data_Sr3CuIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.69
_cell_angle_alpha   91.13
_cell_angle_beta   91.13
_cell_angle_gamma   91.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3CuIrO6
_chemical_formula_sum   'Sr6 Cu2 Ir2 O12'
_cell_volume   301.49
_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  Sr16  1  0.32  0.29  0.53  1.0
  Sr  Sr17  1  0.22  0.71  0.87  1.0
  Sr  Sr18  1  0.53  0.82  0.01  1.0
  Sr  Sr19  1  0.62  0.18  0.67  1.0
  Sr  Sr20  1  0.92  0.29  0.82  1.0
  Sr  Sr21  1  0.83  0.71  0.16  1.0
  Cu  Cu0  1  0.62  0.89  0.67  1.0
  Cu  Cu1  1  0.53  0.11  0.01  1.0
  Ir  Ir2  1  0.33  0.42  0.0  1.0
  Ir  Ir3  1  0.24  0.58  0.34  1.0
  O  O4  1  0.5  0.23  0.78  1.0
  O  O5  1  0.96  0.53  0.44  1.0
  O  O6  1  0.09  0.53  0.59  1.0
  O  O7  1  0.99  0.27  0.49  1.0
  O  O8  1  0.6  0.77  0.43  1.0
  O  O9  1  0.89  0.73  0.83  1.0
  O  O10  1  0.26  0.27  0.85  1.0
  O  O11  1  0.55  0.23  0.25  1.0
  O  O12  1  0.16  0.73  0.2  1.0
  O  O13  1  0.06  0.47  0.1  1.0
  O  O14  1  0.18  0.47  0.24  1.0
  O  O15  1  0.64  0.77  0.91  1.0

data_Sr3CuIrO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.69
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   91.96
_cell_angle_beta   91.13
_cell_angle_gamma   91.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3CuIrO6
_chemical_formula_sum   'Sr6 Cu2 Ir2 O12'
_cell_volume   301.49
_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  0.01  0.53  0.82  1.0
  Sr  Sr1  1  0.16  0.83  0.71  1.0
  Sr  Sr2  1  0.53  0.32  0.29  1.0
  Sr  Sr3  1  0.67  0.62  0.18  1.0
  Sr  Sr4  1  0.82  0.92  0.29  1.0
  Sr  Sr5  1  0.87  0.22  0.71  1.0
  Cu  Cu6  1  0.01  0.53  0.11  1.0
  Cu  Cu7  1  0.67  0.62  0.89  1.0
  Ir  Ir8  1  0.0  0.33  0.42  1.0
  Ir  Ir9  1  0.34  0.24  0.58  1.0
  O  O10  1  0.1  0.06  0.47  1.0
  O  O11  1  0.2  0.16  0.73  1.0
  O  O12  1  0.24  0.18  0.47  1.0
  O  O13  1  0.25  0.55  0.23  1.0
  O  O14  1  0.43  0.6  0.77  1.0
  O  O15  1  0.44  0.96  0.53  1.0
  O  O16  1  0.49  0.99  0.27  1.0
  O  O17  1  0.59  0.09  0.53  1.0
  O  O18  1  0.78  0.5  0.23  1.0
  O  O19  1  0.83  0.89  0.73  1.0
  O  O20  1  0.85  0.26  0.27  1.0
  O  O21  1  0.91  0.64  0.77  1.0

Sr Sr Sr Sr Sr Sr Cu Cu Ir Ir O O O O O O O O O O O O
Sr3CuIrO6 crystallizes in the triclinic P1 space group. There are six inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one Ir(2), one O(1), one O(11), one O(3), one O(4), one O(7), and one O(8) atom. The Sr(1)-Ir(2) bond length is 2.43 Å. The Sr(1)-O(1) bond length is 2.11 Å. The Sr(1)-O(11) bond length is 2.45 Å. The Sr(1)-O(3) bond length is 2.31 Å. The Sr(1)-O(4) bond length is 2.23 Å. The Sr(1)-O(7) bond length is 2.23 Å. The Sr(1)-O(8) bond length is 2.47 Å. