The material described by CaThI6 is Upper Bainite-derived structured and crystallizes in the trigonal P-31c space group. Ca(1) is bonded to six equivalent I(1) atoms to form CaI6 octahedra that share corners with six equivalent Th(1)I6 octahedra. The corner-sharing octahedral tilt angles are 48°. Th(1) is bonded to six equivalent I(1) atoms to form ThI6 octahedra that share corners with six equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles are 48°. I(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one Th(1) atom. is represented by the CIF card [CIF]
data_CaThI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.737
_cell_length_b   7.737
_cell_length_c   14.351
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   743.917
_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
  Ca  Ca0  1  0.667  0.333  0.750  1.0
  Ca  Ca1  1  0.333  0.667  0.250  1.0
  Th  Th2  1  0.000  0.000  0.500  1.0
  Th  Th3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.673  0.001  0.623  1.0
  I  I5  1  0.327  0.999  0.377  1.0
  I  I6  1  0.999  0.672  0.623  1.0
  I  I7  1  0.673  0.672  0.877  1.0
  I  I8  1  0.001  0.328  0.377  1.0
  I  I9  1  0.327  0.328  0.123  1.0
  I  I10  1  0.328  0.327  0.623  1.0
  I  I11  1  0.999  0.327  0.877  1.0
  I  I12  1  0.672  0.673  0.377  1.0
  I  I13  1  0.001  0.673  0.123  1.0
  I  I14  1  0.328  0.001  0.877  1.0
  I  I15  1  0.672  0.999  0.123  1.0
[/CIF]
.
The material described by CaThI6 is Upper Bainite-derived structured and crystallizes in the trigonal P-31c space group. Ca(1) is bonded to six equivalent I(1) atoms to form CaI6 octahedra that share corners with six equivalent Th(1)I6 octahedra. The corner-sharing octahedral tilt angles are 48°. Th(1) is bonded to six equivalent I(1) atoms to form ThI6 octahedra that share corners with six equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles are 48°. I(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one Th(1) atom. is represented by the CIF card [CIF]
data_CaThI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.737
_cell_length_b   7.737
_cell_length_c   14.351
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   743.917
_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
  Ca  Ca0  1  0.667  0.333  0.750  1.0
  Ca  Ca1  1  0.333  0.667  0.250  1.0
  Th  Th2  1  0.000  0.000  0.500  1.0
  Th  Th3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.673  0.001  0.623  1.0
  I  I5  1  0.327  0.999  0.377  1.0
  I  I6  1  0.999  0.672  0.623  1.0
  I  I7  1  0.673  0.672  0.877  1.0
  I  I8  1  0.001  0.328  0.377  1.0
  I  I9  1  0.327  0.328  0.123  1.0
  I  I10  1  0.328  0.327  0.623  1.0
  I  I11  1  0.999  0.327  0.877  1.0
  I  I12  1  0.672  0.673  0.377  1.0
  I  I13  1  0.001  0.673  0.123  1.0
  I  I14  1  0.328  0.001  0.877  1.0
  I  I15  1  0.672  0.999  0.123  1.0
[/CIF]
.