The compound described by MgCr3(SO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one O(6), one O(7), and one O(9) atom. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra;  a cornercorner with one S(2)O4 tetrahedra;  a cornercorner with one S(3)O4 tetrahedra;  a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra;  a cornercorner with one S(2)O4 tetrahedra;  a cornercorner with one S(3)O4 tetrahedra;  a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra;  a cornercorner with one S(2)O4 tetrahedra;  a cornercorner with one S(3)O4 tetrahedra;  a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. In the fourth S site, S(4,6) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(4,6) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(4,6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(4,6) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(4,6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(4,6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(4,6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(4,6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(4,6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCr3(SO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.715
_cell_length_b   8.715
_cell_length_c   8.718
_cell_angle_alpha   57.675
_cell_angle_beta   57.674
_cell_angle_gamma   57.679
_symmetry_Int_Tables_number   1
_cell_volume   443.231
_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
  Mg  Mg0  1  0.467  0.467  0.466  1.0
  Cr  Cr1  1  0.152  0.152  0.152  1.0
  Cr  Cr2  1  0.643  0.643  0.643  1.0
  Cr  Cr3  1  0.853  0.853  0.853  1.0
  S  S4  1  0.039  0.759  0.461  1.0
  S  S5  1  0.461  0.039  0.759  1.0
  S  S6  1  0.759  0.461  0.038  1.0
  S  S7  1  0.258  0.543  0.952  1.0
  S  S8  1  0.542  0.952  0.258  1.0
  S  S9  1  0.952  0.258  0.542  1.0
  O  O10  1  0.088  0.309  0.534  1.0
  O  O11  1  0.308  0.535  0.088  1.0
  O  O12  1  0.004  0.964  0.329  1.0
  O  O13  1  0.535  0.088  0.309  1.0
  O  O14  1  0.016  0.729  0.657  1.0
  O  O15  1  0.239  0.638  0.384  1.0
  O  O16  1  0.384  0.239  0.637  1.0
  O  O17  1  0.329  0.004  0.964  1.0
  O  O18  1  0.638  0.384  0.239  1.0
  O  O19  1  0.052  0.677  0.973  1.0
  O  O20  1  0.280  0.349  0.976  1.0
  O  O21  1  0.349  0.975  0.280  1.0
  O  O22  1  0.658  0.016  0.729  1.0
  O  O23  1  0.729  0.658  0.016  1.0
  O  O24  1  0.964  0.330  0.004  1.0
  O  O25  1  0.386  0.614  0.742  1.0
  O  O26  1  0.677  0.973  0.052  1.0
  O  O27  1  0.613  0.742  0.386  1.0
  O  O28  1  0.742  0.386  0.613  1.0
  O  O29  1  0.975  0.280  0.349  1.0
  O  O30  1  0.483  0.895  0.700  1.0
  O  O31  1  0.973  0.052  0.676  1.0
  O  O32  1  0.700  0.483  0.895  1.0
  O  O33  1  0.895  0.700  0.482  1.0
[/CIF]
.
The compound described by MgCr3(SO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one O(6), one O(7), and one O(9) atom. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra;  a cornercorner with one S(2)O4 tetrahedra;  a cornercorner with one S(3)O4 tetrahedra;  a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra;  a cornercorner with one S(2)O4 tetrahedra;  a cornercorner with one S(3)O4 tetrahedra;  a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra;  a cornercorner with one S(2)O4 tetrahedra;  a cornercorner with one S(3)O4 tetrahedra;  a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. In the fourth S site, S(4,6) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(4,6) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(4,6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(4,6) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(4,6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(4,6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(4,6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(4,6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(4,6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCr3(SO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.715
_cell_length_b   8.715
_cell_length_c   8.718
_cell_angle_alpha   57.675
_cell_angle_beta   57.674
_cell_angle_gamma   57.679
_symmetry_Int_Tables_number   1
_cell_volume   443.231
_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
  Mg  Mg0  1  0.467  0.467  0.466  1.0
  Cr  Cr1  1  0.152  0.152  0.152  1.0
  Cr  Cr2  1  0.643  0.643  0.643  1.0
  Cr  Cr3  1  0.853  0.853  0.853  1.0
  S  S4  1  0.039  0.759  0.461  1.0
  S  S5  1  0.461  0.039  0.759  1.0
  S  S6  1  0.759  0.461  0.038  1.0
  S  S7  1  0.258  0.543  0.952  1.0
  S  S8  1  0.542  0.952  0.258  1.0
  S  S9  1  0.952  0.258  0.542  1.0
  O  O10  1  0.088  0.309  0.534  1.0
  O  O11  1  0.308  0.535  0.088  1.0
  O  O12  1  0.004  0.964  0.329  1.0
  O  O13  1  0.535  0.088  0.309  1.0
  O  O14  1  0.016  0.729  0.657  1.0
  O  O15  1  0.239  0.638  0.384  1.0
  O  O16  1  0.384  0.239  0.637  1.0
  O  O17  1  0.329  0.004  0.964  1.0
  O  O18  1  0.638  0.384  0.239  1.0
  O  O19  1  0.052  0.677  0.973  1.0
  O  O20  1  0.280  0.349  0.976  1.0
  O  O21  1  0.349  0.975  0.280  1.0
  O  O22  1  0.658  0.016  0.729  1.0
  O  O23  1  0.729  0.658  0.016  1.0
  O  O24  1  0.964  0.330  0.004  1.0
  O  O25  1  0.386  0.614  0.742  1.0
  O  O26  1  0.677  0.973  0.052  1.0
  O  O27  1  0.613  0.742  0.386  1.0
  O  O28  1  0.742  0.386  0.613  1.0
  O  O29  1  0.975  0.280  0.349  1.0
  O  O30  1  0.483  0.895  0.700  1.0
  O  O31  1  0.973  0.052  0.676  1.0
  O  O32  1  0.700  0.483  0.895  1.0
  O  O33  1  0.895  0.700  0.482  1.0
[/CIF]
.