The material described by Ba6CaI14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one I(3), one I(4), one I(5), two equivalent I(1), and two equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(5), and four equivalent I(4) atoms. Ca(1) is bonded in an octahedral geometry to two equivalent I(5) and four equivalent I(1) atoms. There are five inequivalent I sites. In the first I site, I(4) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Ba(2) atoms. In the second I site, I(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ca(1) atom. In the third I site, I(1) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ca(1) atom. In the fourth I site, I(2) is bonded in a distorted L-shaped geometry to four equivalent Ba(1) atoms. In the fifth I site, I(3) is bonded in a water-like geometry to two equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba6CaI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.976
_cell_length_b   15.976
_cell_length_c   8.471
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   98.410
_symmetry_Int_Tables_number   1
_cell_volume   2138.815
_cell_formula_units_Z   2
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  0.753  0.052  0.312  1.0
  Ba  Ba1  1  0.948  0.247  0.688  1.0
  Ba  Ba2  1  0.552  0.253  0.188  1.0
  Ba  Ba3  1  0.747  0.448  0.812  1.0
  Ba  Ba4  1  0.693  0.693  0.260  1.0
  Ba  Ba5  1  0.193  0.193  0.240  1.0
  Ba  Ba6  1  0.307  0.307  0.740  1.0
  Ba  Ba7  1  0.807  0.807  0.760  1.0
  Ba  Ba8  1  0.448  0.747  0.812  1.0
  Ba  Ba9  1  0.253  0.552  0.188  1.0
  Ba  Ba10  1  0.052  0.753  0.312  1.0
  Ba  Ba11  1  0.247  0.948  0.688  1.0
  Ca  Ca12  1  0.000  0.000  0.000  1.0
  Ca  Ca13  1  0.500  0.500  0.500  1.0
  I  I14  1  0.966  0.149  0.229  1.0
  I  I15  1  0.851  0.034  0.771  1.0
  I  I16  1  0.746  0.254  0.000  1.0
  I  I17  1  0.951  0.451  0.750  1.0
  I  I18  1  0.549  0.049  0.250  1.0
  I  I19  1  0.754  0.246  0.500  1.0
  I  I20  1  0.363  0.161  0.005  1.0
  I  I21  1  0.339  0.137  0.505  1.0
  I  I22  1  0.839  0.637  0.995  1.0
  I  I23  1  0.863  0.661  0.495  1.0
  I  I24  1  0.649  0.466  0.271  1.0
  I  I25  1  0.534  0.351  0.729  1.0
  I  I26  1  0.122  0.122  0.796  1.0
  I  I27  1  0.378  0.378  0.296  1.0
  I  I28  1  0.622  0.622  0.704  1.0
  I  I29  1  0.878  0.878  0.204  1.0
  I  I30  1  0.351  0.534  0.729  1.0
  I  I31  1  0.466  0.649  0.271  1.0
  I  I32  1  0.637  0.839  0.995  1.0
  I  I33  1  0.137  0.339  0.505  1.0
  I  I34  1  0.161  0.363  0.005  1.0
  I  I35  1  0.661  0.863  0.495  1.0
  I  I36  1  0.246  0.754  0.500  1.0
  I  I37  1  0.049  0.549  0.250  1.0
  I  I38  1  0.451  0.951  0.750  1.0
  I  I39  1  0.254  0.746  0.000  1.0
  I  I40  1  0.149  0.966  0.229  1.0
  I  I41  1  0.034  0.851  0.771  1.0
[/CIF]
.
The material described by Ba6CaI14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one I(3), one I(4), one I(5), two equivalent I(1), and two equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(5), and four equivalent I(4) atoms. Ca(1) is bonded in an octahedral geometry to two equivalent I(5) and four equivalent I(1) atoms. There are five inequivalent I sites. In the first I site, I(4) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Ba(2) atoms. In the second I site, I(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ca(1) atom. In the third I site, I(1) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ca(1) atom. In the fourth I site, I(2) is bonded in a distorted L-shaped geometry to four equivalent Ba(1) atoms. In the fifth I site, I(3) is bonded in a water-like geometry to two equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba6CaI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.976
_cell_length_b   15.976
_cell_length_c   8.471
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   98.410
_symmetry_Int_Tables_number   1
_cell_volume   2138.815
_cell_formula_units_Z   2
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  0.753  0.052  0.312  1.0
  Ba  Ba1  1  0.948  0.247  0.688  1.0
  Ba  Ba2  1  0.552  0.253  0.188  1.0
  Ba  Ba3  1  0.747  0.448  0.812  1.0
  Ba  Ba4  1  0.693  0.693  0.260  1.0
  Ba  Ba5  1  0.193  0.193  0.240  1.0
  Ba  Ba6  1  0.307  0.307  0.740  1.0
  Ba  Ba7  1  0.807  0.807  0.760  1.0
  Ba  Ba8  1  0.448  0.747  0.812  1.0
  Ba  Ba9  1  0.253  0.552  0.188  1.0
  Ba  Ba10  1  0.052  0.753  0.312  1.0
  Ba  Ba11  1  0.247  0.948  0.688  1.0
  Ca  Ca12  1  0.000  0.000  0.000  1.0
  Ca  Ca13  1  0.500  0.500  0.500  1.0
  I  I14  1  0.966  0.149  0.229  1.0
  I  I15  1  0.851  0.034  0.771  1.0
  I  I16  1  0.746  0.254  0.000  1.0
  I  I17  1  0.951  0.451  0.750  1.0
  I  I18  1  0.549  0.049  0.250  1.0
  I  I19  1  0.754  0.246  0.500  1.0
  I  I20  1  0.363  0.161  0.005  1.0
  I  I21  1  0.339  0.137  0.505  1.0
  I  I22  1  0.839  0.637  0.995  1.0
  I  I23  1  0.863  0.661  0.495  1.0
  I  I24  1  0.649  0.466  0.271  1.0
  I  I25  1  0.534  0.351  0.729  1.0
  I  I26  1  0.122  0.122  0.796  1.0
  I  I27  1  0.378  0.378  0.296  1.0
  I  I28  1  0.622  0.622  0.704  1.0
  I  I29  1  0.878  0.878  0.204  1.0
  I  I30  1  0.351  0.534  0.729  1.0
  I  I31  1  0.466  0.649  0.271  1.0
  I  I32  1  0.637  0.839  0.995  1.0
  I  I33  1  0.137  0.339  0.505  1.0
  I  I34  1  0.161  0.363  0.005  1.0
  I  I35  1  0.661  0.863  0.495  1.0
  I  I36  1  0.246  0.754  0.500  1.0
  I  I37  1  0.049  0.549  0.250  1.0
  I  I38  1  0.451  0.951  0.750  1.0
  I  I39  1  0.254  0.746  0.000  1.0
  I  I40  1  0.149  0.966  0.229  1.0
  I  I41  1  0.034  0.851  0.771  1.0
[/CIF]
.