The compound described by Ba8Cu4Hg4O17 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(5), one O(6), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(4), one O(5), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. Hg(1) is bonded in a distorted T-shaped geometry to one O(1), one O(2), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Hg(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Hg(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(7)Ba2Hg4 octahedra, corners with two equivalent O(3)Ba4Cu2 octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra,  a faceface with one O(4)Ba4Cu2 octahedra,  a faceface with one O(5)Ba4Cu2 octahedra, and faces with two equivalent O(6)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Cu(1) atoms to form a mixture of distorted corner, face, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Ba(2), two equivalent Ba(4), and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(7)Ba2Hg4 octahedra, corners with two equivalent O(4)Ba4Cu2 octahedra, edges with two equivalent O(6)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and two equivalent Cu(2) atoms to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(7)Ba2Hg4 octahedra, corners with two equivalent O(6)Ba4Cu2 octahedra,  an edgeedge with one O(4)Ba4Cu2 octahedra,  an edgeedge with one O(5)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the seventh O site, O(7) is bonded to two equivalent Ba(2) and four equivalent Hg(1) atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 42°. is represented by the CIF card [CIF]
data_Ba8Cu4Hg4O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.666
_cell_length_b   8.666
_cell_length_c   10.424
_cell_angle_alpha   70.586
_cell_angle_beta   70.586
_cell_angle_gamma   53.113
_symmetry_Int_Tables_number   1
_cell_volume   581.375
_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
  Ba  Ba0  1  0.573  0.573  0.206  1.0
  Ba  Ba1  1  0.070  0.070  0.221  1.0
  Ba  Ba2  1  0.323  0.323  0.208  1.0
  Ba  Ba3  1  0.823  0.823  0.207  1.0
  Ba  Ba4  1  0.677  0.677  0.792  1.0
  Ba  Ba5  1  0.177  0.177  0.793  1.0
  Ba  Ba6  1  0.427  0.427  0.794  1.0
  Ba  Ba7  1  0.930  0.930  0.779  1.0
  Cu  Cu8  1  0.248  0.752  0.000  1.0
  Cu  Cu9  1  0.752  0.248  0.000  1.0
  Cu  Cu10  1  0.000  0.500  0.000  1.0
  Cu  Cu11  1  0.500  0.000  0.000  1.0
  Hg  Hg12  1  0.364  0.879  0.500  1.0
  Hg  Hg13  1  0.879  0.364  0.500  1.0
  Hg  Hg14  1  0.121  0.636  0.500  1.0
  Hg  Hg15  1  0.636  0.121  0.500  1.0
  O  O16  1  0.180  0.672  0.289  1.0
  O  O17  1  0.672  0.180  0.289  1.0
  O  O18  1  0.925  0.434  0.289  1.0
  O  O19  1  0.434  0.925  0.289  1.0
  O  O20  1  0.328  0.820  0.711  1.0
  O  O21  1  0.820  0.328  0.711  1.0
  O  O22  1  0.075  0.566  0.711  1.0
  O  O23  1  0.566  0.075  0.711  1.0
  O  O24  1  0.378  0.873  0.999  1.0
  O  O25  1  0.873  0.378  0.999  1.0
  O  O26  1  0.127  0.622  0.001  1.0
  O  O27  1  0.622  0.127  0.001  1.0
  O  O28  1  0.500  0.500  0.000  1.0
  O  O29  1  0.000  0.000  0.000  1.0
  O  O30  1  0.251  0.251  0.999  1.0
  O  O31  1  0.749  0.749  0.001  1.0
  O  O32  1  0.000  0.000  0.500  1.0
[/CIF]
.
The compound described by Ba8Cu4Hg4O17 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(5), one O(6), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(4), one O(5), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. Hg(1) is bonded in a distorted T-shaped geometry to one O(1), one O(2), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Hg(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Hg(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(7)Ba2Hg4 octahedra, corners with two equivalent O(3)Ba4Cu2 octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra,  a faceface with one O(4)Ba4Cu2 octahedra,  a faceface with one O(5)Ba4Cu2 octahedra, and faces with two equivalent O(6)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Cu(1) atoms to form a mixture of distorted corner, face, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Ba(2), two equivalent Ba(4), and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(7)Ba2Hg4 octahedra, corners with two equivalent O(4)Ba4Cu2 octahedra, edges with two equivalent O(6)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and two equivalent Cu(2) atoms to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(7)Ba2Hg4 octahedra, corners with two equivalent O(6)Ba4Cu2 octahedra,  an edgeedge with one O(4)Ba4Cu2 octahedra,  an edgeedge with one O(5)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the seventh O site, O(7) is bonded to two equivalent Ba(2) and four equivalent Hg(1) atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 42°. is represented by the CIF card [CIF]
data_Ba8Cu4Hg4O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.666
_cell_length_b   8.666
_cell_length_c   10.424
_cell_angle_alpha   70.586
_cell_angle_beta   70.586
_cell_angle_gamma   53.113
_symmetry_Int_Tables_number   1
_cell_volume   581.375
_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
  Ba  Ba0  1  0.573  0.573  0.206  1.0
  Ba  Ba1  1  0.070  0.070  0.221  1.0
  Ba  Ba2  1  0.323  0.323  0.208  1.0
  Ba  Ba3  1  0.823  0.823  0.207  1.0
  Ba  Ba4  1  0.677  0.677  0.792  1.0
  Ba  Ba5  1  0.177  0.177  0.793  1.0
  Ba  Ba6  1  0.427  0.427  0.794  1.0
  Ba  Ba7  1  0.930  0.930  0.779  1.0
  Cu  Cu8  1  0.248  0.752  0.000  1.0
  Cu  Cu9  1  0.752  0.248  0.000  1.0
  Cu  Cu10  1  0.000  0.500  0.000  1.0
  Cu  Cu11  1  0.500  0.000  0.000  1.0
  Hg  Hg12  1  0.364  0.879  0.500  1.0
  Hg  Hg13  1  0.879  0.364  0.500  1.0
  Hg  Hg14  1  0.121  0.636  0.500  1.0
  Hg  Hg15  1  0.636  0.121  0.500  1.0
  O  O16  1  0.180  0.672  0.289  1.0
  O  O17  1  0.672  0.180  0.289  1.0
  O  O18  1  0.925  0.434  0.289  1.0
  O  O19  1  0.434  0.925  0.289  1.0
  O  O20  1  0.328  0.820  0.711  1.0
  O  O21  1  0.820  0.328  0.711  1.0
  O  O22  1  0.075  0.566  0.711  1.0
  O  O23  1  0.566  0.075  0.711  1.0
  O  O24  1  0.378  0.873  0.999  1.0
  O  O25  1  0.873  0.378  0.999  1.0
  O  O26  1  0.127  0.622  0.001  1.0
  O  O27  1  0.622  0.127  0.001  1.0
  O  O28  1  0.500  0.500  0.000  1.0
  O  O29  1  0.000  0.000  0.000  1.0
  O  O30  1  0.251  0.251  0.999  1.0
  O  O31  1  0.749  0.749  0.001  1.0
  O  O32  1  0.000  0.000  0.500  1.0
[/CIF]
.