The material described by Ba10Cu5Hg5O21 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(3), one O(4), one O(6), one O(7), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(10), and two equivalent O(7) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(10), one O(6), one O(7), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(11) and two equivalent O(6) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(10), one O(11), one O(7), and one O(8) atom. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted T-shaped geometry to one O(12), one O(2), and one O(3) atom. In the second Hg site, Hg(2) is bonded in a distorted T-shaped geometry to one O(1), one O(12), and one O(4) atom. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent O(5) atoms. There are twelve 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(4), one Ba(5), and one Hg(2) 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(5), and one Hg(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(5), and one Hg(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Hg(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Ba(5), and one Hg(3) atom. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(3), one Ba(4), one Ba(5), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(12)Ba2Hg4 octahedra,  a cornercorner with one O(6)Ba4Cu2 octahedra,  a cornercorner with one O(7)Ba4Cu2 octahedra,  an edgeedge with one O(7)Ba4Cu2 octahedra,  an edgeedge with one O(8)Ba4Cu2 octahedra,  a faceface with one O(10)Ba4Cu2 octahedra,  a faceface with one O(9)Ba4Cu2 octahedra, and faces with two equivalent O(11)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the seventh O site, O(7) is bonded to one Ba(1), one Ba(5), two equivalent Ba(2), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(12)Ba2Hg4 octahedra,  a cornercorner with one O(6)Ba4Cu2 octahedra,  a cornercorner with one O(8)Ba4Cu2 octahedra,  an edgeedge with one O(6)Ba4Cu2 octahedra,  an edgeedge with one O(7)Ba4Cu2 octahedra,  a faceface with one O(11)Ba4Cu2 octahedra,  a faceface with one O(9)Ba4Cu2 octahedra, and faces with two equivalent O(10)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-43°. In the eighth O site, O(8) is bonded to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Cu(3) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O(9) is bonded to two equivalent Ba(1), two equivalent Ba(5), and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(12)Ba2Hg4 octahedra, corners with two equivalent O(10)Ba4Cu2 octahedra, edges with two equivalent O(11)Ba4Cu2 octahedra, faces with two equivalent O(6)Ba4Cu2 octahedra, and faces with two equivalent O(7)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the tenth O site, O(10) is bonded to one Ba(3), one Ba(4), two equivalent Ba(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eleventh O site, O(11) is bonded to one Ba(1), one Ba(3), one Ba(4), one Ba(5), one Cu(2), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(12)Ba2Hg4 octahedra,  a cornercorner with one O(10)Ba4Cu2 octahedra,  a cornercorner with one O(11)Ba4Cu2 octahedra,  an edgeedge with one O(10)Ba4Cu2 octahedra,  an edgeedge with one O(9)Ba4Cu2 octahedra,  a faceface with one O(7)Ba4Cu2 octahedra,  a faceface with one O(8)Ba4Cu2 octahedra, and faces with two equivalent O(6)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the twelfth O site, O(12) is bonded to two equivalent Ba(1), two equivalent Hg(1), and two equivalent Hg(2) atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. is represented by the CIF file [CIF]
data_Ba10Cu5Hg5O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.667
