The compound described by Sr8Pr4Cu9(HgO8)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1); one O(2); one O(5); one O(6); one O(7); one O(8); and two equivalent O(9,10) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(3); one O(4); one O(5); one O(6); one O(7); one O(8); and two equivalent O(9,10) atoms. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second Pr site, Pr(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(7), and two equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), one O(8), and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded to one O(2); one O(3); one O(9,10); and two equivalent O(6) atoms to form corner-sharing CuO5 square pyramids. In the fourth Cu site, Cu(4) is bonded to one O(1); one O(4); one O(9,10); and two equivalent O(6) atoms to form corner-sharing CuO5 square pyramids. In the fifth Cu site, Cu(5) is bonded in a linear geometry to two equivalent O(8) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(9,10) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent O(7) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Pr(1), one Cu(1), and one Cu(4) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Pr(1), one Cu(2), and one Cu(3) atom to form a mixture of corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Pr(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fourth O site, O(4) is bonded to two equivalent Sr(2), two equivalent Pr(2), one Cu(2), and one Cu(4) atom to form a mixture of corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(2), one Pr(1), one Pr(2), one Cu(1), and one Cu(2) atom to form a mixture of corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the sixth O site, O(6) is bonded to one Sr(1), one Sr(2), one Pr(1), one Pr(2), one Cu(3), and one Cu(4) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Cu(1), and one Hg(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Cu(2), and one Cu(5) atom. In the ninth O site, O(9,10) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Cu(3), and one Hg(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr8Pr4Cu9(HgO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.656
_cell_length_b   8.656
_cell_length_c   12.742
_cell_angle_alpha   74.222
_cell_angle_beta   74.222
_cell_angle_gamma   53.178
_symmetry_Int_Tables_number   1
_cell_volume   728.058
_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
  Sr  Sr0  1  0.579  0.068  0.218  1.0
  Sr  Sr1  1  0.068  0.579  0.218  1.0
  Sr  Sr2  1  0.824  0.312  0.218  1.0
  Sr  Sr3  1  0.312  0.824  0.218  1.0
  Sr  Sr4  1  0.421  0.932  0.782  1.0
  Sr  Sr5  1  0.932  0.421  0.782  1.0
  Sr  Sr6  1  0.688  0.176  0.782  1.0
  Sr  Sr7  1  0.176  0.688  0.782  1.0
  Pr  Pr8  1  0.500  0.000  0.500  1.0
  Pr  Pr9  1  0.000  0.500  0.500  1.0
  Pr  Pr10  1  0.749  0.251  0.500  1.0
  Pr  Pr11  1  0.251  0.749  0.500  1.0
  Cu  Cu12  1  0.410  0.410  0.361  1.0
  Cu  Cu13  1  0.909  0.909  0.365  1.0
  Cu  Cu14  1  0.659  0.659  0.361  1.0
  Cu  Cu15  1  0.160  0.160  0.361  1.0
  Cu  Cu16  1  0.341  0.341  0.639  1.0
  Cu  Cu17  1  0.840  0.840  0.639  1.0
  Cu  Cu18  1  0.590  0.590  0.639  1.0
  Cu  Cu19  1  0.091  0.091  0.635  1.0
  Cu  Cu20  1  0.000  0.000  0.000  1.0
  Hg  Hg21  1  0.249  0.249  1.000  1.0
  Hg  Hg22  1  0.500  0.500  0.000  1.0
  Hg  Hg23  1  0.751  0.751  0.000  1.0
  O  O24  1  0.283  0.283  0.369  1.0
  O  O25  1  0.783  0.783  0.368  1.0
  O  O26  1  0.532  0.532  0.369  1.0
  O  O27  1  0.033  0.033  0.368  1.0
  O  O28  1  0.659  0.157  0.368  1.0
  O  O29  1  0.157  0.659  0.368  1.0
  O  O30  1  0.908  0.408  0.369  1.0
  O  O31  1  0.408  0.908  0.369  1.0
  O  O32  1  0.217  0.217  0.632  1.0
  O  O33  1  0.717  0.717  0.631  1.0
  O  O34  1  0.468  0.468  0.631  1.0
  O  O35  1  0.967  0.967  0.632  1.0
  O  O36  1  0.592  0.092  0.631  1.0
  O  O37  1  0.092  0.592  0.631  1.0
  O  O38  1  0.843  0.341  0.632  1.0
  O  O39  1  0.341  0.843  0.632  1.0
  O  O40  1  0.458  0.458  0.167  1.0
  O  O41  1  0.963  0.963  0.150  1.0
  O  O42  1  0.709  0.709  0.167  1.0
  O  O43  1  0.208  0.208  0.167  1.0
  O  O44  1  0.291  0.291  0.833  1.0
  O  O45  1  0.792  0.792  0.833  1.0
  O  O46  1  0.542  0.542  0.833  1.0
  O  O47  1  0.037  0.037  0.850  1.0
[/CIF]
.
