The material structure described by MgCr2O6 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with two equivalent Cr(1)O4 tetrahedra, corners with two equivalent Cr(2)O4 tetrahedra, and  an edgeedge with one Cr(2)O4 tetrahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and corners with two equivalent Cr(2)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cr(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cr(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cr(1) atom. is represented by the CIF file [CIF]
data_MgCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.387
_cell_length_b   6.046
_cell_length_c   5.482
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.978
_symmetry_Int_Tables_number   1
_cell_volume   153.067
_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  0.182  0.862  0.750  1.0
  Cr  Cr1  1  0.560  0.822  0.250  1.0
  Cr  Cr2  1  0.800  0.188  0.750  1.0
  O  O3  1  0.873  0.843  0.250  1.0
  O  O4  1  0.054  0.112  0.750  1.0
  O  O5  1  0.527  0.001  0.981  1.0
  O  O6  1  0.527  0.001  0.519  1.0
  O  O7  1  0.892  0.496  0.750  1.0
  O  O8  1  0.273  0.537  0.250  1.0
[/CIF]
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The material structure described by MgCr2O6 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with two equivalent Cr(1)O4 tetrahedra, corners with two equivalent Cr(2)O4 tetrahedra, and  an edgeedge with one Cr(2)O4 tetrahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and corners with two equivalent Cr(2)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cr(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cr(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cr(1) atom. is represented by the CIF file [CIF]
data_MgCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.387
_cell_length_b   6.046
_cell_length_c   5.482
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.978
_symmetry_Int_Tables_number   1
_cell_volume   153.067
_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  0.182  0.862  0.750  1.0
  Cr  Cr1  1  0.560  0.822  0.250  1.0
  Cr  Cr2  1  0.800  0.188  0.750  1.0
  O  O3  1  0.873  0.843  0.250  1.0
  O  O4  1  0.054  0.112  0.750  1.0
  O  O5  1  0.527  0.001  0.981  1.0
  O  O6  1  0.527  0.001  0.519  1.0
  O  O7  1  0.892  0.496  0.750  1.0
  O  O8  1  0.273  0.537  0.250  1.0
[/CIF]
.