The material described by Ba6Ca3Cu6Hg3O19 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(6), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) 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(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(5) and two equivalent O(7) atoms. In the second Hg site, Hg(2) is bonded in a distorted T-shaped geometry to one O(4), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(3), two equivalent Ca(1), one Cu(1), and one Cu(2) atom to form distorted OBa2Ca2Cu2 octahedra that share  a cornercorner with one O(7)Ba2Hg4 octahedra, corners with two equivalent O(1)Ba2Ca2Cu2 octahedra, corners with three equivalent O(2)Ba2Ca2Cu2 octahedra, corners with three equivalent O(3)Ba2Ca2Cu2 octahedra,  an edgeedge with one O(1)Ba2Ca2Cu2 octahedra,  an edgeedge with one O(2)Ba2Ca2Cu2 octahedra,  an edgeedge with one O(3)Ba2Ca2Cu2 octahedra,  a faceface with one O(2)Ba2Ca2Cu2 octahedra,  a faceface with one O(3)Ba2Ca2Cu2 octahedra, and faces with two equivalent O(1)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Ca(1), one Ca(2), one Cu(2), and one Cu(3) atom to form distorted OBa2Ca2Cu2 octahedra that share  a cornercorner with one O(7)Ba2Hg4 octahedra, corners with two equivalent O(2)Ba2Ca2Cu2 octahedra, corners with three equivalent O(1)Ba2Ca2Cu2 octahedra, corners with three equivalent O(3)Ba2Ca2Cu2 octahedra,  an edgeedge with one O(1)Ba2Ca2Cu2 octahedra, edges with two equivalent O(3)Ba2Ca2Cu2 octahedra,  a faceface with one O(1)Ba2Ca2Cu2 octahedra,  a faceface with one O(3)Ba2Ca2Cu2 octahedra, and faces with two equivalent O(2)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to one Ba(2), one Ba(3), one Ca(1), one Ca(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), 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), two equivalent Ba(1), and one Hg(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Hg(2) atom. In the seventh O site, O(7) is bonded to two equivalent Ba(1), two equivalent Hg(1), and two equivalent Hg(2) atoms to form distorted OBa2Hg4 octahedra that share corners with two equivalent O(7)Ba2Hg4 octahedra, corners with four equivalent O(1)Ba2Ca2Cu2 octahedra, and corners with four equivalent O(2)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. is represented by the CIF file [CIF]
data_Ba6Ca3Cu6Hg3O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.663
_cell_length_b   8.663
_cell_length_c   14.014
_cell_angle_alpha   68.173
_cell_angle_beta   68.173
_cell_angle_gamma   36.710
_symmetry_Int_Tables_number   1
_cell_volume   578.368
_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  0.569  0.569  0.792  1.0
  Ba  Ba1  1  0.907  0.907  0.781  1.0
  Ba  Ba2  1  0.240  0.240  0.780  1.0
  Ba  Ba3  1  0.760  0.760  0.220  1.0
  Ba  Ba4  1  0.093  0.093  0.219  1.0
  Ba  Ba5  1  0.431  0.431  0.208  1.0
  Ca  Ca6  1  0.666  0.666  0.502  1.0
  Ca  Ca7  1  0.000  0.000  0.500  1.0
  Ca  Ca8  1  0.334  0.334  0.498  1.0
  Cu  Cu9  1  0.792  0.792  0.622  1.0
  Cu  Cu10  1  0.125  0.125  0.624  1.0
  Cu  Cu11  1  0.460  0.460  0.622  1.0
  Cu  Cu12  1  0.875  0.875  0.376  1.0
  Cu  Cu13  1  0.208  0.208  0.378  1.0
  Cu  Cu14  1  0.540  0.540  0.378  1.0
  Hg  Hg15  1  0.000  0.000  0.000  1.0
  Hg  Hg16  1  0.338  0.338  0.000  1.0
  Hg  Hg17  1  0.662  0.662  1.000  1.0
  O  O18  1  0.962  0.459  0.621  1.0
  O  O19  1  0.291  0.794  0.621  1.0
  O  O20  1  0.626  0.126  0.622  1.0
  O  O21  1  0.459  0.962  0.621  1.0
  O  O22  1  0.794  0.291  0.621  1.0
  O  O23  1  0.126  0.626  0.622  1.0
  O  O24  1  0.038  0.541  0.379  1.0
  O  O25  1  0.374  0.874  0.378  1.0
  O  O26  1  0.709  0.206  0.379  1.0
  O  O27  1  0.541  0.038  0.379  1.0
  O  O28  1  0.874  0.374  0.378  1.0
  O  O29  1  0.206  0.709  0.379  1.0
  O  O30  1  0.723  0.723  0.842  1.0
  O  O31  1  0.053  0.053  0.840  1.0
  O  O32  1  0.382  0.382  0.842  1.0
  O  O33  1  0.947  0.947  0.160  1.0
  O  O34  1  0.277  0.277  0.158  1.0
  O  O35  1  0.618  0.618  0.158  1.0
  O  O36  1  0.500  0.500  0.000  1.0
[/CIF]
.
