The crystal structure described by Ba2CaI6 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 four equivalent I(2) and four equivalent I(3) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to four equivalent I(1) and four equivalent I(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a tetrahedral geometry to four equivalent I(2) atoms. In the second Ca site, Ca(2) is bonded in a square co-planar geometry to four equivalent I(1) 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 distorted trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. In the third I site, I(3) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of corner and edge-sharing IBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.313
_cell_length_b   8.313
_cell_length_c   24.640
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1702.966
_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  0.500  0.164  1.0
  Ba  Ba1  1  0.000  0.000  0.334  1.0
  Ba  Ba2  1  0.000  0.000  0.666  1.0
  Ba  Ba3  1  0.000  0.500  0.836  1.0
  Ba  Ba4  1  0.500  0.500  0.334  1.0
  Ba  Ba5  1  0.500  0.000  0.164  1.0
  Ba  Ba6  1  0.500  0.000  0.836  1.0
  Ba  Ba7  1  0.500  0.500  0.666  1.0
  Ca  Ca8  1  0.000  0.000  0.000  1.0
  Ca  Ca9  1  0.000  0.500  0.500  1.0
  Ca  Ca10  1  0.500  0.000  0.500  1.0
  Ca  Ca11  1  0.500  0.500  0.000  1.0
  I  I12  1  0.202  0.697  0.583  1.0
  I  I13  1  0.200  0.800  0.081  1.0
  I  I14  1  0.200  0.200  0.919  1.0
  I  I15  1  0.197  0.702  0.417  1.0
  I  I16  1  0.241  0.254  0.249  1.0
  I  I17  1  0.246  0.259  0.751  1.0
  I  I18  1  0.254  0.759  0.751  1.0
  I  I19  1  0.259  0.754  0.249  1.0
  I  I20  1  0.300  0.700  0.919  1.0
  I  I21  1  0.303  0.202  0.417  1.0
  I  I22  1  0.300  0.300  0.081  1.0
  I  I23  1  0.298  0.197  0.583  1.0
  I  I24  1  0.702  0.803  0.583  1.0
  I  I25  1  0.700  0.700  0.081  1.0
  I  I26  1  0.700  0.300  0.919  1.0
  I  I27  1  0.697  0.798  0.417  1.0
  I  I28  1  0.741  0.246  0.249  1.0
  I  I29  1  0.746  0.241  0.751  1.0
  I  I30  1  0.754  0.741  0.751  1.0
  I  I31  1  0.759  0.746  0.249  1.0
  I  I32  1  0.803  0.298  0.417  1.0
  I  I33  1  0.800  0.800  0.919  1.0
  I  I34  1  0.800  0.200  0.081  1.0
  I  I35  1  0.798  0.303  0.583  1.0
[/CIF]
.
The crystal structure described by Ba2CaI6 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 four equivalent I(2) and four equivalent I(3) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to four equivalent I(1) and four equivalent I(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a tetrahedral geometry to four equivalent I(2) atoms. In the second Ca site, Ca(2) is bonded in a square co-planar geometry to four equivalent I(1) 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 distorted trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. In the third I site, I(3) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of corner and edge-sharing IBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.313
_cell_length_b   8.313
_cell_length_c   24.640
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1702.966
_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  0.500  0.164  1.0
  Ba  Ba1  1  0.000  0.000  0.334  1.0
  Ba  Ba2  1  0.000  0.000  0.666  1.0
  Ba  Ba3  1  0.000  0.500  0.836  1.0
  Ba  Ba4  1  0.500  0.500  0.334  1.0
  Ba  Ba5  1  0.500  0.000  0.164  1.0
  Ba  Ba6  1  0.500  0.000  0.836  1.0
  Ba  Ba7  1  0.500  0.500  0.666  1.0
  Ca  Ca8  1  0.000  0.000  0.000  1.0
  Ca  Ca9  1  0.000  0.500  0.500  1.0
  Ca  Ca10  1  0.500  0.000  0.500  1.0
  Ca  Ca11  1  0.500  0.500  0.000  1.0
  I  I12  1  0.202  0.697  0.583  1.0
  I  I13  1  0.200  0.800  0.081  1.0
  I  I14  1  0.200  0.200  0.919  1.0
  I  I15  1  0.197  0.702  0.417  1.0
  I  I16  1  0.241  0.254  0.249  1.0
  I  I17  1  0.246  0.259  0.751  1.0
  I  I18  1  0.254  0.759  0.751  1.0
  I  I19  1  0.259  0.754  0.249  1.0
  I  I20  1  0.300  0.700  0.919  1.0
  I  I21  1  0.303  0.202  0.417  1.0
  I  I22  1  0.300  0.300  0.081  1.0
  I  I23  1  0.298  0.197  0.583  1.0
  I  I24  1  0.702  0.803  0.583  1.0
  I  I25  1  0.700  0.700  0.081  1.0
  I  I26  1  0.700  0.300  0.919  1.0
  I  I27  1  0.697  0.798  0.417  1.0
  I  I28  1  0.741  0.246  0.249  1.0
  I  I29  1  0.746  0.241  0.751  1.0
  I  I30  1  0.754  0.741  0.751  1.0
  I  I31  1  0.759  0.746  0.249  1.0
  I  I32  1  0.803  0.298  0.417  1.0
  I  I33  1  0.800  0.800  0.919  1.0
  I  I34  1  0.800  0.200  0.081  1.0
  I  I35  1  0.798  0.303  0.583  1.0
[/CIF]
.