The structure described by BaCa2I6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 7-coordinate geometry to one I(2), one I(3), one I(4), one I(5), one I(6), and two equivalent I(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one I(1), one I(2), one I(4), one I(5), one I(6), and two equivalent I(3) atoms. In the second Ca site, Ca(2) is bonded to one I(3), one I(4), one I(5), one I(6), and two equivalent I(2) atoms to form distorted corner-sharing CaI6 pentagonal pyramids. There are six inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded to one Ba(1), one Ca(1), and two equivalent Ca(2) atoms to form corner-sharing IBaCa3 trigonal pyramids. In the third I site, I(3) is bonded in a rectangular see-saw-like geometry to one Ba(1), one Ca(2), and two equivalent Ca(1) atoms. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the sixth I site, I(6) is bonded in a 2-coordinate geometry to one Ba(1), one Ca(1), and one Ca(2) atom. is represented by the CIF card [CIF]
data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.377
_cell_length_b   9.397
_cell_length_c   17.510
_cell_angle_alpha   65.654
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1555.468
_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  0.680  0.904  0.413  1.0
  Ba  Ba1  1  0.180  0.096  0.087  1.0
  Ba  Ba2  1  0.820  0.904  0.913  1.0
  Ba  Ba3  1  0.320  0.096  0.587  1.0
  Ca  Ca4  1  0.652  0.324  0.075  1.0
  Ca  Ca5  1  0.040  0.597  0.727  1.0
  Ca  Ca6  1  0.540  0.403  0.773  1.0
  Ca  Ca7  1  0.152  0.676  0.425  1.0
  Ca  Ca8  1  0.848  0.324  0.575  1.0
  Ca  Ca9  1  0.460  0.597  0.227  1.0
  Ca  Ca10  1  0.960  0.403  0.273  1.0
  Ca  Ca11  1  0.348  0.676  0.925  1.0
  I  I12  1  0.346  0.918  0.444  1.0
  I  I13  1  0.337  0.690  0.725  1.0
  I  I14  1  0.650  0.607  0.876  1.0
  I  I15  1  0.964  0.777  0.538  1.0
  I  I16  1  0.109  0.463  0.917  1.0
  I  I17  1  0.024  0.075  0.274  1.0
  I  I18  1  0.524  0.925  0.226  1.0
  I  I19  1  0.464  0.223  0.962  1.0
  I  I20  1  0.609  0.537  0.583  1.0
  I  I21  1  0.150  0.393  0.624  1.0
  I  I22  1  0.837  0.310  0.775  1.0
  I  I23  1  0.846  0.082  0.056  1.0
  I  I24  1  0.154  0.918  0.944  1.0
  I  I25  1  0.163  0.690  0.225  1.0
  I  I26  1  0.850  0.607  0.376  1.0
  I  I27  1  0.391  0.463  0.417  1.0
  I  I28  1  0.536  0.777  0.038  1.0
  I  I29  1  0.476  0.075  0.774  1.0
  I  I30  1  0.976  0.925  0.726  1.0
  I  I31  1  0.891  0.537  0.083  1.0
  I  I32  1  0.036  0.223  0.462  1.0
  I  I33  1  0.350  0.393  0.124  1.0
  I  I34  1  0.663  0.310  0.275  1.0
  I  I35  1  0.654  0.082  0.556  1.0
[/CIF]
.
The structure described by BaCa2I6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 7-coordinate geometry to one I(2), one I(3), one I(4), one I(5), one I(6), and two equivalent I(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one I(1), one I(2), one I(4), one I(5), one I(6), and two equivalent I(3) atoms. In the second Ca site, Ca(2) is bonded to one I(3), one I(4), one I(5), one I(6), and two equivalent I(2) atoms to form distorted corner-sharing CaI6 pentagonal pyramids. There are six inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded to one Ba(1), one Ca(1), and two equivalent Ca(2) atoms to form corner-sharing IBaCa3 trigonal pyramids. In the third I site, I(3) is bonded in a rectangular see-saw-like geometry to one Ba(1), one Ca(2), and two equivalent Ca(1) atoms. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the sixth I site, I(6) is bonded in a 2-coordinate geometry to one Ba(1), one Ca(1), and one Ca(2) atom. is represented by the CIF card [CIF]
data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.377
_cell_length_b   9.397
_cell_length_c   17.510
_cell_angle_alpha   65.654
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1555.468
_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  0.680  0.904  0.413  1.0
  Ba  Ba1  1  0.180  0.096  0.087  1.0
  Ba  Ba2  1  0.820  0.904  0.913  1.0
  Ba  Ba3  1  0.320  0.096  0.587  1.0
  Ca  Ca4  1  0.652  0.324  0.075  1.0
  Ca  Ca5  1  0.040  0.597  0.727  1.0
  Ca  Ca6  1  0.540  0.403  0.773  1.0
  Ca  Ca7  1  0.152  0.676  0.425  1.0
  Ca  Ca8  1  0.848  0.324  0.575  1.0
  Ca  Ca9  1  0.460  0.597  0.227  1.0
  Ca  Ca10  1  0.960  0.403  0.273  1.0
  Ca  Ca11  1  0.348  0.676  0.925  1.0
  I  I12  1  0.346  0.918  0.444  1.0
  I  I13  1  0.337  0.690  0.725  1.0
  I  I14  1  0.650  0.607  0.876  1.0
  I  I15  1  0.964  0.777  0.538  1.0
  I  I16  1  0.109  0.463  0.917  1.0
  I  I17  1  0.024  0.075  0.274  1.0
  I  I18  1  0.524  0.925  0.226  1.0
  I  I19  1  0.464  0.223  0.962  1.0
  I  I20  1  0.609  0.537  0.583  1.0
  I  I21  1  0.150  0.393  0.624  1.0
  I  I22  1  0.837  0.310  0.775  1.0
  I  I23  1  0.846  0.082  0.056  1.0
  I  I24  1  0.154  0.918  0.944  1.0
  I  I25  1  0.163  0.690  0.225  1.0
  I  I26  1  0.850  0.607  0.376  1.0
  I  I27  1  0.391  0.463  0.417  1.0
  I  I28  1  0.536  0.777  0.038  1.0
  I  I29  1  0.476  0.075  0.774  1.0
  I  I30  1  0.976  0.925  0.726  1.0
  I  I31  1  0.891  0.537  0.083  1.0
  I  I32  1  0.036  0.223  0.462  1.0
  I  I33  1  0.350  0.393  0.124  1.0
  I  I34  1  0.663  0.310  0.275  1.0
  I  I35  1  0.654  0.082  0.556  1.0
[/CIF]
.