The material structure described by Cr2FeSeS3 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(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form distorted CrSeS5 octahedra that share corners with six equivalent Fe(1)Se2S4 octahedra, edges with two equivalent Cr(1)SeS5 octahedra, edges with four equivalent Cr(2)Se2S4 octahedra, and  a faceface with one Fe(1)Se2S4 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Cr site, Cr(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form distorted CrSe2S4 octahedra that share corners with six equivalent Fe(1)Se2S4 octahedra, edges with two equivalent Cr(2)Se2S4 octahedra, edges with four equivalent Cr(1)SeS5 octahedra, and  a faceface with one Fe(1)Se2S4 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. Fe(1) is bonded to two equivalent Se(1), one S(2), one S(3), and two equivalent S(1) atoms to form FeSe2S4 octahedra that share corners with six equivalent Cr(2)Se2S4 octahedra, corners with six equivalent Cr(1)SeS5 octahedra, edges with two equivalent Fe(1)Se2S4 octahedra,  a faceface with one Cr(2)Se2S4 octahedra, and  a faceface with one Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. Se(1) is bonded to one Cr(1), two equivalent Cr(2), and two equivalent Fe(1) atoms to form distorted SeCr3Fe2 trigonal bipyramids that share corners with two equivalent S(3)Cr3Fe trigonal pyramids, edges with two equivalent Se(1)Cr3Fe2 trigonal bipyramids, and edges with two equivalent S(3)Cr3Fe trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Cr(2), two equivalent Cr(1), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(1) atom. In the third S site, S(3) is bonded to one Cr(2), two equivalent Cr(1), and one Fe(1) atom to form distorted SCr3Fe trigonal pyramids that share corners with two equivalent Se(1)Cr3Fe2 trigonal bipyramids, corners with two equivalent S(3)Cr3Fe trigonal pyramids, and edges with two equivalent Se(1)Cr3Fe2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2FeSeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.414
_cell_length_b   6.414
_cell_length_c   5.864
_cell_angle_alpha   64.027
_cell_angle_beta   64.027
_cell_angle_gamma   30.536
_symmetry_Int_Tables_number   1
_cell_volume   109.232
_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
  Cr  Cr0  1  0.742  0.742  0.315  1.0
  Cr  Cr1  1  0.266  0.266  0.681  1.0
  Fe  Fe2  1  0.990  0.990  0.001  1.0
  Se  Se3  1  0.636  0.636  0.023  1.0
  S  S4  1  0.359  0.359  0.982  1.0
  S  S5  1  0.893  0.893  0.436  1.0
  S  S6  1  0.114  0.114  0.562  1.0
[/CIF]
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The material structure described by Cr2FeSeS3 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(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form distorted CrSeS5 octahedra that share corners with six equivalent Fe(1)Se2S4 octahedra, edges with two equivalent Cr(1)SeS5 octahedra, edges with four equivalent Cr(2)Se2S4 octahedra, and  a faceface with one Fe(1)Se2S4 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Cr site, Cr(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form distorted CrSe2S4 octahedra that share corners with six equivalent Fe(1)Se2S4 octahedra, edges with two equivalent Cr(2)Se2S4 octahedra, edges with four equivalent Cr(1)SeS5 octahedra, and  a faceface with one Fe(1)Se2S4 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. Fe(1) is bonded to two equivalent Se(1), one S(2), one S(3), and two equivalent S(1) atoms to form FeSe2S4 octahedra that share corners with six equivalent Cr(2)Se2S4 octahedra, corners with six equivalent Cr(1)SeS5 octahedra, edges with two equivalent Fe(1)Se2S4 octahedra,  a faceface with one Cr(2)Se2S4 octahedra, and  a faceface with one Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. Se(1) is bonded to one Cr(1), two equivalent Cr(2), and two equivalent Fe(1) atoms to form distorted SeCr3Fe2 trigonal bipyramids that share corners with two equivalent S(3)Cr3Fe trigonal pyramids, edges with two equivalent Se(1)Cr3Fe2 trigonal bipyramids, and edges with two equivalent S(3)Cr3Fe trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Cr(2), two equivalent Cr(1), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(1) atom. In the third S site, S(3) is bonded to one Cr(2), two equivalent Cr(1), and one Fe(1) atom to form distorted SCr3Fe trigonal pyramids that share corners with two equivalent Se(1)Cr3Fe2 trigonal bipyramids, corners with two equivalent S(3)Cr3Fe trigonal pyramids, and edges with two equivalent Se(1)Cr3Fe2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2FeSeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.414
_cell_length_b   6.414
_cell_length_c   5.864
_cell_angle_alpha   64.027
_cell_angle_beta   64.027
_cell_angle_gamma   30.536
_symmetry_Int_Tables_number   1
_cell_volume   109.232
_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
  Cr  Cr0  1  0.742  0.742  0.315  1.0
  Cr  Cr1  1  0.266  0.266  0.681  1.0
  Fe  Fe2  1  0.990  0.990  0.001  1.0
  Se  Se3  1  0.636  0.636  0.023  1.0
  S  S4  1  0.359  0.359  0.982  1.0
  S  S5  1  0.893  0.893  0.436  1.0
  S  S6  1  0.114  0.114  0.562  1.0
[/CIF]
.