The material structure described by Fe2AsSO9 crystallizes in the triclinic P1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. As(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O5 trigonal bipyramids and corners with two equivalent Fe(2)O5 trigonal bipyramids. S(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O5 trigonal bipyramids and corners with two equivalent Fe(2)O5 trigonal bipyramids. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one As(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one As(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF card [CIF]
data_Fe2AsSO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.280
_cell_length_b   5.199
_cell_length_c   8.122
_cell_angle_alpha   103.231
_cell_angle_beta   114.189
_cell_angle_gamma   94.009
_symmetry_Int_Tables_number   1
_cell_volume   194.595
_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
  Fe  Fe0  1  0.026  0.065  0.552  1.0
  Fe  Fe1  1  0.024  0.473  0.952  1.0
  As  As2  1  0.361  0.123  0.255  1.0
  S  S3  1  0.623  0.860  0.743  1.0
  O  O4  1  0.299  0.398  0.170  1.0
  O  O5  1  0.676  0.636  0.833  1.0
  O  O6  1  0.220  0.843  0.068  1.0
  O  O7  1  0.737  0.126  0.887  1.0
  O  O8  1  0.723  0.152  0.356  1.0
  O  O9  1  0.308  0.823  0.643  1.0
  O  O10  1  0.249  0.150  0.426  1.0
  O  O11  1  0.748  0.830  0.607  1.0
  O  O12  1  0.124  0.347  0.761  1.0
[/CIF]
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The material structure described by Fe2AsSO9 crystallizes in the triclinic P1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. As(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O5 trigonal bipyramids and corners with two equivalent Fe(2)O5 trigonal bipyramids. S(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O5 trigonal bipyramids and corners with two equivalent Fe(2)O5 trigonal bipyramids. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one As(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one As(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF card [CIF]
data_Fe2AsSO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.280
_cell_length_b   5.199
_cell_length_c   8.122
_cell_angle_alpha   103.231
_cell_angle_beta   114.189
_cell_angle_gamma   94.009
_symmetry_Int_Tables_number   1
_cell_volume   194.595
_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
  Fe  Fe0  1  0.026  0.065  0.552  1.0
  Fe  Fe1  1  0.024  0.473  0.952  1.0
  As  As2  1  0.361  0.123  0.255  1.0
  S  S3  1  0.623  0.860  0.743  1.0
  O  O4  1  0.299  0.398  0.170  1.0
  O  O5  1  0.676  0.636  0.833  1.0
  O  O6  1  0.220  0.843  0.068  1.0
  O  O7  1  0.737  0.126  0.887  1.0
  O  O8  1  0.723  0.152  0.356  1.0
  O  O9  1  0.308  0.823  0.643  1.0
  O  O10  1  0.249  0.150  0.426  1.0
  O  O11  1  0.748  0.830  0.607  1.0
  O  O12  1  0.124  0.347  0.761  1.0
[/CIF]
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