The material structure described by CsCaI3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to one I(2), three equivalent I(1), and four equivalent I(3) atoms. Ca(1) is bonded to one I(3), two equivalent I(1), and three equivalent I(2) atoms to form edge-sharing CaI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Cs(1) and three equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Ca(1) atom. is represented by the CIF file [CIF]
data_CsCaI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.728
_cell_length_b   10.717
_cell_length_c   17.799
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   901.911
_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  0.750  0.071  0.674  1.0
  Cs  Cs1  1  0.250  0.929  0.326  1.0
  Cs  Cs2  1  0.750  0.571  0.826  1.0
  Cs  Cs3  1  0.250  0.429  0.174  1.0
  Ca  Ca4  1  0.250  0.162  0.943  1.0
  Ca  Ca5  1  0.750  0.838  0.057  1.0
  Ca  Ca6  1  0.250  0.662  0.557  1.0
  Ca  Ca7  1  0.750  0.338  0.443  1.0
  I  I8  1  0.750  0.330  0.003  1.0
  I  I9  1  0.250  0.670  0.997  1.0
  I  I10  1  0.750  0.830  0.497  1.0
  I  I11  1  0.250  0.170  0.503  1.0
  I  I12  1  0.250  0.026  0.103  1.0
  I  I13  1  0.750  0.974  0.897  1.0
  I  I14  1  0.250  0.526  0.397  1.0
  I  I15  1  0.750  0.474  0.603  1.0
  I  I16  1  0.250  0.287  0.789  1.0
  I  I17  1  0.750  0.713  0.211  1.0
  I  I18  1  0.250  0.787  0.711  1.0
  I  I19  1  0.750  0.213  0.289  1.0
[/CIF]
.
The material structure described by CsCaI3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to one I(2), three equivalent I(1), and four equivalent I(3) atoms. Ca(1) is bonded to one I(3), two equivalent I(1), and three equivalent I(2) atoms to form edge-sharing CaI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Cs(1) and three equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Ca(1) atom. is represented by the CIF file [CIF]
data_CsCaI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.728
_cell_length_b   10.717
_cell_length_c   17.799
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   901.911
_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  0.750  0.071  0.674  1.0
  Cs  Cs1  1  0.250  0.929  0.326  1.0
  Cs  Cs2  1  0.750  0.571  0.826  1.0
  Cs  Cs3  1  0.250  0.429  0.174  1.0
  Ca  Ca4  1  0.250  0.162  0.943  1.0
  Ca  Ca5  1  0.750  0.838  0.057  1.0
  Ca  Ca6  1  0.250  0.662  0.557  1.0
  Ca  Ca7  1  0.750  0.338  0.443  1.0
  I  I8  1  0.750  0.330  0.003  1.0
  I  I9  1  0.250  0.670  0.997  1.0
  I  I10  1  0.750  0.830  0.497  1.0
  I  I11  1  0.250  0.170  0.503  1.0
  I  I12  1  0.250  0.026  0.103  1.0
  I  I13  1  0.750  0.974  0.897  1.0
  I  I14  1  0.250  0.526  0.397  1.0
  I  I15  1  0.750  0.474  0.603  1.0
  I  I16  1  0.250  0.287  0.789  1.0
  I  I17  1  0.750  0.713  0.211  1.0
  I  I18  1  0.250  0.787  0.711  1.0
  I  I19  1  0.750  0.213  0.289  1.0
[/CIF]
.