_cell_length_b   8.677
_cell_length_c   10.481
_cell_angle_alpha   99.505
_cell_angle_beta   109.291
_cell_angle_gamma   90.057
_symmetry_Int_Tables_number   1
_cell_volume   732.480
_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  0.388  0.445  0.722  1.0
  Ba  Ba1  1  0.581  0.041  0.704  1.0
  Ba  Ba2  1  0.981  0.241  0.704  1.0
  Ba  Ba3  1  0.184  0.841  0.704  1.0
  Ba  Ba4  1  0.782  0.639  0.703  1.0
  Ba  Ba5  1  0.218  0.361  0.297  1.0
  Ba  Ba6  1  0.419  0.959  0.296  1.0
  Ba  Ba7  1  0.816  0.159  0.296  1.0
  Ba  Ba8  1  0.019  0.759  0.296  1.0
  Ba  Ba9  1  0.612  0.555  0.278  1.0
  Cu  Cu10  1  0.402  0.696  0.500  1.0
  Cu  Cu11  1  0.598  0.304  0.500  1.0
  Cu  Cu12  1  0.000  0.500  0.500  1.0
  Cu  Cu13  1  0.202  0.103  0.502  1.0
  Cu  Cu14  1  0.798  0.897  0.498  1.0
  Hg  Hg15  1  0.211  0.596  1.000  1.0
  Hg  Hg16  1  0.403  0.211  0.000  1.0
  Hg  Hg17  1  0.789  0.404  0.000  1.0
  Hg  Hg18  1  0.000  0.000  0.000  1.0
  Hg  Hg19  1  0.597  0.789  1.000  1.0
  O  O20  1  0.519  0.763  0.790  1.0
  O  O21  1  0.721  0.356  0.791  1.0
  O  O22  1  0.111  0.560  0.791  1.0
  O  O23  1  0.314  0.154  0.791  1.0
  O  O24  1  0.918  0.958  0.794  1.0
  O  O25  1  0.279  0.644  0.209  1.0
  O  O26  1  0.481  0.237  0.210  1.0
  O  O27  1  0.889  0.440  0.209  1.0
  O  O28  1  0.082  0.042  0.206  1.0
  O  O29  1  0.686  0.846  0.209  1.0
  O  O30  1  0.195  0.603  0.499  1.0
  O  O31  1  0.403  0.196  0.499  1.0
  O  O32  1  0.805  0.397  0.501  1.0
  O  O33  1  0.000  0.000  0.500  1.0
  O  O34  1  0.597  0.804  0.501  1.0
  O  O35  1  0.500  0.500  0.500  1.0
  O  O36  1  0.701  0.099  0.500  1.0
  O  O37  1  0.098  0.298  0.499  1.0
  O  O38  1  0.299  0.901  0.500  1.0
  O  O39  1  0.902  0.702  0.501  1.0
  O  O40  1  0.500  0.500  0.000  1.0
[/CIF]
.
The material described by Ba10Cu5Hg5O21 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(3), one O(4), one O(6), one O(7), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(10), and two equivalent O(7) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(10), one O(6), one O(7), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(11) and two equivalent O(6) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(10), one O(11), one O(7), and one O(8) atom. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted T-shaped geometry to one O(12), one O(2), and one O(3) atom. In the second Hg site, Hg(2) is bonded in a distorted T-shaped geometry to one O(1), one O(12), and one O(4) atom. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent O(5) atoms. There are twelve 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(4), one Ba(5), and one Hg(2) 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(5), and one Hg(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(5), and one Hg(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Hg(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Ba(5), and one Hg(3) atom. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(3), one Ba(4), one Ba(5), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(12)Ba2Hg4 octahedra,  a cornercorner with one O(6)Ba4Cu2 octahedra,  a cornercorner with one O(7)Ba4Cu2 octahedra,  an edgeedge with one O(7)Ba4Cu2 octahedra,  an edgeedge with one O(8)Ba4Cu2 octahedra,  a faceface with one O(10)Ba4Cu2 octahedra,  a faceface with one O(9)Ba4Cu2 octahedra, and faces with two equivalent O(11)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the seventh O site, O(7) is bonded to one Ba(1), one Ba(5), two equivalent Ba(2), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(12)Ba2Hg4 octahedra,  a