The material described by Mg3Fe4(MoO4)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Mg site, Mg(2) is bonded to one O(11), one O(2), one O(5), one O(6), and one O(7) atom to form MgO5 trigonal bipyramids that share  a cornercorner with one Mo(2)O4 tetrahedra, corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(11), one O(3), and one O(6) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-68°. In the second Mo site, Mo(2) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Mg(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-55°. In the third Mo site, Mo(3) is bonded to one O(12), one O(2), one O(5), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-55°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(6), one O(7), one O(9), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Mo(3)O4 tetrahedra, corners with two equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Mg(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Mg(2)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one Mo(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mo(3), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(2), one Mo(1), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mg(2), one Mo(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mo(2) and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mo(1), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3Fe4(MoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.031
_cell_length_b   8.467
_cell_length_c   10.346
_cell_angle_alpha   104.385
_cell_angle_beta   104.884
_cell_angle_gamma   101.519
_symmetry_Int_Tables_number   1
_cell_volume   553.283
_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  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.272  0.273  0.787  1.0
  Mg  Mg2  1  0.728  0.727  0.213  1.0
  Fe  Fe3  1  0.379  0.957  0.605  1.0
  Fe  Fe4  1  0.621  0.043  0.395  1.0
  Fe  Fe5  1  0.046  0.198  0.010  1.0
  Fe  Fe6  1  0.954  0.802  0.990  1.0
  Mo  Mo7  1  0.780  0.347  0.732  1.0
  Mo  Mo8  1  0.220  0.653  0.268  1.0
  Mo  Mo9  1  0.897  0.900  0.666  1.0
  Mo  Mo10  1  0.405  0.721  0.877  1.0
  Mo  Mo11  1  0.103  0.100  0.334  1.0
  Mo  Mo12  1  0.595  0.279  0.123  1.0
  O  O13  1  0.890  0.689  0.568  1.0
  O  O14  1  0.110  0.311  0.432  1.0
  O  O15  1  0.284  0.504  0.763  1.0
  O  O16  1  0.716  0.496  0.237  1.0
  O  O17  1  0.795  0.327  0.556  1.0
  O  O18  1  0.205  0.673  0.444  1.0
  O  O19  1  0.666  0.968  0.582  1.0
  O  O20  1  0.334  0.032  0.418  1.0
  O  O21  1  0.646  0.741  0.012  1.0
  O  O22  1  0.354  0.259  0.988  1.0
  O  O23  1  0.470  0.759  0.267  1.0
  O  O24  1  0.530  0.241  0.733  1.0
  O  O25  1  0.144  0.035  0.658  1.0
  O  O26  1  0.071  0.047  0.142  1.0
  O  O27  1  0.929  0.953  0.858  1.0
  O  O28  1  0.560  0.151  0.232  1.0
  O  O29  1  0.440  0.849  0.768  1.0
  O  O30  1  0.172  0.437  0.175  1.0
  O  O31  1  0.828  0.563  0.825  1.0
  O  O32  1  0.988  0.276  0.825  1.0
  O  O33  1  0.012  0.724  0.175  1.0
  O  O34  1  0.237  0.784  0.966  1.0
  O  O35  1  0.763  0.216  0.034  1.0
  O  O36  1  0.856  0.965  0.342  1.0
[/CIF]
.
The material described by Mg3Fe4(MoO4)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Mg site, Mg(2) is bonded to one O(11), one O(2), one O(5), one O(6), and one O(7) atom to form MgO5 trigonal bipyramids that share  a cornercorner with one Mo(2)O4 tetrahedra, corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(11), one O(3), and one O(6) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-68°. In the second Mo site, Mo(2) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Mg(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-55°. In the third Mo site, Mo(3) is bonded to one O(12), one O(2), one O(5), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-55°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(6), one O(7), one O(9), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Mo(3)O4 tetrahedra, corners with two equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Mg(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Mg(2)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one Mo(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mo(3), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(2), one Mo(1), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mg(2), one Mo(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mo(2) and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mo(1), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3Fe4(MoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.031
_cell_length_b   8.467
_cell_length_c   10.346
_cell_angle_alpha   104.385
_cell_angle_beta   104.884
_cell_angle_gamma   101.519
_symmetry_Int_Tables_number   1
_cell_volume   553.283
_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  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.272  0.273  0.787  1.0
  Mg  Mg2  1  0.728  0.727  0.213  1.0
  Fe  Fe3  1  0.379  0.957  0.605  1.0
  Fe  Fe4  1  0.621  0.043  0.395  1.0
  Fe  Fe5  1  0.046  0.198  0.010  1.0
  Fe  Fe6  1  0.954  0.802  0.990  1.0
  Mo  Mo7  1  0.780  0.347  0.732  1.0
  Mo  Mo8  1  0.220  0.653  0.268  1.0
  Mo  Mo9  1  0.897  0.900  0.666  1.0
  Mo  Mo10  1  0.405  0.721  0.877  1.0
  Mo  Mo11  1  0.103  0.100  0.334  1.0
  Mo  Mo12  1  0.595  0.279  0.123  1.0
  O  O13  1  0.890  0.689  0.568  1.0
  O  O14  1  0.110  0.311  0.432  1.0
  O  O15  1  0.284  0.504  0.763  1.0
  O  O16  1  0.716  0.496  0.237  1.0
  O  O17  1  0.795  0.327  0.556  1.0
  O  O18  1  0.205  0.673  0.444  1.0
  O  O19  1  0.666  0.968  0.582  1.0
  O  O20  1  0.334  0.032  0.418  1.0
  O  O21  1  0.646  0.741  0.012  1.0
  O  O22  1  0.354  0.259  0.988  1.0
  O  O23  1  0.470  0.759  0.267  1.0
  O  O24  1  0.530  0.241  0.733  1.0
  O  O25  1  0.144  0.035  0.658  1.0
  O  O26  1  0.071  0.047  0.142  1.0
  O  O27  1  0.929  0.953  0.858  1.0
  O  O28  1  0.560  0.151  0.232  1.0
  O  O29  1  0.440  0.849  0.768  1.0
  O  O30  1  0.172  0.437  0.175  1.0
  O  O31  1  0.828  0.563  0.825  1.0
  O  O32  1  0.988  0.276  0.825  1.0
  O  O33  1  0.012  0.724  0.175  1.0
  O  O34  1  0.237  0.784  0.966  1.0
  O  O35  1  0.763  0.216  0.034  1.0
  O  O36  1  0.856  0.965  0.342  1.0
[/CIF]
.