The crystal structure described by MgCrFeS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent Cr(1)S6 octahedra and corners with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. Fe(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Cr(1), and one Fe(1) atom to form distorted SMgCr2Fe trigonal pyramids that share corners with six equivalent S(2)MgCrFe2 tetrahedra, corners with six equivalent S(1)MgCr2Fe trigonal pyramids, edges with two equivalent S(2)MgCrFe2 tetrahedra, and  an edgeedge with one S(1)MgCr2Fe trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Cr(1), and two equivalent Fe(1) atoms to form distorted SMgCrFe2 tetrahedra that share corners with six equivalent S(2)MgCrFe2 tetrahedra, corners with six equivalent S(1)MgCr2Fe trigonal pyramids,  an edgeedge with one S(2)MgCrFe2 tetrahedra, and edges with two equivalent S(1)MgCr2Fe trigonal pyramids. is represented by the CIF card [CIF]
data_MgCrFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.136
_cell_length_b   7.125
_cell_length_c   7.125
_cell_angle_alpha   60.194
_cell_angle_beta   59.880
_cell_angle_gamma   59.879
_symmetry_Int_Tables_number   1
_cell_volume   256.057
_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
  Mg  Mg0  1  0.873  0.877  0.877  1.0
  Mg  Mg1  1  0.127  0.123  0.123  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.745  0.732  0.732  1.0
  S  S7  1  0.260  0.279  0.701  1.0
  S  S8  1  0.260  0.701  0.279  1.0
  S  S9  1  0.709  0.268  0.268  1.0
  S  S10  1  0.740  0.299  0.721  1.0
  S  S11  1  0.291  0.732  0.732  1.0
  S  S12  1  0.255  0.268  0.268  1.0
  S  S13  1  0.740  0.721  0.299  1.0
[/CIF]
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The crystal structure described by MgCrFeS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent Cr(1)S6 octahedra and corners with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. Fe(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Cr(1), and one Fe(1) atom to form distorted SMgCr2Fe trigonal pyramids that share corners with six equivalent S(2)MgCrFe2 tetrahedra, corners with six equivalent S(1)MgCr2Fe trigonal pyramids, edges with two equivalent S(2)MgCrFe2 tetrahedra, and  an edgeedge with one S(1)MgCr2Fe trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Cr(1), and two equivalent Fe(1) atoms to form distorted SMgCrFe2 tetrahedra that share corners with six equivalent S(2)MgCrFe2 tetrahedra, corners with six equivalent S(1)MgCr2Fe trigonal pyramids,  an edgeedge with one S(2)MgCrFe2 tetrahedra, and edges with two equivalent S(1)MgCr2Fe trigonal pyramids. is represented by the CIF card [CIF]
data_MgCrFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.136
_cell_length_b   7.125
_cell_length_c   7.125
_cell_angle_alpha   60.194
_cell_angle_beta   59.880
_cell_angle_gamma   59.879
_symmetry_Int_Tables_number   1
_cell_volume   256.057
_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
  Mg  Mg0  1  0.873  0.877  0.877  1.0
  Mg  Mg1  1  0.127  0.123  0.123  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.745  0.732  0.732  1.0
  S  S7  1  0.260  0.279  0.701  1.0
  S  S8  1  0.260  0.701  0.279  1.0
  S  S9  1  0.709  0.268  0.268  1.0
  S  S10  1  0.740  0.299  0.721  1.0
  S  S11  1  0.291  0.732  0.732  1.0
  S  S12  1  0.255  0.268  0.268  1.0
  S  S13  1  0.740  0.721  0.299  1.0
[/CIF]
.