The material structure described by MoFeHSeO7 crystallizes in the monoclinic C2/c space group. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms to form edge-sharing FeO6 octahedra. H(1) is bonded in a single-bond geometry to one O(1) atom. Se(1) is bonded in a trigonal non-coplanar geometry to one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Mo(1) and two equivalent H(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Mo(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mo(1), one Fe(1), and one Se(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Se(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeMoHSeO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.459
_cell_length_b   10.459
_cell_length_c   13.770
_cell_angle_alpha   49.952
_cell_angle_beta   49.952
_cell_angle_gamma   30.887
_symmetry_Int_Tables_number   1
_cell_volume   575.762
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.616  0.917  0.378  1.0
  Fe  Fe1  1  0.083  0.384  0.122  1.0
  Fe  Fe2  1  0.384  0.083  0.622  1.0
  Fe  Fe3  1  0.917  0.616  0.878  1.0
  Mo  Mo4  1  0.042  0.750  0.409  1.0
  Mo  Mo5  1  0.250  0.958  0.091  1.0
  Mo  Mo6  1  0.958  0.250  0.591  1.0
  Mo  Mo7  1  0.750  0.042  0.909  1.0
  H  H8  1  0.765  0.296  0.268  1.0
  H  H9  1  0.704  0.235  0.232  1.0
  H  H10  1  0.235  0.704  0.732  1.0
  H  H11  1  0.296  0.765  0.768  1.0
  Se  Se12  1  0.228  0.523  0.176  1.0
  Se  Se13  1  0.477  0.772  0.324  1.0
  Se  Se14  1  0.772  0.477  0.824  1.0
  Se  Se15  1  0.523  0.228  0.676  1.0
  O  O16  1  0.838  0.162  0.250  1.0
  O  O17  1  0.162  0.838  0.750  1.0
  O  O18  1  0.004  0.866  0.485  1.0
  O  O19  1  0.134  0.996  0.015  1.0
  O  O20  1  0.996  0.134  0.515  1.0
  O  O21  1  0.866  0.004  0.985  1.0
  O  O22  1  0.302  0.698  0.250  1.0
  O  O23  1  0.698  0.302  0.750  1.0
  O  O24  1  0.233  0.427  0.497  1.0
  O  O25  1  0.573  0.767  0.003  1.0
  O  O26  1  0.767  0.573  0.503  1.0
  O  O27  1  0.427  0.233  0.997  1.0
  O  O28  1  0.703  0.921  0.475  1.0
  O  O29  1  0.079  0.297  0.025  1.0
  O  O30  1  0.297  0.079  0.525  1.0
  O  O31  1  0.921  0.703  0.975  1.0
  O  O32  1  0.984  0.728  0.284  1.0
  O  O33  1  0.272  0.016  0.216  1.0
  O  O34  1  0.016  0.272  0.716  1.0
  O  O35  1  0.728  0.984  0.784  1.0
  O  O36  1  0.478  0.254  0.254  1.0
  O  O37  1  0.746  0.522  0.246  1.0
  O  O38  1  0.522  0.746  0.746  1.0
  O  O39  1  0.254  0.478  0.754  1.0
  O  O40  1  0.103  0.448  0.215  1.0
  O  O41  1  0.552  0.897  0.285  1.0
  O  O42  1  0.897  0.552  0.785  1.0
  O  O43  1  0.448  0.103  0.715  1.0
[/CIF]
.
The material structure described by MoFeHSeO7 crystallizes in the monoclinic C2/c space group. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms to form edge-sharing FeO6 octahedra. H(1) is bonded in a single-bond geometry to one O(1) atom. Se(1) is bonded in a trigonal non-coplanar geometry to one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Mo(1) and two equivalent H(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Mo(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mo(1), one Fe(1), and one Se(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Se(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeMoHSeO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.459
_cell_length_b   10.459
_cell_length_c   13.770
_cell_angle_alpha   49.952
_cell_angle_beta   49.952
_cell_angle_gamma   30.887
_symmetry_Int_Tables_number   1
_cell_volume   575.762
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.616  0.917  0.378  1.0
  Fe  Fe1  1  0.083  0.384  0.122  1.0
  Fe  Fe2  1  0.384  0.083  0.622  1.0
  Fe  Fe3  1  0.917  0.616  0.878  1.0
  Mo  Mo4  1  0.042  0.750  0.409  1.0
  Mo  Mo5  1  0.250  0.958  0.091  1.0
  Mo  Mo6  1  0.958  0.250  0.591  1.0
  Mo  Mo7  1  0.750  0.042  0.909  1.0
  H  H8  1  0.765  0.296  0.268  1.0
  H  H9  1  0.704  0.235  0.232  1.0
  H  H10  1  0.235  0.704  0.732  1.0
  H  H11  1  0.296  0.765  0.768  1.0
  Se  Se12  1  0.228  0.523  0.176  1.0
  Se  Se13  1  0.477  0.772  0.324  1.0
  Se  Se14  1  0.772  0.477  0.824  1.0
  Se  Se15  1  0.523  0.228  0.676  1.0
  O  O16  1  0.838  0.162  0.250  1.0
  O  O17  1  0.162  0.838  0.750  1.0
  O  O18  1  0.004  0.866  0.485  1.0
  O  O19  1  0.134  0.996  0.015  1.0
  O  O20  1  0.996  0.134  0.515  1.0
  O  O21  1  0.866  0.004  0.985  1.0
  O  O22  1  0.302  0.698  0.250  1.0
  O  O23  1  0.698  0.302  0.750  1.0
  O  O24  1  0.233  0.427  0.497  1.0
  O  O25  1  0.573  0.767  0.003  1.0
  O  O26  1  0.767  0.573  0.503  1.0
  O  O27  1  0.427  0.233  0.997  1.0
  O  O28  1  0.703  0.921  0.475  1.0
  O  O29  1  0.079  0.297  0.025  1.0
  O  O30  1  0.297  0.079  0.525  1.0
  O  O31  1  0.921  0.703  0.975  1.0
  O  O32  1  0.984  0.728  0.284  1.0
  O  O33  1  0.272  0.016  0.216  1.0
  O  O34  1  0.016  0.272  0.716  1.0
  O  O35  1  0.728  0.984  0.784  1.0
  O  O36  1  0.478  0.254  0.254  1.0
  O  O37  1  0.746  0.522  0.246  1.0
  O  O38  1  0.522  0.746  0.746  1.0
  O  O39  1  0.254  0.478  0.754  1.0
  O  O40  1  0.103  0.448  0.215  1.0
  O  O41  1  0.552  0.897  0.285  1.0
  O  O42  1  0.897  0.552  0.785  1.0
  O  O43  1  0.448  0.103  0.715  1.0
[/CIF]
.