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one Ir(1), one O(10), one O(3), one O(6), and one O(9) atom. The Sr(2)-Ir(1) bond length is 2.34 Å. The Sr(2)-O(10) bond length is 2.49 Å. The Sr(2)-O(3) bond length is 2.38 Å. The Sr(2)-O(6) bond length is 2.24 Å. The Sr(2)-O(9) bond length is 2.23 Å. In the third Sr site, Sr(3) is bonded in a single-bond geometry to one Cu(2), one O(12), and one O(5) atom. The Sr(3)-Cu(2) bond length is 1.95 Å. The Sr(3)-O(12) bond length is 1.13 Å. The Sr(3)-O(5) bond length is 2.88 Å. In the fourth Sr site, Sr(4) is bonded in a distorted single-bond geometry to one Cu(1), one O(1), one O(4), and one O(8) atom. The Sr(4)-Cu(1) bond length is 1.95 Å. The Sr(4)-O(1) bond length is 1.13 Å. The Sr(4)-O(4) bond length is 2.82 Å. The Sr(4)-O(8) bond length is 2.88 Å. In the fifth Sr site, Sr(5) is bonded in a 4-coordinate geometry to one O(10), one O(3), one O(4), one O(6), and one O(7) atom. The Sr(5)-O(10) bond length is 2.38 Å. The Sr(5)-O(3) bond length is 2.49 Å. The Sr(5)-O(4) bond length is 2.23 Å. The Sr(5)-O(6) bond length is 2.96 Å. The Sr(5)-O(7) bond length is 2.24 Å. In the sixth Sr site, Sr(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(5), one O(6), and one O(9) atom. The Sr(6)-O(10) bond length is 2.31 Å. The Sr(6)-O(12) bond length is 2.11 Å. The Sr(6)-O(2) bond length is 2.45 Å. The Sr(6)-O(5) bond length is 2.47 Å. The Sr(6)-O(6) bond length is 2.23 Å. The Sr(6)-O(9) bond length is 2.23 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted single-bond geometry to one Sr(2), one O(10), one O(7), and one O(8) atom. The Ir(1)-O(10) bond length is 2.01 Å. The Ir(1)-O(7) bond length is 1.43 Å. The Ir(1)-O(8) bond length is 2.55 Å. In the second Ir site, Ir(2) is bonded in a distorted single-bond geometry to one Sr(1), one O(11), one O(2), one O(3), one O(5), and one O(9) atom. The Ir(2)-O(11) bond length is 1.06 Å. The Ir(2)-O(2) bond length is 2.00 Å. The Ir(2)-O(3) bond length is 1.98 Å. The Ir(2)-O(5) bond length is 2.72 Å. The Ir(2)-O(9) bond length is 1.48 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Sr(4), one O(12), one O(5), and one O(6) atom. The Cu(1)-O(12) bond length is 1.80 Å. The Cu(1)-O(5) bond length is 1.76 Å. The Cu(1)-O(6) bond length is 2.39 Å. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one Sr(3), one O(1), and one O(8) atom. The Cu(2)-O(1) bond length is 1.80 Å. The Cu(2)-O(8) bond length is 1.76 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(6), one Ir(2), one O(3), and one O(4) atom. The O(2)-O(3) bond length is 1.26 Å. The O(2)-O(4) bond length is 1.76 Å. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(5), one Ir(2), one O(2), and one O(4) atom. The O(3)-O(4) bond length is 1.92 Å. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(4), one Sr(5), one O(2), and one O(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(6), one Ir(2), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(5), one Sr(6), one Cu(1), and one O(12) atom. The O(6)-O(12) bond length is 1.78 Å. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Sr(1), one Sr(5), and one Ir(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(4), one Ir(1), and one Cu(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Sr(2), one Sr(6), one Ir(2), and one O(10) atom. The O(9)-O(10) bond length is 1.92 Å. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(5), one Sr(6), one Ir(1), one O(11), and one O(9) atom. The O(10)-O(11) bond length is 1.26 Å. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Sr(1), one Ir(2), and one O(10) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Sr(3), one Sr(6), one Cu(1), and one O(6) atom.