The material structure described by BaCaI4 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to one I(2), two equivalent I(1), two equivalent I(3), and two equivalent I(4) atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent Ba(1)I7 pentagonal bipyramids,  an edgeedge with one Ba(1)I7 pentagonal bipyramid, and edges with four equivalent Ca(1)I5 trigonal bipyramids. Ca(1) is bonded to one I(1), one I(3), one I(4), and two equivalent I(2) atoms to form CaI5 trigonal bipyramids that share edges with four equivalent Ba(1)I7 pentagonal bipyramids and  an edgeedge with one Ca(1)I5 trigonal bipyramid. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a T-shaped 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 two equivalent Ba(1) and one Ca(1) atom. is represented by the CIF card [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.334
_cell_length_b   8.568
_cell_length_c   17.581
_cell_angle_alpha   72.419
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1196.701
_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  0.047  0.718  0.843  1.0
  Ba  Ba1  1  0.453  0.718  0.343  1.0
  Ba  Ba2  1  0.547  0.282  0.657  1.0
  Ba  Ba3  1  0.953  0.282  0.157  1.0
  Ca  Ca4  1  0.346  0.813  0.597  1.0
  Ca  Ca5  1  0.154  0.813  0.097  1.0
  Ca  Ca6  1  0.846  0.187  0.903  1.0
  Ca  Ca7  1  0.654  0.187  0.403  1.0
  I  I8  1  0.189  0.041  0.677  1.0
  I  I9  1  0.311  0.041  0.177  1.0
  I  I10  1  0.690  0.953  0.580  1.0
  I  I11  1  0.810  0.953  0.080  1.0
  I  I12  1  0.357  0.539  0.759  1.0
  I  I13  1  0.260  0.538  0.524  1.0
  I  I14  1  0.143  0.539  0.259  1.0
  I  I15  1  0.760  0.462  0.976  1.0
  I  I16  1  0.240  0.538  0.024  1.0
  I  I17  1  0.857  0.461  0.741  1.0
  I  I18  1  0.740  0.462  0.476  1.0
  I  I19  1  0.643  0.461  0.241  1.0
  I  I20  1  0.190  0.047  0.920  1.0
  I  I21  1  0.310  0.047  0.420  1.0
  I  I22  1  0.689  0.959  0.823  1.0
  I  I23  1  0.811  0.959  0.323  1.0
[/CIF]
.
The material structure described by BaCaI4 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to one I(2), two equivalent I(1), two equivalent I(3), and two equivalent I(4) atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent Ba(1)I7 pentagonal bipyramids,  an edgeedge with one Ba(1)I7 pentagonal bipyramid, and edges with four equivalent Ca(1)I5 trigonal bipyramids. Ca(1) is bonded to one I(1), one I(3), one I(4), and two equivalent I(2) atoms to form CaI5 trigonal bipyramids that share edges with four equivalent Ba(1)I7 pentagonal bipyramids and  an edgeedge with one Ca(1)I5 trigonal bipyramid. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a T-shaped 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 two equivalent Ba(1) and one Ca(1) atom. is represented by the CIF card [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.334
_cell_length_b   8.568
_cell_length_c   17.581
_cell_angle_alpha   72.419
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1196.701
_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  0.047  0.718  0.843  1.0
  Ba  Ba1  1  0.453  0.718  0.343  1.0
  Ba  Ba2  1  0.547  0.282  0.657  1.0
  Ba  Ba3  1  0.953  0.282  0.157  1.0
  Ca  Ca4  1  0.346  0.813  0.597  1.0
  Ca  Ca5  1  0.154  0.813  0.097  1.0
  Ca  Ca6  1  0.846  0.187  0.903  1.0
  Ca  Ca7  1  0.654  0.187  0.403  1.0
  I  I8  1  0.189  0.041  0.677  1.0
  I  I9  1  0.311  0.041  0.177  1.0
  I  I10  1  0.690  0.953  0.580  1.0
  I  I11  1  0.810  0.953  0.080  1.0
  I  I12  1  0.357  0.539  0.759  1.0
  I  I13  1  0.260  0.538  0.524  1.0
  I  I14  1  0.143  0.539  0.259  1.0
  I  I15  1  0.760  0.462  0.976  1.0
  I  I16  1  0.240  0.538  0.024  1.0
  I  I17  1  0.857  0.461  0.741  1.0
  I  I18  1  0.740  0.462  0.476  1.0
  I  I19  1  0.643  0.461  0.241  1.0
  I  I20  1  0.190  0.047  0.920  1.0
  I  I21  1  0.310  0.047  0.420  1.0
  I  I22  1  0.689  0.959  0.823  1.0
  I  I23  1  0.811  0.959  0.323  1.0
[/CIF]
.