The crystal structure 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(2), one I(3), one I(5), two equivalent I(1), and two equivalent I(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent I(4), two equivalent I(5), and four equivalent I(1) atoms. Ca(1) is bonded in an octahedral geometry to two equivalent I(5) and four equivalent I(4) atoms. There are five inequivalent I sites. In the first I site, I(4) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), two equivalent Ba(1), and one Ca(1) atom. In the second I site, I(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Ca(1) atom to form distorted corner-sharing IBa4Ca square pyramids. In the third I site, I(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. In the fourth I site, I(2) is bonded in a water-like geometry to two equivalent Ba(1) atoms. In the fifth I site, I(3) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6CaI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.249
_cell_length_b   13.249
_cell_length_c   19.271
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   140.118
_symmetry_Int_Tables_number   1
_cell_volume   2169.049
_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  0.268  0.578  0.868  1.0
  Ba  Ba1  1  0.422  0.732  0.132  1.0
  Ba  Ba2  1  0.232  0.922  0.368  1.0
  Ba  Ba3  1  0.078  0.768  0.632  1.0
  Ba  Ba4  1  0.305  0.305  0.680  1.0
  Ba  Ba5  1  0.805  0.805  0.820  1.0
  Ba  Ba6  1  0.695  0.695  0.320  1.0
  Ba  Ba7  1  0.195  0.195  0.180  1.0
  Ba  Ba8  1  0.768  0.078  0.632  1.0
  Ba  Ba9  1  0.922  0.232  0.368  1.0
  Ba  Ba10  1  0.578  0.268  0.868  1.0
  Ba  Ba11  1  0.732  0.422  0.132  1.0
  Ca  Ca12  1  0.000  0.000  0.500  1.0
  Ca  Ca13  1  0.500  0.500  0.000  1.0
  I  I14  1  0.498  0.694  0.716  1.0
  I  I15  1  0.306  0.502  0.284  1.0
  I  I16  1  0.241  0.759  0.500  1.0
  I  I17  1  0.073  0.573  0.750  1.0
  I  I18  1  0.427  0.927  0.250  1.0
  I  I19  1  0.259  0.741  0.000  1.0
  I  I20  1  0.194  0.998  0.784  1.0
  I  I21  1  0.002  0.806  0.216  1.0
  I  I22  1  0.359  0.179  0.040  1.0
  I  I23  1  0.821  0.641  0.960  1.0
  I  I24  1  0.321  0.141  0.540  1.0
  I  I25  1  0.859  0.679  0.460  1.0
  I  I26  1  0.909  0.909  0.647  1.0
  I  I27  1  0.591  0.591  0.147  1.0
  I  I28  1  0.091  0.091  0.353  1.0
  I  I29  1  0.409  0.409  0.853  1.0
  I  I30  1  0.641  0.821  0.960  1.0
  I  I31  1  0.679  0.859  0.460  1.0
  I  I32  1  0.141  0.321  0.540  1.0
  I  I33  1  0.179  0.359  0.040  1.0
  I  I34  1  0.806  0.002  0.216  1.0
  I  I35  1  0.998  0.194  0.784  1.0
  I  I36  1  0.741  0.259  0.000  1.0
  I  I37  1  0.927  0.427  0.250  1.0
  I  I38  1  0.573  0.073  0.750  1.0
  I  I39  1  0.759  0.241  0.500  1.0
  I  I40  1  0.502  0.306  0.284  1.0
  I  I41  1  0.694  0.498  0.716  1.0
[/CIF]
.
The crystal structure 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(2), one I(3), one I(5), two equivalent I(1), and two equivalent I(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent I(4), two equivalent I(5), and four equivalent I(1) atoms. Ca(1) is bonded in an octahedral geometry to two equivalent I(5) and four equivalent I(4) atoms. There are five inequivalent I sites. In the first I site, I(4) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), two equivalent Ba(1), and one Ca(1) atom. In the second I site, I(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Ca(1) atom to form distorted corner-sharing IBa4Ca square pyramids. In the third I site, I(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. In the fourth I site, I(2) is bonded in a water-like geometry to two equivalent Ba(1) atoms. In the fifth I site, I(3) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6CaI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.249
_cell_length_b   13.249
_cell_length_c   19.271
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   140.118
_symmetry_Int_Tables_number   1
_cell_volume   2169.049
_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  0.268  0.578  0.868  1.0
  Ba  Ba1  1  0.422  0.732  0.132  1.0
  Ba  Ba2  1  0.232  0.922  0.368  1.0
  Ba  Ba3  1  0.078  0.768  0.632  1.0
  Ba  Ba4  1  0.305  0.305  0.680  1.0
  Ba  Ba5  1  0.805  0.805  0.820  1.0
  Ba  Ba6  1  0.695  0.695  0.320  1.0
  Ba  Ba7  1  0.195  0.195  0.180  1.0
  Ba  Ba8  1  0.768  0.078  0.632  1.0
  Ba  Ba9  1  0.922  0.232  0.368  1.0
  Ba  Ba10  1  0.578  0.268  0.868  1.0
  Ba  Ba11  1  0.732  0.422  0.132  1.0
  Ca  Ca12  1  0.000  0.000  0.500  1.0
  Ca  Ca13  1  0.500  0.500  0.000  1.0
  I  I14  1  0.498  0.694  0.716  1.0
  I  I15  1  0.306  0.502  0.284  1.0
  I  I16  1  0.241  0.759  0.500  1.0
  I  I17  1  0.073  0.573  0.750  1.0
  I  I18  1  0.427  0.927  0.250  1.0
  I  I19  1  0.259  0.741  0.000  1.0
  I  I20  1  0.194  0.998  0.784  1.0
  I  I21  1  0.002  0.806  0.216  1.0
  I  I22  1  0.359  0.179  0.040  1.0
  I  I23  1  0.821  0.641  0.960  1.0
  I  I24  1  0.321  0.141  0.540  1.0
  I  I25  1  0.859  0.679  0.460  1.0
  I  I26  1  0.909  0.909  0.647  1.0
  I  I27  1  0.591  0.591  0.147  1.0
  I  I28  1  0.091  0.091  0.353  1.0
  I  I29  1  0.409  0.409  0.853  1.0
  I  I30  1  0.641  0.821  0.960  1.0
  I  I31  1  0.679  0.859  0.460  1.0
  I  I32  1  0.141  0.321  0.540  1.0
  I  I33  1  0.179  0.359  0.040  1.0
  I  I34  1  0.806  0.002  0.216  1.0
  I  I35  1  0.998  0.194  0.784  1.0
  I  I36  1  0.741  0.259  0.000  1.0
  I  I37  1  0.927  0.427  0.250  1.0
  I  I38  1  0.573  0.073  0.750  1.0
  I  I39  1  0.759  0.241  0.500  1.0
  I  I40  1  0.502  0.306  0.284  1.0
  I  I41  1  0.694  0.498  0.716  1.0
[/CIF]
.