The material described by NaAlI4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one I(1), one I(2), and four equivalent I(3) atoms to form distorted NaI6 pentagonal pyramids that share corners with four equivalent Na(1)I6 pentagonal pyramids, corners with two equivalent Al(1)I4 tetrahedra, and edges with two equivalent Al(1)I4 tetrahedra. Al(1) is bonded to one I(1), one I(2), and two equivalent I(3) atoms to form AlI4 tetrahedra that share corners with two equivalent Na(1)I6 pentagonal pyramids and edges with two equivalent Na(1)I6 pentagonal pyramids. There are three inequivalent I sites. In the first I site, I(1) is bonded in an L-shaped geometry to one Na(1) and one Al(1) atom. In the second I site, I(2) is bonded in an L-shaped geometry to one Na(1) and one Al(1) atom. In the third I site, I(3) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_NaAlI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.250
_cell_length_b   8.237
_cell_length_c   14.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1013.038
_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
  Na  Na0  1  0.250  0.447  0.152  1.0
  Na  Na1  1  0.750  0.947  0.348  1.0
  Na  Na2  1  0.750  0.553  0.848  1.0
  Na  Na3  1  0.250  0.053  0.652  1.0
  Al  Al4  1  0.250  0.304  0.898  1.0
  Al  Al5  1  0.750  0.804  0.602  1.0
  Al  Al6  1  0.750  0.696  0.102  1.0
  Al  Al7  1  0.250  0.196  0.398  1.0
  I  I8  1  0.250  0.123  0.035  1.0
  I  I9  1  0.750  0.623  0.465  1.0
  I  I10  1  0.750  0.877  0.965  1.0
  I  I11  1  0.250  0.377  0.535  1.0
  I  I12  1  0.250  0.900  0.448  1.0
  I  I13  1  0.750  0.400  0.052  1.0
  I  I14  1  0.750  0.100  0.552  1.0
  I  I15  1  0.250  0.600  0.948  1.0
  I  I16  1  0.996  0.757  0.201  1.0
  I  I17  1  0.004  0.257  0.299  1.0
  I  I18  1  0.496  0.243  0.799  1.0
  I  I19  1  0.504  0.743  0.701  1.0
  I  I20  1  0.004  0.243  0.799  1.0
  I  I21  1  0.996  0.743  0.701  1.0
  I  I22  1  0.504  0.757  0.201  1.0
  I  I23  1  0.496  0.257  0.299  1.0
[/CIF]
.
The material described by NaAlI4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one I(1), one I(2), and four equivalent I(3) atoms to form distorted NaI6 pentagonal pyramids that share corners with four equivalent Na(1)I6 pentagonal pyramids, corners with two equivalent Al(1)I4 tetrahedra, and edges with two equivalent Al(1)I4 tetrahedra. Al(1) is bonded to one I(1), one I(2), and two equivalent I(3) atoms to form AlI4 tetrahedra that share corners with two equivalent Na(1)I6 pentagonal pyramids and edges with two equivalent Na(1)I6 pentagonal pyramids. There are three inequivalent I sites. In the first I site, I(1) is bonded in an L-shaped geometry to one Na(1) and one Al(1) atom. In the second I site, I(2) is bonded in an L-shaped geometry to one Na(1) and one Al(1) atom. In the third I site, I(3) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_NaAlI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.250
_cell_length_b   8.237
_cell_length_c   14.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1013.038
_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
  Na  Na0  1  0.250  0.447  0.152  1.0
  Na  Na1  1  0.750  0.947  0.348  1.0
  Na  Na2  1  0.750  0.553  0.848  1.0
  Na  Na3  1  0.250  0.053  0.652  1.0
  Al  Al4  1  0.250  0.304  0.898  1.0
  Al  Al5  1  0.750  0.804  0.602  1.0
  Al  Al6  1  0.750  0.696  0.102  1.0
  Al  Al7  1  0.250  0.196  0.398  1.0
  I  I8  1  0.250  0.123  0.035  1.0
  I  I9  1  0.750  0.623  0.465  1.0
  I  I10  1  0.750  0.877  0.965  1.0
  I  I11  1  0.250  0.377  0.535  1.0
  I  I12  1  0.250  0.900  0.448  1.0
  I  I13  1  0.750  0.400  0.052  1.0
  I  I14  1  0.750  0.100  0.552  1.0
  I  I15  1  0.250  0.600  0.948  1.0
  I  I16  1  0.996  0.757  0.201  1.0
  I  I17  1  0.004  0.257  0.299  1.0
  I  I18  1  0.496  0.243  0.799  1.0
  I  I19  1  0.504  0.743  0.701  1.0
  I  I20  1  0.004  0.243  0.799  1.0
  I  I21  1  0.996  0.743  0.701  1.0
  I  I22  1  0.504  0.757  0.201  1.0
  I  I23  1  0.496  0.257  0.299  1.0
[/CIF]
.