(1) atom. In the second Se site, Se(2) is bonded to one Cr(1), two equivalent Cr(2), and two equivalent Mn(1) atoms to form distorted SeMn2Cr3 trigonal bipyramids that share corners with two equivalent Se(3)Mn2Cr3 square pyramids, corners with five equivalent S(1)MnCr3 trigonal pyramids, edges with three equivalent Se(3)Mn2Cr3 square pyramids, edges with two equivalent Se(2)Mn2Cr3 trigonal bipyramids, and  an edgeedge with one S(1)MnCr3 trigonal pyramid. In the third Se site, Se(3) is bonded to one Cr(2), two equivalent Cr(1), and two equivalent Mn(1) atoms to form distorted SeMn2Cr3 square pyramids that share corners with two equivalent Se(2)Mn2Cr3 trigonal bipyramids, corners with two equivalent S(1)MnCr3 trigonal pyramids, edges with two equivalent Se(3)Mn2Cr3 square pyramids, edges with three equivalent Se(2)Mn2Cr3 trigonal bipyramids, and edges with two equivalent S(1)MnCr3 trigonal pyramids. S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Mn(1) atom to form SMnCr3 trigonal pyramids that share corners with two equivalent Se(3)Mn2Cr3 square pyramids, corners with five equivalent Se(2)Mn2Cr3 trigonal bipyramids, corners with two equivalent S(1)MnCr3 trigonal pyramids, edges with two equivalent Se(3)Mn2Cr3 square pyramids, and  an edgeedge with one Se(2)Mn2Cr3 trigonal bipyramid. is represented by the CIF card [CIF]
data_MnCr2Se3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.970
_cell_length_b   6.970
_cell_length_c   6.332
_cell_angle_alpha   64.565
_cell_angle_beta   64.565
_cell_angle_gamma   30.632
_symmetry_Int_Tables_number   1
_cell_volume   140.323
_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  0.998  0.998  0.986  1.0
  Cr  Cr1  1  0.746  0.746  0.239  1.0
  Cr  Cr2  1  0.260  0.260  0.761  1.0
  Se  Se3  1  0.128  0.128  0.200  1.0
  Se  Se4  1  0.637  0.637  0.694  1.0
  Se  Se5  1  0.369  0.369  0.301  1.0
  S  S6  1  0.862  0.862  0.819  1.0
[/CIF]
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