The crystal structure described by Sr3CaIrO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ir(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to four equivalent Sr(1), one Ca(1), and one Ir(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4CaIr octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3CaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.865
_cell_length_b   6.865
_cell_length_c   6.865
_cell_angle_alpha   91.476
_cell_angle_beta   91.476
_cell_angle_gamma   91.476
_symmetry_Int_Tables_number   1
_cell_volume   323.149
_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
  Sr  Sr0  1  0.886  0.250  0.614  1.0
  Sr  Sr1  1  0.386  0.114  0.750  1.0
  Sr  Sr2  1  0.750  0.386  0.114  1.0
  Sr  Sr3  1  0.250  0.614  0.886  1.0
  Sr  Sr4  1  0.614  0.886  0.250  1.0
  Sr  Sr5  1  0.114  0.750  0.386  1.0
  Ca  Ca6  1  0.750  0.750  0.750  1.0
  Ca  Ca7  1  0.250  0.250  0.250  1.0
  Ir  Ir8  1  0.500  0.500  0.500  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.919  0.714  0.050  1.0
  O  O11  1  0.450  0.786  0.581  1.0
  O  O12  1  0.050  0.919  0.714  1.0
  O  O13  1  0.286  0.950  0.081  1.0
  O  O14  1  0.950  0.081  0.286  1.0
  O  O15  1  0.714  0.050  0.919  1.0
  O  O16  1  0.581  0.450  0.786  1.0
  O  O17  1  0.786  0.581  0.450  1.0
  O  O18  1  0.419  0.550  0.214  1.0
  O  O19  1  0.214  0.419  0.550  1.0
  O  O20  1  0.550  0.214  0.419  1.0
  O  O21  1  0.081  0.286  0.950  1.0
[/CIF]
.
The crystal structure described by Sr3CaIrO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ir(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to four equivalent Sr(1), one Ca(1), and one Ir(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4CaIr octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3CaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.865
_cell_length_b   6.865
_cell_length_c   6.865
_cell_angle_alpha   91.476
_cell_angle_beta   91.476
_cell_angle_gamma   91.476
_symmetry_Int_Tables_number   1
_cell_volume   323.149
_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
  Sr  Sr0  1  0.886  0.250  0.614  1.0
  Sr  Sr1  1  0.386  0.114  0.750  1.0
  Sr  Sr2  1  0.750  0.386  0.114  1.0
  Sr  Sr3  1  0.250  0.614  0.886  1.0
  Sr  Sr4  1  0.614  0.886  0.250  1.0
  Sr  Sr5  1  0.114  0.750  0.386  1.0
  Ca  Ca6  1  0.750  0.750  0.750  1.0
  Ca  Ca7  1  0.250  0.250  0.250  1.0
  Ir  Ir8  1  0.500  0.500  0.500  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.919  0.714  0.050  1.0
  O  O11  1  0.450  0.786  0.581  1.0
  O  O12  1  0.050  0.919  0.714  1.0
  O  O13  1  0.286  0.950  0.081  1.0
  O  O14  1  0.950  0.081  0.286  1.0
  O  O15  1  0.714  0.050  0.919  1.0
  O  O16  1  0.581  0.450  0.786  1.0
  O  O17  1  0.786  0.581  0.450  1.0
  O  O18  1  0.419  0.550  0.214  1.0
  O  O19  1  0.214  0.419  0.550  1.0
  O  O20  1  0.550  0.214  0.419  1.0
  O  O21  1  0.081  0.286  0.950  1.0
[/CIF]
.