The crystal structure described by Ba6Ca11I34 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one I(15), one I(17), one I(2), one I(4), and two equivalent I(8) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one I(13), one I(14), one I(17), one I(3), one I(5), one I(8), and one I(9) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one I(1), one I(11), one I(13), one I(15), one I(16), and one I(4) atom. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent I(10), two equivalent I(13), and two equivalent I(3) atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the second Ca site, Ca(2) is bonded to one I(1), one I(10), one I(13), one I(15), one I(4), and one I(5) atom to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. In the third Ca site, Ca(3) is bonded to one I(1), one I(12), one I(16), one I(5), one I(6), and one I(8) atom to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 11-63°. In the fourth Ca site, Ca(4) is bonded to one I(11), one I(2), one I(3), one I(4), one I(7), and one I(9) atom to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 23-55°. In the fifth Ca site, Ca(5) is bonded to one I(12), one I(14), one I(17), one I(2), one I(6), and one I(7) atom to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 11-44°. In the sixth Ca site, Ca(6) is bonded to one I(10), one I(11), one I(12), one I(14), one I(16), and one I(9) atom to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. There are seventeen inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(3), one Ca(2), and one Ca(3) atom. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(4), and one Ca(5) atom. In the third I site, I(3) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ca(1), and one Ca(4) atom. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ca(2), and one Ca(4) atom. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ca(2), and one Ca(3) atom. In the sixth I site, I(6) is bonded in a distorted bent 150 degrees geometry to one Ca(3) and one Ca(5) atom. In the seventh I site, I(7) is bonded in a bent 150 degrees geometry to one Ca(4) and one Ca(5) atom. In the eighth I site, I(8) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ca(3) atom. In the ninth I site, I(9) is bonded in a distorted L-shaped geometry to one Ba(2), one Ca(4), and one Ca(6) atom. In the tenth I site, I(10) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Ca(6) atom. In the eleventh I site, I(11) is bonded in a 3-coordinate geometry to one Ba(3), one Ca(4), and one Ca(6) atom. In the twelfth I site, I(12) is bonded in a T-shaped geometry to one Ca(3), one Ca(5), and one Ca(6) atom. In the thirteenth I site, I(13) is bonded to one Ba(2), one Ba(3), one Ca(1), and one Ca(2) atom to form corner-sharing IBa2Ca2 trigonal pyramids. In the fourteenth I site, I(14) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ca(5), and one Ca(6) atom. In the fifteenth I site, I(15) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), and one Ca(2) atom. In the sixteenth I site, I(16) is bonded in a distorted T-shaped geometry to one Ba(3), one Ca(3), and one Ca(6) atom. In the seventeenth I site, I(17) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ca(5) atom. is represented by the CIF card [CIF]
data_Ba6Ca11I34
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.576
_cell_length_b   14.906
_cell_length_c   15.047
_cell_angle_alpha   81.824
_cell_angle_beta   70.778
_cell_angle_gamma   71.771
_symmetry_Int_Tables_number   1
_cell_volume   2326.377
_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  0.342  0.341  0.026  1.0
  Ba  Ba1  1  0.235  0.660  0.322  1.0
  Ba  Ba2  1  0.402  0.067  0.774  1.0