cornercorner with one O(6)Ba4Cu2 octahedra,  a cornercorner with one O(8)Ba4Cu2 octahedra,  an edgeedge with one O(6)Ba4Cu2 octahedra,  an edgeedge with one O(7)Ba4Cu2 octahedra,  a faceface with one O(11)Ba4Cu2 octahedra,  a faceface with one O(9)Ba4Cu2 octahedra, and faces with two equivalent O(10)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-43°. In the eighth O site, O(8) is bonded to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Cu(3) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O(9) is bonded to two equivalent Ba(1), two equivalent Ba(5), and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(12)Ba2Hg4 octahedra, corners with two equivalent O(10)Ba4Cu2 octahedra, edges with two equivalent O(11)Ba4Cu2 octahedra, faces with two equivalent O(6)Ba4Cu2 octahedra, and faces with two equivalent O(7)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the tenth O site, O(10) is bonded to one Ba(3), one Ba(4), two equivalent Ba(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eleventh O site, O(11) is bonded to one Ba(1), one Ba(3), one Ba(4), one Ba(5), one Cu(2), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(12)Ba2Hg4 octahedra,  a cornercorner with one O(10)Ba4Cu2 octahedra,  a cornercorner with one O(11)Ba4Cu2 octahedra,  an edgeedge with one O(10)Ba4Cu2 octahedra,  an edgeedge with one O(9)Ba4Cu2 octahedra,  a faceface with one O(7)Ba4Cu2 octahedra,  a faceface with one O(8)Ba4Cu2 octahedra, and faces with two equivalent O(6)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the twelfth O site, O(12) is bonded to two equivalent Ba(1), two equivalent Hg(1), and two equivalent Hg(2) atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. is represented by the CIF file [CIF]
data_Ba10Cu5Hg5O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.667
_cell_length_b   8.677
_cell_length_c   10.481
_cell_angle_alpha   99.505
_cell_angle_beta   109.291
_cell_angle_gamma   90.057
_symmetry_Int_Tables_number   1
_cell_volume   732.480
_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  0.388  0.445  0.722  1.0
  Ba  Ba1  1  0.581  0.041  0.704  1.0
  Ba  Ba2  1  0.981  0.241  0.704  1.0
  Ba  Ba3  1  0.184  0.841  0.704  1.0
  Ba  Ba4  1  0.782  0.639  0.703  1.0
  Ba  Ba5  1  0.218  0.361  0.297  1.0
  Ba  Ba6  1  0.419  0.959  0.296  1.0
  Ba  Ba7  1  0.816  0.159  0.296  1.0
  Ba  Ba8  1  0.019  0.759  0.296  1.0
  Ba  Ba9  1  0.612  0.555  0.278  1.0
  Cu  Cu10  1  0.402  0.696  0.500  1.0
  Cu  Cu11  1  0.598  0.304  0.500  1.0
  Cu  Cu12  1  0.000  0.500  0.500  1.0
  Cu  Cu13  1  0.202  0.103  0.502  1.0
  Cu  Cu14  1  0.798  0.897  0.498  1.0
  Hg  Hg15  1  0.211  0.596  1.000  1.0
  Hg  Hg16  1  0.403  0.211  0.000  1.0
  Hg  Hg17  1  0.789  0.404  0.000  1.0
  Hg  Hg18  1  0.000  0.000  0.000  1.0
  Hg  Hg19  1  0.597  0.789  1.000  1.0
  O  O20  1  0.519  0.763  0.790  1.0
  O  O21  1  0.721  0.356  0.791  1.0
  O  O22  1  0.111  0.560  0.791  1.0
  O  O23  1  0.314  0.154  0.791  1.0
  O  O24  1  0.918  0.958  0.794  1.0
  O  O25  1  0.279  0.644  0.209  1.0
  O  O26  1  0.481  0.237  0.210  1.0
  O  O27  1  0.889  0.440  0.209  1.0
  O  O28  1  0.082  0.042  0.206  1.0
  O  O29  1  0.686  0.846  0.209  1.0
  O  O30  1  0.195  0.603  0.499  1.0
  O  O31  1  0.403  0.196  0.499  1.0
  O  O32  1  0.805  0.397  0.501  1.0
  O  O33  1  0.000  0.000  0.500  1.0
  O  O34  1  0.597  0.804  0.501  1.0
  O  O35  1  0.500  0.500  0.500  1.0
  O  O36  1  0.701  0.099  0.500  1.0
  O  O37  1  0.098  0.298  0.499  1.0
  O  O38  1  0.299  0.901  0.500  1.0
  O  O39  1  0.902  0.702  0.501  1.0
  O  O40  1  0.500  0.500  0.000  1.0
[/CIF]
.