The material described by Ba6Ca3Cu6Hg3O19 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(6), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) 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(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent O(5) and two equivalent O(7) atoms. In the second Hg site, Hg(2) is bonded in a distorted T-shaped geometry to one O(4), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(3), two equivalent Ca(1), one Cu(1), and one Cu(2) atom to form distorted OBa2Ca2Cu2 octahedra that share  a cornercorner with one O(7)Ba2Hg4 octahedra, corners with two equivalent O(1)Ba2Ca2Cu2 octahedra, corners with three equivalent O(2)Ba2Ca2Cu2 octahedra, corners with three equivalent O(3)Ba2Ca2Cu2 octahedra,  an edgeedge with one O(1)Ba2Ca2Cu2 octahedra,  an edgeedge with one O(2)Ba2Ca2Cu2 octahedra,  an edgeedge with one O(3)Ba2Ca2Cu2 octahedra,  a faceface with one O(2)Ba2Ca2Cu2 octahedra,  a faceface with one O(3)Ba2Ca2Cu2 octahedra, and faces with two equivalent O(1)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Ca(1), one Ca(2), one Cu(2), and one Cu(3) atom to form distorted OBa2Ca2Cu2 octahedra that share  a cornercorner with one O(7)Ba2Hg4 octahedra, corners with two equivalent O(2)Ba2Ca2Cu2 octahedra, corners with three equivalent O(1)Ba2Ca2Cu2 octahedra, corners with three equivalent O(3)Ba2Ca2Cu2 octahedra,  an edgeedge with one O(1)Ba2Ca2Cu2 octahedra, edges with two equivalent O(3)Ba2Ca2Cu2 octahedra,  a faceface with one O(1)Ba2Ca2Cu2 octahedra,  a faceface with one O(3)Ba2Ca2Cu2 octahedra, and faces with two equivalent O(2)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to one Ba(2), one Ba(3), one Ca(1), one Ca(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), 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), two equivalent Ba(1), and one Hg(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Hg(2) atom. In the seventh O site, O(7) is bonded to two equivalent Ba(1), two equivalent Hg(1), and two equivalent Hg(2) atoms to form distorted OBa2Hg4 octahedra that share corners with two equivalent O(7)Ba2Hg4 octahedra, corners with four equivalent O(1)Ba2Ca2Cu2 octahedra, and corners with four equivalent O(2)Ba2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. is represented by the CIF file [CIF]
data_Ba6Ca3Cu6Hg3O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.663
_cell_length_b   8.663
_cell_length_c   14.014
_cell_angle_alpha   68.173
_cell_angle_beta   68.173
_cell_angle_gamma   36.710
_symmetry_Int_Tables_number   1
_cell_volume   578.368
_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  0.569  0.569  0.792  1.0
  Ba  Ba1  1  0.907  0.907  0.781  1.0
  Ba  Ba2  1  0.240  0.240  0.780  1.0
  Ba  Ba3  1  0.760  0.760  0.220  1.0
  Ba  Ba4  1  0.093  0.093  0.219  1.0
  Ba  Ba5  1  0.431  0.431  0.208  1.0
  Ca  Ca6  1  0.666  0.666  0.502  1.0
  Ca  Ca7  1  0.000  0.000  0.500  1.0
  Ca  Ca8  1  0.334  0.334  0.498  1.0
  Cu  Cu9  1  0.792  0.792  0.622  1.0
  Cu  Cu10  1  0.125  0.125  0.624  1.0
  Cu  Cu11  1  0.460  0.460  0.622  1.0
  Cu  Cu12  1  0.875  0.875  0.376  1.0
  Cu  Cu13  1  0.208  0.208  0.378  1.0
  Cu  Cu14  1  0.540  0.540  0.378  1.0
  Hg  Hg15  1  0.000  0.000  0.000  1.0
  Hg  Hg16  1  0.338  0.338  0.000  1.0
  Hg  Hg17  1  0.662  0.662  1.000  1.0
  O  O18  1  0.962  0.459  0.621  1.0
  O  O19  1  0.291  0.794  0.621  1.0
  O  O20  1  0.626  0.126  0.622  1.0
  O  O21  1  0.459  0.962  0.621  1.0
  O  O22  1  0.794  0.291  0.621  1.0
  O  O23  1  0.126  0.626  0.622  1.0
  O  O24  1  0.038  0.541  0.379  1.0
  O  O25  1  0.374  0.874  0.378  1.0
  O  O26  1  0.709  0.206  0.379  1.0
  O  O27  1  0.541  0.038  0.379  1.0
  O  O28  1  0.874  0.374  0.378  1.0
  O  O29  1  0.206  0.709  0.379  1.0
  O  O30  1  0.723  0.723  0.842  1.0
  O  O31  1  0.053  0.053  0.840  1.0
  O  O32  1  0.382  0.382  0.842  1.0
  O  O33  1  0.947  0.947  0.160  1.0
  O  O34  1  0.277  0.277  0.158  1.0
  O  O35  1  0.618  0.618  0.158  1.0
  O  O36  1  0.500  0.500  0.000  1.0
[/CIF]
.