  Ba  Ba3  1  0.598  0.933  0.226  1.0
  Ba  Ba4  1  0.765  0.340  0.678  1.0
  Ba  Ba5  1  0.658  0.659  0.974  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.195  0.998  0.186  1.0
  Ca  Ca8  1  0.105  0.752  0.014  1.0
  Ca  Ca9  1  0.277  0.262  0.380  1.0
  Ca  Ca10  1  0.193  0.491  0.704  1.0
  Ca  Ca11  1  0.313  0.755  0.695  1.0
  Ca  Ca12  1  0.687  0.245  0.305  1.0
  Ca  Ca13  1  0.807  0.509  0.296  1.0
  Ca  Ca14  1  0.723  0.738  0.620  1.0
  Ca  Ca15  1  0.895  0.248  0.986  1.0
  Ca  Ca16  1  0.805  0.002  0.814  1.0
  I  I17  1  0.166  0.125  0.006  1.0
  I  I18  1  0.105  0.401  0.261  1.0
  I  I19  1  0.101  0.156  0.531  1.0
  I  I20  1  0.352  0.135  0.205  1.0
  I  I21  1  0.049  0.849  0.197  1.0
  I  I22  1  0.074  0.376  0.885  1.0
  I  I23  1  0.178  0.389  0.550  1.0
  I  I24  1  0.346  0.611  0.069  1.0
  I  I25  1  0.449  0.388  0.258  1.0
  I  I26  1  0.043  0.875  0.678  1.0
  I  I27  1  0.524  0.113  0.418  1.0
  I  I28  1  0.169  0.629  0.848  1.0
  I  I29  1  0.275  0.886  0.364  1.0
  I  I30  1  0.315  0.627  0.541  1.0
  I  I31  1  0.460  0.876  0.074  1.0
  I  I32  1  0.748  0.118  0.133  1.0
  I  I33  1  0.438  0.354  0.758  1.0
  I  I34  1  0.562  0.646  0.242  1.0
  I  I35  1  0.252  0.882  0.867  1.0
  I  I36  1  0.540  0.124  0.926  1.0
  I  I37  1  0.685  0.373  0.459  1.0
  I  I38  1  0.725  0.114  0.636  1.0
  I  I39  1  0.831  0.371  0.152  1.0
  I  I40  1  0.476  0.887  0.582  1.0
  I  I41  1  0.957  0.125  0.322  1.0
  I  I42  1  0.551  0.612  0.742  1.0
  I  I43  1  0.654  0.389  0.931  1.0
  I  I44  1  0.822  0.611  0.450  1.0
  I  I45  1  0.926  0.624  0.115  1.0
  I  I46  1  0.951  0.151  0.803  1.0
  I  I47  1  0.648  0.865  0.795  1.0
  I  I48  1  0.899  0.844  0.469  1.0
  I  I49  1  0.895  0.599  0.739  1.0
  I  I50  1  0.834  0.875  0.994  1.0
[/CIF]
.
The crystal structure described by Ba6Ca11I34 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one I(15), one I(17), one I(2), one I(4), and two equivalent I(8) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one I(13), one I(14), one I(17), one I(3), one I(5), one I(8), and one I(9) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one I(1), one I(11), one I(13), one I(15), one I(16), and one I(4) atom. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent I(10), two equivalent I(13), and two equivalent I(3) atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the second Ca site, Ca(2) is bonded to one I(1), one I(10), one I(13), one I(15), one I(4), and one I(5) atom to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. In the third Ca site, Ca(3) is bonded to one I(1), one I(12), one I(16), one I(5), one I(6), and one I(8) atom to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 11-63°. In the fourth Ca site, Ca(4) is bonded to one I(11), one I(2), one I(3), one I(4), one I(7), and one I(9) atom to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 23-55°. In the fifth Ca site, Ca(5) is bonded to one I(12), one I(14), one I(17), one I(2), one I(6), and one I(7) atom to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 11-44°. In the sixth Ca site, Ca(6) is bonded to one I(10), one I(11), one I(12), one I(14), one I(16), and one I(9) atom to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. There are seventeen inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(3), one Ca(2), and one Ca(3) atom. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(4), and one Ca(5) atom. In the third I site, I(3) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ca(1), and one Ca(4) atom. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ca(2), and one Ca(4) atom. