The material structure described by Ba4CaV4Cu2F28 crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(13), one F(3), one F(4), one F(8), one F(9), two equivalent F(10), and two equivalent F(12) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(1), one F(13), one F(14), one F(2), one F(6), one F(7), two equivalent F(11), and two equivalent F(5) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to one F(11), one F(13), one F(2), one F(4), one F(5), and one F(6) atom. In the second V site, V(2) is bonded in an octahedral geometry to one F(1), one F(10), one F(12), one F(14), one F(3), and one F(9) atom. Cu(1) is bonded in a distorted square co-planar geometry to one F(13), one F(14), one F(4), one F(7), and one F(8) atom. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(2) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Ba(2), one Ca(1), and one V(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ba(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Ba(1), one V(1), and one Cu(1) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Ca(1), and one V(1) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ba(2), one Ca(1), and one V(1) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ca(1), and one Cu(1) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Ba(1) and one Cu(1) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Ba(1) and one V(2) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(2) atom. In the eleventh F site, F(11) is bonded in a 1-coordinate geometry to two equivalent Ba(2) and one V(1) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(2) atom. In the thirteenth F site, F(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one V(1), and one Cu(1) atom. In the fourteenth F site, F(14) is bonded in a 2-coordinate geometry to one Ba(2), one V(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ba4CaV4Cu2F28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.621
_cell_length_b   7.621
_cell_length_c   15.184
_cell_angle_alpha   88.698
_cell_angle_beta   88.698
_cell_angle_gamma   41.843
_symmetry_Int_Tables_number   1
_cell_volume   588.094
_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  0.096  0.264  0.623  1.0
  Ba  Ba1  1  0.265  0.107  0.125  1.0
  Ba  Ba2  1  0.736  0.904  0.377  1.0
  Ba  Ba3  1  0.893  0.735  0.875  1.0
  Ca  Ca4  1  0.579  0.421  0.000  1.0
  V  V5  1  0.147  0.100  0.875  1.0
  V  V6  1  0.900  0.853  0.125  1.0
  V  V7  1  0.103  0.144  0.378  1.0
  V  V8  1  0.856  0.897  0.622  1.0
  Cu  Cu9  1  0.503  0.502  0.750  1.0
  Cu  Cu10  1  0.498  0.497  0.250  1.0
  F  F11  1  0.398  0.898  0.297  1.0
  F  F12  1  0.179  0.590  0.037  1.0
  F  F13  1  0.589  0.161  0.544  1.0
  F  F14  1  0.126  0.710  0.234  1.0
  F  F15  1  0.641  0.040  0.026  1.0
  F  F16  1  0.927  0.087  0.096  1.0
  F  F17  1  0.491  0.615  0.137  1.0
  F  F18  1  0.509  0.377  0.358  1.0
  F  F19  1  0.064  0.932  0.602  1.0
  F  F20  1  0.290  0.874  0.766  1.0
  F  F21  1  0.623  0.491  0.642  1.0
  F  F22  1  0.068  0.936  0.398  1.0
  F  F23  1  0.352  0.991  0.469  1.0
  F  F24  1  0.859  0.638  0.148  1.0
  F  F25  1  0.913  0.073  0.904  1.0
  F  F26  1  0.362  0.141  0.852  1.0
  F  F27  1  0.137  0.358  0.349  1.0
  F  F28  1  0.410  0.821  0.963  1.0
  F  F29  1  0.594  0.114  0.204  1.0
  F  F30  1  0.839  0.411  0.456  1.0
  F  F31  1  0.102  0.602  0.703  1.0
  F  F32  1  0.385  0.509  0.863  1.0
  F  F33  1  0.702  0.126  0.728  1.0
  F  F34  1  0.642  0.863  0.651  1.0
  F  F35  1  0.009  0.648  0.531  1.0
  F  F36  1  0.960  0.359  0.974  1.0
  F  F37  1  0.886  0.406  0.796  1.0
  F  F38  1  0.874  0.298  0.272  1.0
[/CIF]
.
