The material described by CsInI3 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one I(1), one I(3), one I(4), two equivalent I(5), and two equivalent I(6) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one I(1), one I(2), one I(4), one I(5), one I(6), and two equivalent I(3) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a tetrahedral geometry to one I(1), one I(2), one I(4), and one I(5) atom. In the second In site, In(2) is bonded in a 3-coordinate geometry to one I(2), one I(3), and one I(6) atom. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), and one In(1) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Cs(2), one In(1), and one In(2) atom. In the third I site, I(3) is bonded to one Cs(1), two equivalent Cs(2), and one In(2) atom to form a mixture of corner and edge-sharing ICs3In tetrahedra. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Cs(2), and one In(1) atom. In the fifth I site, I(5) is bonded to one Cs(2), two equivalent Cs(1), and one In(1) atom to form a mixture of distorted corner and edge-sharing ICs3In tetrahedra. In the sixth I site, I(6) is bonded to one Cs(2), two equivalent Cs(1), and one In(2) atom to form a mixture of corner and edge-sharing ICs3In tetrahedra. is represented by the CIF card [CIF]
data_CsInI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.002
_cell_length_b   10.856
_cell_length_c   11.052
_cell_angle_alpha   92.858
_cell_angle_beta   111.388
_cell_angle_gamma   101.057
_symmetry_Int_Tables_number   1
_cell_volume   1195.919
_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
  Cs  Cs0  1  0.729  0.891  0.056  1.0
  Cs  Cs1  1  0.271  0.109  0.944  1.0
  Cs  Cs2  1  0.743  0.372  0.752  1.0
  Cs  Cs3  1  0.257  0.628  0.248  1.0
  In  In4  1  0.741  0.803  0.612  1.0
  In  In5  1  0.773  0.428  0.243  1.0
  In  In6  1  0.259  0.197  0.388  1.0
  In  In7  1  0.227  0.572  0.757  1.0
  I  I8  1  0.544  0.663  0.679  1.0
  I  I9  1  0.074  0.336  0.389  1.0
  I  I10  1  0.456  0.337  0.321  1.0
  I  I11  1  0.926  0.664  0.611  1.0
  I  I12  1  0.124  0.397  0.924  1.0
  I  I13  1  0.380  0.134  0.633  1.0
  I  I14  1  0.876  0.603  0.076  1.0
  I  I15  1  0.620  0.866  0.367  1.0
  I  I16  1  0.865  0.019  0.788  1.0
  I  I17  1  0.647  0.212  0.017  1.0
  I  I18  1  0.135  0.981  0.212  1.0
  I  I19  1  0.353  0.788  0.983  1.0
[/CIF]
.
The material described by CsInI3 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one I(1), one I(3), one I(4), two equivalent I(5), and two equivalent I(6) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one I(1), one I(2), one I(4), one I(5), one I(6), and two equivalent I(3) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a tetrahedral geometry to one I(1), one I(2), one I(4), and one I(5) atom. In the second In site, In(2) is bonded in a 3-coordinate geometry to one I(2), one I(3), and one I(6) atom. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), and one In(1) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Cs(2), one In(1), and one In(2) atom. In the third I site, I(3) is bonded to one Cs(1), two equivalent Cs(2), and one In(2) atom to form a mixture of corner and edge-sharing ICs3In tetrahedra. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Cs(2), and one In(1) atom. In the fifth I site, I(5) is bonded to one Cs(2), two equivalent Cs(1), and one In(1) atom to form a mixture of distorted corner and edge-sharing ICs3In tetrahedra. In the sixth I site, I(6) is bonded to one Cs(2), two equivalent Cs(1), and one In(2) atom to form a mixture of corner and edge-sharing ICs3In tetrahedra. is represented by the CIF card [CIF]
data_CsInI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.002
_cell_length_b   10.856
_cell_length_c   11.052
_cell_angle_alpha   92.858
_cell_angle_beta   111.388
_cell_angle_gamma   101.057
_symmetry_Int_Tables_number   1
_cell_volume   1195.919
_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
  Cs  Cs0  1  0.729  0.891  0.056  1.0
  Cs  Cs1  1  0.271  0.109  0.944  1.0
  Cs  Cs2  1  0.743  0.372  0.752  1.0
  Cs  Cs3  1  0.257  0.628  0.248  1.0
  In  In4  1  0.741  0.803  0.612  1.0
  In  In5  1  0.773  0.428  0.243  1.0
  In  In6  1  0.259  0.197  0.388  1.0
  In  In7  1  0.227  0.572  0.757  1.0
  I  I8  1  0.544  0.663  0.679  1.0
  I  I9  1  0.074  0.336  0.389  1.0
  I  I10  1  0.456  0.337  0.321  1.0
  I  I11  1  0.926  0.664  0.611  1.0
  I  I12  1  0.124  0.397  0.924  1.0
  I  I13  1  0.380  0.134  0.633  1.0
  I  I14  1  0.876  0.603  0.076  1.0
  I  I15  1  0.620  0.866  0.367  1.0
  I  I16  1  0.865  0.019  0.788  1.0
  I  I17  1  0.647  0.212  0.017  1.0
  I  I18  1  0.135  0.981  0.212  1.0
  I  I19  1  0.353  0.788  0.983  1.0
[/CIF]
.