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ca(2), and one Ca(3) atom. In the sixth I site, I(6) is bonded in a distorted bent 150 degrees geometry to one Ca(3) and one Ca(5) atom. In the seventh I site, I(7) is bonded in a bent 150 degrees geometry to one Ca(4) and one Ca(5) atom. In the eighth I site, I(8) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ca(3) atom. In the ninth I site, I(9) is bonded in a distorted L-shaped geometry to one Ba(2), one Ca(4), and one Ca(6) atom. In the tenth I site, I(10) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Ca(6) atom. In the eleventh I site, I(11) is bonded in a 3-coordinate geometry to one Ba(3), one Ca(4), and one Ca(6) atom. In the twelfth I site, I(12) is bonded in a T-shaped geometry to one Ca(3), one Ca(5), and one Ca(6) atom. In the thirteenth I site, I(13) is bonded to one Ba(2), one Ba(3), one Ca(1), and one Ca(2) atom to form corner-sharing IBa2Ca2 trigonal pyramids. In the fourteenth I site, I(14) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ca(5), and one Ca(6) atom. In the fifteenth I site, I(15) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), and one Ca(2) atom. In the sixteenth I site, I(16) is bonded in a distorted T-shaped geometry to one Ba(3), one Ca(3), and one Ca(6) atom. In the seventeenth I site, I(17) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ca(5) atom. is represented by the CIF card [CIF]
data_Ba6Ca11I34
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.576
_cell_length_b   14.906
_cell_length_c   15.047
_cell_angle_alpha   81.824
_cell_angle_beta   70.778
_cell_angle_gamma   71.771
_symmetry_Int_Tables_number   1
_cell_volume   2326.377
_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  0.342  0.341  0.026  1.0
  Ba  Ba1  1  0.235  0.660  0.322  1.0
  Ba  Ba2  1  0.402  0.067  0.774  1.0
  Ba  Ba3  1  0.598  0.933  0.226  1.0
  Ba  Ba4  1  0.765  0.340  0.678  1.0
  Ba  Ba5  1  0.658  0.659  0.974  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.195  0.998  0.186  1.0
  Ca  Ca8  1  0.105  0.752  0.014  1.0
  Ca  Ca9  1  0.277  0.262  0.380  1.0
  Ca  Ca10  1  0.193  0.491  0.704  1.0
  Ca  Ca11  1  0.313  0.755  0.695  1.0
  Ca  Ca12  1  0.687  0.245  0.305  1.0
  Ca  Ca13  1  0.807  0.509  0.296  1.0
  Ca  Ca14  1  0.723  0.738  0.620  1.0
  Ca  Ca15  1  0.895  0.248  0.986  1.0
  Ca  Ca16  1  0.805  0.002  0.814  1.0
  I  I17  1  0.166  0.125  0.006  1.0
  I  I18  1  0.105  0.401  0.261  1.0
  I  I19  1  0.101  0.156  0.531  1.0
  I  I20  1  0.352  0.135  0.205  1.0
  I  I21  1  0.049  0.849  0.197  1.0
  I  I22  1  0.074  0.376  0.885  1.0
  I  I23  1  0.178  0.389  0.550  1.0
  I  I24  1  0.346  0.611  0.069  1.0
  I  I25  1  0.449  0.388  0.258  1.0
  I  I26  1  0.043  0.875  0.678  1.0
  I  I27  1  0.524  0.113  0.418  1.0
  I  I28  1  0.169  0.629  0.848  1.0
  I  I29  1  0.275  0.886  0.364  1.0
  I  I30  1  0.315  0.627  0.541  1.0
  I  I31  1  0.460  0.876  0.074  1.0
  I  I32  1  0.748  0.118  0.133  1.0
  I  I33  1  0.438  0.354  0.758  1.0
  I  I34  1  0.562  0.646  0.242  1.0
  I  I35  1  0.252  0.882  0.867  1.0
  I  I36  1  0.540  0.124  0.926  1.0
  I  I37  1  0.685  0.373  0.459  1.0
  I  I38  1  0.725  0.114  0.636  1.0
  I  I39  1  0.831  0.371  0.152  1.0
  I  I40  1  0.476  0.887  0.582  1.0
  I  I41  1  0.957  0.125  0.322  1.0
  I  I42  1  0.551  0.612  0.742  1.0
  I  I43  1  0.654  0.389  0.931  1.0
  I  I44  1  0.822  0.611  0.450  1.0
  I  I45  1  0.926  0.624  0.115  1.0
  I  I46  1  0.951  0.151  0.803  1.0
  I  I47  1  0.648  0.865  0.795  1.0
  I  I48  1  0.899  0.844  0.469  1.0
  I  I49  1  0.895  0.599  0.739  1.0
  I  I50  1  0.834  0.875  0.994  1.0
[/CIF]
.