The material described by Cr2FeSe3S 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 Fe(1)Se4S2 octahedra, edges with two equivalent Cr(1)Se5S octahedra, edges with four equivalent Cr(2)Se4S2 octahedra, and  a faceface with one Fe(1)Se4S2 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. 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 distorted CrSe4S2 octahedra that share corners with six equivalent Fe(1)Se4S2 octahedra, edges with two equivalent Cr(2)Se4S2 octahedra, edges with four equivalent Cr(1)Se5S octahedra, and  a faceface with one Fe(1)Se4S2 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Fe(1) is bonded to one Se(2), one Se(3), two equivalent Se(1), and two equivalent S(1) atoms to form distorted FeSe4S2 octahedra that share corners with six equivalent Cr(2)Se4S2 octahedra, corners with six equivalent Cr(1)Se5S octahedra, edges with two equivalent Fe(1)Se4S2 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 47-56°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cr(2), two equivalent Cr(1), and two equivalent Fe(1) atoms to form distorted SeCr3Fe2 trigonal bipyramids that share corners with two equivalent S(1)Cr3Fe2 square pyramids, edges with three equivalent S(1)Cr3Fe2 square pyramids, and edges with two equivalent Se(1)Cr3Fe2 trigonal bipyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(1) atom. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Fe(1) atom. S(1) is bonded to one Cr(1), two equivalent Cr(2), and two equivalent Fe(1) atoms to form distorted SCr3Fe2 square pyramids that share corners with two equivalent Se(1)Cr3Fe2 trigonal bipyramids, edges with two equivalent S(1)Cr3Fe2 square pyramids, and edges with three equivalent Se(1)Cr3Fe2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Cr2FeSe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.545
_cell_length_b   6.237
_cell_length_c   6.436
_cell_angle_alpha   116.854
_cell_angle_beta   74.011
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.753
_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
  Cr  Cr0  1  0.264  0.728  0.471  1.0
  Cr  Cr1  1  0.746  0.270  0.508  1.0
  Fe  Fe2  1  0.984  0.000  0.032  1.0
  Se  Se3  1  0.625  0.029  0.751  1.0
  Se  Se4  1  0.116  0.556  0.767  1.0
  Se  Se5  1  0.890  0.443  0.220  1.0
  S  S6  1  0.375  0.973  0.251  1.0
[/CIF]
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The material described by Cr2FeSe3S 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 Fe(1)Se4S2 octahedra, edges with two equivalent Cr(1)Se5S octahedra, edges with four equivalent Cr(2)Se4S2 octahedra, and  a faceface with one Fe(1)Se4S2 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. 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 distorted CrSe4S2 octahedra that share corners with six equivalent Fe(1)Se4S2 octahedra, edges with two equivalent Cr(2)Se4S2 octahedra, edges with four equivalent Cr(1)Se5S octahedra, and  a faceface with one Fe(1)Se4S2 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Fe(1) is bonded to one Se(2), one Se(3), two equivalent Se(1), and two equivalent S(1) atoms to form distorted FeSe4S2 octahedra that share corners with six equivalent Cr(2)Se4S2 octahedra, corners with six equivalent Cr(1)Se5S octahedra, edges with two equivalent Fe(1)Se4S2 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 47-56°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cr(2), two equivalent Cr(1), and two equivalent Fe(1) atoms to form distorted SeCr3Fe2 trigonal bipyramids that share corners with two equivalent S(1)Cr3Fe2 square pyramids, edges with three equivalent S(1)Cr3Fe2 square pyramids, and edges with two equivalent Se(1)Cr3Fe2 trigonal bipyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(1) atom. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Fe(1) atom. S(1) is bonded to one Cr(1), two equivalent Cr(2), and two equivalent Fe(1) atoms to form distorted SCr3Fe2 square pyramids that share corners with two equivalent Se(1)Cr3Fe2 trigonal bipyramids, edges with two equivalent S(1)Cr3Fe2 square pyramids, and edges with three equivalent Se(1)Cr3Fe2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Cr2FeSe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.545
_cell_length_b   6.237
_cell_length_c   6.436
_cell_angle_alpha   116.854
_cell_angle_beta   74.011
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.753
_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
  Cr  Cr0  1  0.264  0.728  0.471  1.0
  Cr  Cr1  1  0.746  0.270  0.508  1.0
  Fe  Fe2  1  0.984  0.000  0.032  1.0
  Se  Se3  1  0.625  0.029  0.751  1.0
  Se  Se4  1  0.116  0.556  0.767  1.0
  Se  Se5  1  0.890  0.443  0.220  1.0
  S  S6  1  0.375  0.973  0.251  1.0
[/CIF]
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