The material described by BaCa2I6 crystallizes in the tetragonal P-4b2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to eight equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to eight equivalent I(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent I(3) and four equivalent I(2) atoms to form distorted corner-sharing CaI6 tetrahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent I(1) and four equivalent I(3) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2) and one Ca(2) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ca(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.090
_cell_length_b   8.090
_cell_length_c   24.003
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1570.821
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.000  1.0
  Ca  Ca4  1  0.000  0.500  0.169  1.0
  Ca  Ca5  1  0.000  0.000  0.326  1.0
  Ca  Ca6  1  0.000  0.000  0.674  1.0
  Ca  Ca7  1  0.000  0.500  0.831  1.0
  Ca  Ca8  1  0.500  0.500  0.326  1.0
  Ca  Ca9  1  0.500  0.000  0.169  1.0
  Ca  Ca10  1  0.500  0.000  0.831  1.0
  Ca  Ca11  1  0.500  0.500  0.674  1.0
  I  I12  1  0.195  0.796  0.586  1.0
  I  I13  1  0.210  0.715  0.088  1.0
  I  I14  1  0.285  0.210  0.912  1.0
  I  I15  1  0.296  0.695  0.414  1.0
  I  I16  1  0.212  0.295  0.253  1.0
  I  I17  1  0.205  0.288  0.747  1.0
  I  I18  1  0.295  0.788  0.747  1.0
  I  I19  1  0.288  0.795  0.253  1.0
  I  I20  1  0.215  0.710  0.912  1.0
  I  I21  1  0.204  0.195  0.414  1.0
  I  I22  1  0.290  0.215  0.088  1.0
  I  I23  1  0.305  0.296  0.586  1.0
  I  I24  1  0.695  0.704  0.586  1.0
  I  I25  1  0.710  0.785  0.088  1.0
  I  I26  1  0.785  0.290  0.912  1.0
  I  I27  1  0.796  0.805  0.414  1.0
  I  I28  1  0.712  0.205  0.253  1.0
  I  I29  1  0.705  0.212  0.747  1.0
  I  I30  1  0.795  0.712  0.747  1.0
  I  I31  1  0.788  0.705  0.253  1.0
  I  I32  1  0.704  0.305  0.414  1.0
  I  I33  1  0.715  0.790  0.912  1.0
  I  I34  1  0.790  0.285  0.088  1.0
  I  I35  1  0.805  0.204  0.586  1.0
[/CIF]
.
The material described by BaCa2I6 crystallizes in the tetragonal P-4b2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to eight equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to eight equivalent I(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent I(3) and four equivalent I(2) atoms to form distorted corner-sharing CaI6 tetrahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent I(1) and four equivalent I(3) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2) and one Ca(2) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ca(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.090
_cell_length_b   8.090
_cell_length_c   24.003
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1570.821
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.000  1.0
  Ca  Ca4  1  0.000  0.500  0.169  1.0
  Ca  Ca5  1  0.000  0.000  0.326  1.0
  Ca  Ca6  1  0.000  0.000  0.674  1.0
  Ca  Ca7  1  0.000  0.500  0.831  1.0
  Ca  Ca8  1  0.500  0.500  0.326  1.0
  Ca  Ca9  1  0.500  0.000  0.169  1.0
  Ca  Ca10  1  0.500  0.000  0.831  1.0
  Ca  Ca11  1  0.500  0.500  0.674  1.0
  I  I12  1  0.195  0.796  0.586  1.0
  I  I13  1  0.210  0.715  0.088  1.0
  I  I14  1  0.285  0.210  0.912  1.0
  I  I15  1  0.296  0.695  0.414  1.0
  I  I16  1  0.212  0.295  0.253  1.0
  I  I17  1  0.205  0.288  0.747  1.0
  I  I18  1  0.295  0.788  0.747  1.0
  I  I19  1  0.288  0.795  0.253  1.0
  I  I20  1  0.215  0.710  0.912  1.0
  I  I21  1  0.204  0.195  0.414  1.0
  I  I22  1  0.290  0.215  0.088  1.0
  I  I23  1  0.305  0.296  0.586  1.0
  I  I24  1  0.695  0.704  0.586  1.0
  I  I25  1  0.710  0.785  0.088  1.0
  I  I26  1  0.785  0.290  0.912  1.0
  I  I27  1  0.796  0.805  0.414  1.0
  I  I28  1  0.712  0.205  0.253  1.0
  I  I29  1  0.705  0.212  0.747  1.0
  I  I30  1  0.795  0.712  0.747  1.0
  I  I31  1  0.788  0.705  0.253  1.0
  I  I32  1  0.704  0.305  0.414  1.0
  I  I33  1  0.715  0.790  0.912  1.0
  I  I34  1  0.790  0.285  0.088  1.0
  I  I35  1  0.805  0.204  0.586  1.0
[/CIF]
.