The material structure described by Ba4CaV4Cu2F28 crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(13), one F(3), one F(4), one F(8), one F(9), two equivalent F(10), and two equivalent F(12) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(1), one F(13), one F(14), one F(2), one F(6), one F(7), two equivalent F(11), and two equivalent F(5) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to one F(11), one F(13), one F(2), one F(4), one F(5), and one F(6) atom. In the second V site, V(2) is bonded in an octahedral geometry to one F(1), one F(10), one F(12), one F(14), one F(3), and one F(9) atom. Cu(1) is bonded in a distorted square co-planar geometry to one F(13), one F(14), one F(4), one F(7), and one F(8) atom. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(2) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Ba(2), one Ca(1), and one V(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ba(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Ba(1), one V(1), and one Cu(1) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Ca(1), and one V(1) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ba(2), one Ca(1), and one V(1) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ca(1), and one Cu(1) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Ba(1) and one Cu(1) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Ba(1) and one V(2) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(2) atom. In the eleventh F site, F(11) is bonded in a 1-coordinate geometry to two equivalent Ba(2) and one V(1) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(2) atom. In the thirteenth F site, F(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one V(1), and one Cu(1) atom. In the fourteenth F site, F(14) is bonded in a 2-coordinate geometry to one Ba(2), one V(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ba4CaV4Cu2F28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.621
_cell_length_b   7.621
_cell_length_c   15.184
_cell_angle_alpha   88.698
_cell_angle_beta   88.698
_cell_angle_gamma   41.843
_symmetry_Int_Tables_number   1
_cell_volume   588.094
_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  0.096  0.264  0.623  1.0
  Ba  Ba1  1  0.265  0.107  0.125  1.0
  Ba  Ba2  1  0.736  0.904  0.377  1.0
  Ba  Ba3  1  0.893  0.735  0.875  1.0
  Ca  Ca4  1  0.579  0.421  0.000  1.0
  V  V5  1  0.147  0.100  0.875  1.0
  V  V6  1  0.900  0.853  0.125  1.0
  V  V7  1  0.103  0.144  0.378  1.0
  V  V8  1  0.856  0.897  0.622  1.0
  Cu  Cu9  1  0.503  0.502  0.750  1.0
  Cu  Cu10  1  0.498  0.497  0.250  1.0
  F  F11  1  0.398  0.898  0.297  1.0
  F  F12  1  0.179  0.590  0.037  1.0
  F  F13  1  0.589  0.161  0.544  1.0
  F  F14  1  0.126  0.710  0.234  1.0
  F  F15  1  0.641  0.040  0.026  1.0
  F  F16  1  0.927  0.087  0.096  1.0
  F  F17  1  0.491  0.615  0.137  1.0
  F  F18  1  0.509  0.377  0.358  1.0
  F  F19  1  0.064  0.932  0.602  1.0
  F  F20  1  0.290  0.874  0.766  1.0
  F  F21  1  0.623  0.491  0.642  1.0
  F  F22  1  0.068  0.936  0.398  1.0
  F  F23  1  0.352  0.991  0.469  1.0
  F  F24  1  0.859  0.638  0.148  1.0
  F  F25  1  0.913  0.073  0.904  1.0
  F  F26  1  0.362  0.141  0.852  1.0
  F  F27  1  0.137  0.358  0.349  1.0
  F  F28  1  0.410  0.821  0.963  1.0
  F  F29  1  0.594  0.114  0.204  1.0
  F  F30  1  0.839  0.411  0.456  1.0
  F  F31  1  0.102  0.602  0.703  1.0
  F  F32  1  0.385  0.509  0.863  1.0
  F  F33  1  0.702  0.126  0.728  1.0
  F  F34  1  0.642  0.863  0.651  1.0
  F  F35  1  0.009  0.648  0.531  1.0
  F  F36  1  0.960  0.359  0.974  1.0
  F  F37  1  0.886  0.406  0.796  1.0
  F  F38  1  0.874  0.298  0.272  1.0
[/CIF]
.