The material structure described by Ca3I3P is Corundum-derived structured and crystallizes in the cubic I4_132 space group. Ca(1) is bonded to two equivalent P(1) and four equivalent I(1) atoms to form a mixture of corner and edge-sharing CaP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. P(1) is bonded to six equivalent Ca(1) atoms to form edge-sharing PCa6 octahedra. I(1) is bonded in a rectangular see-saw-like geometry to four equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Ca3PI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.724
_cell_length_b   10.724
_cell_length_c   10.724
_cell_angle_alpha   109.474
_cell_angle_beta   109.471
_cell_angle_gamma   109.468
_symmetry_Int_Tables_number   1
_cell_volume   949.427
_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
  Ca  Ca0  1  0.750  0.232  0.268  1.0
  Ca  Ca1  1  0.232  0.268  0.750  1.0
  Ca  Ca2  1  0.464  0.482  0.232  1.0
  Ca  Ca3  1  0.268  0.018  0.036  1.0
  Ca  Ca4  1  0.232  0.464  0.482  1.0
  Ca  Ca5  1  0.018  0.036  0.268  1.0
  Ca  Ca6  1  0.018  0.482  0.750  1.0
  Ca  Ca7  1  0.482  0.232  0.464  1.0
  Ca  Ca8  1  0.750  0.018  0.482  1.0
  Ca  Ca9  1  0.036  0.268  0.018  1.0
  Ca  Ca10  1  0.482  0.750  0.018  1.0
  Ca  Ca11  1  0.268  0.750  0.232  1.0
  P  P12  1  0.500  1.000  0.250  1.0
  P  P13  1  0.250  0.500  0.000  1.0
  P  P14  1  1.000  0.250  0.500  1.0
  P  P15  1  0.250  0.250  0.250  1.0
  I  I16  1  0.997  0.993  0.747  1.0
  I  I17  1  0.993  0.747  0.997  1.0
  I  I18  1  0.250  0.997  0.503  1.0
  I  I19  1  0.747  0.997  0.993  1.0
  I  I20  1  0.503  0.250  0.997  1.0
  I  I21  1  0.747  0.250  0.753  1.0
  I  I22  1  0.503  0.753  0.507  1.0
  I  I23  1  0.997  0.503  0.250  1.0
  I  I24  1  0.507  0.503  0.753  1.0
  I  I25  1  0.250  0.753  0.747  1.0
  I  I26  1  0.753  0.507  0.503  1.0
  I  I27  1  0.753  0.747  0.250  1.0
[/CIF]
.
The material structure described by Ca3I3P is Corundum-derived structured and crystallizes in the cubic I4_132 space group. Ca(1) is bonded to two equivalent P(1) and four equivalent I(1) atoms to form a mixture of corner and edge-sharing CaP2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. P(1) is bonded to six equivalent Ca(1) atoms to form edge-sharing PCa6 octahedra. I(1) is bonded in a rectangular see-saw-like geometry to four equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Ca3PI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.724
_cell_length_b   10.724
_cell_length_c   10.724
_cell_angle_alpha   109.474
_cell_angle_beta   109.471
_cell_angle_gamma   109.468
_symmetry_Int_Tables_number   1
_cell_volume   949.427
_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
  Ca  Ca0  1  0.750  0.232  0.268  1.0
  Ca  Ca1  1  0.232  0.268  0.750  1.0
  Ca  Ca2  1  0.464  0.482  0.232  1.0
  Ca  Ca3  1  0.268  0.018  0.036  1.0
  Ca  Ca4  1  0.232  0.464  0.482  1.0
  Ca  Ca5  1  0.018  0.036  0.268  1.0
  Ca  Ca6  1  0.018  0.482  0.750  1.0
  Ca  Ca7  1  0.482  0.232  0.464  1.0
  Ca  Ca8  1  0.750  0.018  0.482  1.0
  Ca  Ca9  1  0.036  0.268  0.018  1.0
  Ca  Ca10  1  0.482  0.750  0.018  1.0
  Ca  Ca11  1  0.268  0.750  0.232  1.0
  P  P12  1  0.500  1.000  0.250  1.0
  P  P13  1  0.250  0.500  0.000  1.0
  P  P14  1  1.000  0.250  0.500  1.0
  P  P15  1  0.250  0.250  0.250  1.0
  I  I16  1  0.997  0.993  0.747  1.0
  I  I17  1  0.993  0.747  0.997  1.0
  I  I18  1  0.250  0.997  0.503  1.0
  I  I19  1  0.747  0.997  0.993  1.0
  I  I20  1  0.503  0.250  0.997  1.0
  I  I21  1  0.747  0.250  0.753  1.0
  I  I22  1  0.503  0.753  0.507  1.0
  I  I23  1  0.997  0.503  0.250  1.0
  I  I24  1  0.507  0.503  0.753  1.0
  I  I25  1  0.250  0.753  0.747  1.0
  I  I26  1  0.753  0.507  0.503  1.0
  I  I27  1  0.753  0.747  0.250  1.0
[/CIF]
.