The structure described by Ca4OI6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one O(1), three equivalent I(1), and four equivalent I(2) atoms. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one O(1), three equivalent I(1), and three equivalent I(2) atoms. O(1) is bonded in a tetrahedral geometry to one Ca(2) and three equivalent Ca(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one Ca(2) and three equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to one Ca(2) and four equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Ca4I6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.787
_cell_length_b   10.281
_cell_length_c   10.281
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   712.775
_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  0.983  0.210  0.790  1.0
  Ca  Ca1  1  0.602  0.333  0.667  1.0
  Ca  Ca2  1  0.983  0.579  0.790  1.0
  Ca  Ca3  1  0.983  0.210  0.421  1.0
  Ca  Ca4  1  0.483  0.790  0.579  1.0
  Ca  Ca5  1  0.102  0.667  0.333  1.0
  Ca  Ca6  1  0.483  0.421  0.210  1.0
  Ca  Ca7  1  0.483  0.790  0.210  1.0
  I  I8  1  0.614  0.135  0.865  1.0
  I  I9  1  0.292  0.462  0.924  1.0
  I  I10  1  0.614  0.729  0.865  1.0
  I  I11  1  0.292  0.076  0.538  1.0
  I  I12  1  0.292  0.462  0.538  1.0
  I  I13  1  0.114  0.865  0.729  1.0
  I  I14  1  0.614  0.135  0.271  1.0
  I  I15  1  0.792  0.538  0.462  1.0
  I  I16  1  0.792  0.924  0.462  1.0
  I  I17  1  0.114  0.271  0.135  1.0
  I  I18  1  0.792  0.538  0.076  1.0
  I  I19  1  0.114  0.865  0.135  1.0
  O  O20  1  0.891  0.333  0.667  1.0
  O  O21  1  0.391  0.667  0.333  1.0
[/CIF]
.
The structure described by Ca4OI6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one O(1), three equivalent I(1), and four equivalent I(2) atoms. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one O(1), three equivalent I(1), and three equivalent I(2) atoms. O(1) is bonded in a tetrahedral geometry to one Ca(2) and three equivalent Ca(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one Ca(2) and three equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to one Ca(2) and four equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Ca4I6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.787
_cell_length_b   10.281
_cell_length_c   10.281
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   712.775
_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  0.983  0.210  0.790  1.0
  Ca  Ca1  1  0.602  0.333  0.667  1.0
  Ca  Ca2  1  0.983  0.579  0.790  1.0
  Ca  Ca3  1  0.983  0.210  0.421  1.0
  Ca  Ca4  1  0.483  0.790  0.579  1.0
  Ca  Ca5  1  0.102  0.667  0.333  1.0
  Ca  Ca6  1  0.483  0.421  0.210  1.0
  Ca  Ca7  1  0.483  0.790  0.210  1.0
  I  I8  1  0.614  0.135  0.865  1.0
  I  I9  1  0.292  0.462  0.924  1.0
  I  I10  1  0.614  0.729  0.865  1.0
  I  I11  1  0.292  0.076  0.538  1.0
  I  I12  1  0.292  0.462  0.538  1.0
  I  I13  1  0.114  0.865  0.729  1.0
  I  I14  1  0.614  0.135  0.271  1.0
  I  I15  1  0.792  0.538  0.462  1.0
  I  I16  1  0.792  0.924  0.462  1.0
  I  I17  1  0.114  0.271  0.135  1.0
  I  I18  1  0.792  0.538  0.076  1.0
  I  I19  1  0.114  0.865  0.135  1.0
  O  O20  1  0.891  0.333  0.667  1.0
  O  O21  1  0.391  0.667  0.333  1.0
[/CIF]
.