The compound described by Sr8Pr4Cu9(HgO8)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1); one O(2); one O(5); one O(6); one O(7); one O(8); and two equivalent O(9,10) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(3); one O(4); one O(5); one O(6); one O(7); one O(8); and two equivalent O(9,10) atoms. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second Pr site, Pr(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(7), and two equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), one O(8), and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded to one O(2); one O(3); one O(9,10); and two equivalent O(6) atoms to form corner-sharing CuO5 square pyramids. In the fourth Cu site, Cu(4) is bonded to one O(1); one O(4); one O(9,10); and two equivalent O(6) atoms to form corner-sharing CuO5 square pyramids. In the fifth Cu site, Cu(5) is bonded in a linear geometry to two equivalent O(8) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(9,10) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent O(7) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Pr(1), one Cu(1), and one Cu(4) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Pr(1), one Cu(2), and one Cu(3) atom to form a mixture of corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Pr(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fourth O site, O(4) is bonded to two equivalent Sr(2), two equivalent Pr(2), one Cu(2), and one Cu(4) atom to form a mixture of corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(2), one Pr(1), one Pr(2), one Cu(1), and one Cu(2) atom to form a mixture of corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the sixth O site, O(6) is bonded to one Sr(1), one Sr(2), one Pr(1), one Pr(2), one Cu(3), and one Cu(4) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Cu(1), and one Hg(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Cu(2), and one Cu(5) atom. In the ninth O site, O(9,10) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Cu(3), and one Hg(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr8Pr4Cu9(HgO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.656
_cell_length_b   8.656
_cell_length_c   12.742
_cell_angle_alpha   74.222
_cell_angle_beta   74.222
_cell_angle_gamma   53.178
_symmetry_Int_Tables_number   1
_cell_volume   728.058
_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
  Sr  Sr0  1  0.579  0.068  0.218  1.0
  Sr  Sr1  1  0.068  0.579  0.218  1.0
  Sr  Sr2  1  0.824  0.312  0.218  1.0
  Sr  Sr3  1  0.312  0.824  0.218  1.0
  Sr  Sr4  1  0.421  0.932  0.782  1.0
  Sr  Sr5  1  0.932  0.421  0.782  1.0
  Sr  Sr6  1  0.688  0.176  0.782  1.0
  Sr  Sr7  1  0.176  0.688  0.782  1.0
  Pr  Pr8  1  0.500  0.000  0.500  1.0
  Pr  Pr9  1  0.000  0.500  0.500  1.0
  Pr  Pr10  1  0.749  0.251  0.500  1.0
  Pr  Pr11  1  0.251  0.749  0.500  1.0
  Cu  Cu12  1  0.410  0.410  0.361  1.0
  Cu  Cu13  1  0.909  0.909  0.365  1.0
  Cu  Cu14  1  0.659  0.659  0.361  1.0
  Cu  Cu15  1  0.160  0.160  0.361  1.0
  Cu  Cu16  1  0.341  0.341  0.639  1.0
  Cu  Cu17  1  0.840  0.840  0.639  1.0
  Cu  Cu18  1  0.590  0.590  0.639  1.0
  Cu  Cu19  1  0.091  0.091  0.635  1.0
  Cu  Cu20  1  0.000  0.000  0.000  1.0
  Hg  Hg21  1  0.249  0.249  1.000  1.0
  Hg  Hg22  1  0.500  0.500  0.000  1.0
  Hg  Hg23  1  0.751  0.751  0.000  1.0
  O  O24  1  0.283  0.283  0.369  1.0
  O  O25  1  0.783  0.783  0.368  1.0
  O  O26  1  0.532  0.532  0.369  1.0
  O  O27  1  0.033  0.033  0.368  1.0
  O  O28  1  0.659  0.157  0.368  1.0
  O  O29  1  0.157  0.659  0.368  1.0
  O  O30  1  0.908  0.408  0.369  1.0
  O  O31  1  0.408  0.908  0.369  1.0
  O  O32  1  0.217  0.217  0.632  1.0
  O  O33  1  0.717  0.717  0.631  1.0
  O  O34  1  0.468  0.468  0.631  1.0
  O  O35  1  0.967  0.967  0.632  1.0
  O  O36  1  0.592  0.092  0.631  1.0
  O  O37  1  0.092  0.592  0.631  1.0
  O  O38  1  0.843  0.341  0.632  1.0
  O  O39  1  0.341  0.843  0.632  1.0
  O  O40  1  0.458  0.458  0.167  1.0
  O  O41  1  0.963  0.963  0.150  1.0
  O  O42  1  0.709  0.709  0.167  1.0
  O  O43  1  0.208  0.208  0.167  1.0
  O  O44  1  0.291  0.291  0.833  1.0
  O  O45  1  0.792  0.792  0.833  1.0
  O  O46  1  0.542  0.542  0.833  1.0
  O  O47  1  0.037  0.037  0.850  1.0
[/CIF]
.