The compound described by BaCaI4 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to one I(1), one I(4), two equivalent I(2), and two equivalent I(3) atoms to form distorted BaI6 pentagonal pyramids that share corners with two equivalent Ba(1)I6 pentagonal pyramids,  an edgeedge with one Ba(1)I6 pentagonal pyramid, and edges with four equivalent Ca(1)I6 pentagonal pyramids. Ca(1) is bonded to one I(2), one I(3), two equivalent I(1), and two equivalent I(4) atoms to form distorted CaI6 pentagonal pyramids that share corners with two equivalent Ca(1)I6 pentagonal pyramids,  an edgeedge with one Ca(1)I6 pentagonal pyramid, and edges with four equivalent Ba(1)I6 pentagonal pyramids. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Ca(1) atom. In the third I site, I(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Ca(1) atom. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.409
_cell_length_b   9.663
_cell_length_c   19.055
_cell_angle_alpha   60.514
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1187.553
_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  0.649  0.995  0.627  1.0
  Ba  Ba1  1  0.851  0.995  0.127  1.0
  Ba  Ba2  1  0.149  0.005  0.873  1.0
  Ba  Ba3  1  0.351  0.005  0.373  1.0
  Ca  Ca4  1  0.916  0.502  0.873  1.0
  Ca  Ca5  1  0.584  0.502  0.373  1.0
  Ca  Ca6  1  0.416  0.498  0.627  1.0
  Ca  Ca7  1  0.084  0.498  0.127  1.0
  I  I8  1  0.761  0.600  0.695  1.0
  I  I9  1  0.739  0.600  0.195  1.0
  I  I10  1  0.270  0.844  0.579  1.0
  I  I11  1  0.230  0.844  0.079  1.0
  I  I12  1  0.774  0.847  0.826  1.0
  I  I13  1  0.743  0.398  0.550  1.0
  I  I14  1  0.726  0.847  0.326  1.0
  I  I15  1  0.243  0.602  0.950  1.0
  I  I16  1  0.757  0.398  0.050  1.0
  I  I17  1  0.274  0.153  0.674  1.0
  I  I18  1  0.257  0.602  0.450  1.0
  I  I19  1  0.226  0.153  0.174  1.0
  I  I20  1  0.770  0.156  0.921  1.0
  I  I21  1  0.730  0.156  0.421  1.0
  I  I22  1  0.261  0.400  0.805  1.0
  I  I23  1  0.239  0.400  0.305  1.0
[/CIF]
.
The compound described by BaCaI4 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to one I(1), one I(4), two equivalent I(2), and two equivalent I(3) atoms to form distorted BaI6 pentagonal pyramids that share corners with two equivalent Ba(1)I6 pentagonal pyramids,  an edgeedge with one Ba(1)I6 pentagonal pyramid, and edges with four equivalent Ca(1)I6 pentagonal pyramids. Ca(1) is bonded to one I(2), one I(3), two equivalent I(1), and two equivalent I(4) atoms to form distorted CaI6 pentagonal pyramids that share corners with two equivalent Ca(1)I6 pentagonal pyramids,  an edgeedge with one Ca(1)I6 pentagonal pyramid, and edges with four equivalent Ba(1)I6 pentagonal pyramids. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Ca(1) atom. In the third I site, I(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Ca(1) atom. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.409
_cell_length_b   9.663
_cell_length_c   19.055
_cell_angle_alpha   60.514
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1187.553
_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  0.649  0.995  0.627  1.0
  Ba  Ba1  1  0.851  0.995  0.127  1.0
  Ba  Ba2  1  0.149  0.005  0.873  1.0
  Ba  Ba3  1  0.351  0.005  0.373  1.0
  Ca  Ca4  1  0.916  0.502  0.873  1.0
  Ca  Ca5  1  0.584  0.502  0.373  1.0
  Ca  Ca6  1  0.416  0.498  0.627  1.0
  Ca  Ca7  1  0.084  0.498  0.127  1.0
  I  I8  1  0.761  0.600  0.695  1.0
  I  I9  1  0.739  0.600  0.195  1.0
  I  I10  1  0.270  0.844  0.579  1.0
  I  I11  1  0.230  0.844  0.079  1.0
  I  I12  1  0.774  0.847  0.826  1.0
  I  I13  1  0.743  0.398  0.550  1.0
  I  I14  1  0.726  0.847  0.326  1.0
  I  I15  1  0.243  0.602  0.950  1.0
  I  I16  1  0.757  0.398  0.050  1.0
  I  I17  1  0.274  0.153  0.674  1.0
  I  I18  1  0.257  0.602  0.450  1.0
  I  I19  1  0.226  0.153  0.174  1.0
  I  I20  1  0.770  0.156  0.921  1.0
  I  I21  1  0.730  0.156  0.421  1.0
  I  I22  1  0.261  0.400  0.805  1.0
  I  I23  1  0.239  0.400  0.305  1.0
[/CIF]
.