The material structure described by Ba2CaI6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one I(1), one I(2), one I(4), one I(5), two equivalent I(3), and two equivalent I(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one I(1), one I(4), one I(5), one I(6), two equivalent I(2), and two equivalent I(3) atoms. Ca(1) is bonded to one I(2), one I(4), one I(5), one I(6), and two equivalent I(1) atoms to form edge-sharing CaI6 octahedra. There are six inequivalent I sites. In the first I site, I(1) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded to one Ba(1), two equivalent Ba(2), and one Ca(1) atom to form distorted IBa3Ca trigonal pyramids that share corners with two equivalent I(3)Ba4 tetrahedra, corners with two equivalent I(2)Ba3Ca trigonal pyramids, and edges with two equivalent I(3)Ba4 tetrahedra. In the third I site, I(3) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form IBa4 tetrahedra that share corners with two equivalent I(3)Ba4 tetrahedra, corners with two equivalent I(2)Ba3Ca trigonal pyramids,  an edgeedge with one I(3)Ba4 tetrahedra, and edges with two equivalent I(2)Ba3Ca trigonal pyramids. In the fourth I site, I(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Ca(1) atom. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ca(1) atom. In the sixth I site, I(6) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ca(1) atom. is represented by the CIF card [CIF]
data_Ba2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.650
_cell_length_b   10.734
_cell_length_c   18.331
_cell_angle_alpha   55.752
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1569.493
_cell_formula_units_Z   4
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  0.712  0.291  0.095  1.0
  Ba  Ba1  1  0.896  0.643  0.709  1.0
  Ba  Ba2  1  0.396  0.357  0.791  1.0
  Ba  Ba3  1  0.212  0.709  0.405  1.0
  Ba  Ba4  1  0.788  0.291  0.595  1.0
  Ba  Ba5  1  0.604  0.643  0.209  1.0
  Ba  Ba6  1  0.104  0.357  0.291  1.0
  Ba  Ba7  1  0.288  0.709  0.905  1.0
  Ca  Ca8  1  0.645  0.930  0.430  1.0
  Ca  Ca9  1  0.145  0.070  0.070  1.0
  Ca  Ca10  1  0.855  0.930  0.930  1.0
  Ca  Ca11  1  0.355  0.070  0.570  1.0
  I  I12  1  0.335  0.026  0.414  1.0
  I  I13  1  0.261  0.730  0.702  1.0
  I  I14  1  0.607  0.567  0.864  1.0
  I  I15  1  0.946  0.837  0.478  1.0
  I  I16  1  0.061  0.411  0.926  1.0
  I  I17  1  0.058  0.105  0.219  1.0
  I  I18  1  0.558  0.895  0.281  1.0
  I  I19  1  0.446  0.163  0.022  1.0
  I  I20  1  0.561  0.589  0.574  1.0
  I  I21  1  0.107  0.433  0.636  1.0
  I  I22  1  0.761  0.270  0.798  1.0
  I  I23  1  0.835  0.974  0.086  1.0
  I  I24  1  0.165  0.026  0.914  1.0
  I  I25  1  0.239  0.730  0.202  1.0
  I  I26  1  0.893  0.567  0.364  1.0
  I  I27  1  0.439  0.411  0.426  1.0
  I  I28  1  0.554  0.837  0.978  1.0
  I  I29  1  0.442  0.105  0.719  1.0
  I  I30  1  0.942  0.895  0.781  1.0
  I  I31  1  0.939  0.589  0.074  1.0
  I  I32  1  0.054  0.163  0.522  1.0
  I  I33  1  0.393  0.433  0.136  1.0
  I  I34  1  0.739  0.270  0.298  1.0
  I  I35  1  0.665  0.974  0.586  1.0
[/CIF]
.
The material structure described by Ba2CaI6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one I(1), one I(2), one I(4), one I(5), two equivalent I(3), and two equivalent I(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one I(1), one I(4), one I(5), one I(6), two equivalent I(2), and two equivalent I(3) atoms. Ca(1) is bonded to one I(2), one I(4), one I(5), one I(6), and two equivalent I(1) atoms to form edge-sharing CaI6 octahedra. There are six inequivalent I sites. In the first I site, I(1) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded to one Ba(1), two equivalent Ba(2), and one Ca(1) atom to form distorted IBa3Ca trigonal pyramids that share corners with two equivalent I(3)Ba4 tetrahedra, corners with two equivalent I(2)Ba3Ca trigonal pyramids, and edges with two equivalent I(3)Ba4 tetrahedra. In the third I site, I(3) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form IBa4 tetrahedra that share corners with two equivalent I(3)Ba4 tetrahedra, corners with two equivalent I(2)Ba3Ca trigonal pyramids,  an edgeedge with one I(3)Ba4 tetrahedra, and edges with two equivalent I(2)Ba3Ca trigonal pyramids. In the fourth I site, I(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Ca(1) atom. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ca(1) atom. In the sixth I site, I(6) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ca(1) atom. is represented by the CIF card [CIF]
data_Ba2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.650
_cell_length_b   10.734
_cell_length_c   18.331
_cell_angle_alpha   55.752
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1569.493
_cell_formula_units_Z   4
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  0.712  0.291  0.095  1.0
  Ba  Ba1  1  0.896  0.643  0.709  1.0
  Ba  Ba2  1  0.396  0.357  0.791  1.0
  Ba  Ba3  1  0.212  0.709  0.405  1.0
  Ba  Ba4  1  0.788  0.291  0.595  1.0
  Ba  Ba5  1  0.604  0.643  0.209  1.0
  Ba  Ba6  1  0.104  0.357  0.291  1.0
  Ba  Ba7  1  0.288  0.709  0.905  1.0
  Ca  Ca8  1  0.645  0.930  0.430  1.0
  Ca  Ca9  1  0.145  0.070  0.070  1.0
  Ca  Ca10  1  0.855  0.930  0.930  1.0
  Ca  Ca11  1  0.355  0.070  0.570  1.0
  I  I12  1  0.335  0.026  0.414  1.0
  I  I13  1  0.261  0.730  0.702  1.0
  I  I14  1  0.607  0.567  0.864  1.0
  I  I15  1  0.946  0.837  0.478  1.0
  I  I16  1  0.061  0.411  0.926  1.0
  I  I17  1  0.058  0.105  0.219  1.0
  I  I18  1  0.558  0.895  0.281  1.0
  I  I19  1  0.446  0.163  0.022  1.0
  I  I20  1  0.561  0.589  0.574  1.0
  I  I21  1  0.107  0.433  0.636  1.0
  I  I22  1  0.761  0.270  0.798  1.0
  I  I23  1  0.835  0.974  0.086  1.0
  I  I24  1  0.165  0.026  0.914  1.0
  I  I25  1  0.239  0.730  0.202  1.0
  I  I26  1  0.893  0.567  0.364  1.0
  I  I27  1  0.439  0.411  0.426  1.0
  I  I28  1  0.554  0.837  0.978  1.0
  I  I29  1  0.442  0.105  0.719  1.0
  I  I30  1  0.942  0.895  0.781  1.0
  I  I31  1  0.939  0.589  0.074  1.0
  I  I32  1  0.054  0.163  0.522  1.0
  I  I33  1  0.393  0.433  0.136  1.0
  I  I34  1  0.739  0.270  0.298  1.0
  I  I35  1  0.665  0.974  0.586  1.0
[/CIF]
.