data_Ba3SrIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   14.93
_cell_angle_alpha   91.24
_cell_angle_beta   91.24
_cell_angle_gamma   119.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3SrIr2O9
_chemical_formula_sum   'Ba6 Sr2 Ir4 O18'
_cell_volume   450.15
_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
  Ba  Ba0  1  0.64  0.3  0.81  1.0
  Ba  Ba1  1  0.33  0.3  0.55  1.0
  Ba  Ba2  1  0.65  0.7  0.1  1.0
  Ba  Ba3  1  0.97  0.7  0.36  1.0
  Ba  Ba4  1  0.49  0.0  0.18  1.0
  Ba  Ba5  1  0.81  1.0  0.73  1.0
  Sr  Sr28  1  0.68  0.0  0.46  1.0
  Sr  Sr29  1  0.0  0.0  0.0  1.0
  Ir  Ir6  1  0.64  0.34  0.98  1.0
  Ir  Ir7  1  0.97  0.34  0.48  1.0
  Ir  Ir8  1  0.65  0.66  0.94  1.0
  Ir  Ir9  1  0.32  0.66  0.43  1.0
  O  O10  1  0.17  0.93  0.01  1.0
  O  O11  1  0.8  0.93  0.35  1.0
  O  O12  1  0.12  0.07  0.9  1.0
  O  O13  1  0.49  0.07  0.56  1.0
  O  O14  1  0.49  0.95  0.58  1.0
  O  O15  1  0.48  0.95  0.78  1.0
  O  O16  1  0.8  0.05  0.33  1.0
  O  O17  1  0.81  0.05  0.13  1.0
  O  O18  1  0.81  0.28  0.9  1.0
  O  O19  1  0.16  0.28  0.47  1.0
  O  O20  1  0.48  0.72  0.01  1.0
  O  O21  1  0.13  0.72  0.44  1.0
  O  O22  1  0.07  0.41  0.99  1.0
  O  O23  1  0.9  0.41  0.38  1.0
  O  O24  1  0.22  0.59  0.92  1.0
  O  O25  1  0.39  0.59  0.53  1.0
  O  O26  1  0.49  0.03  0.18  1.0
  O  O27  1  0.81  0.97  0.73  1.0

data_Ba3SrIr2O9
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   14.93
_cell_angle_alpha   91.24
_cell_angle_beta   91.24
_cell_angle_gamma   119.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3SrIr2O9
_chemical_formula_sum   'Ba6 Sr2 Ir4 O18'
_cell_volume   450.15
_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
  Ba  Ba0  1  0.33  0.3  0.55  1.0
  Ba  Ba1  1  0.49  0.0  0.18  1.0
  Ba  Ba2  1  0.64  0.3  0.81  1.0
  Ba  Ba3  1  0.65  0.7  0.1  1.0
  Ba  Ba4  1  0.81  1.0  0.73  1.0
  Ba  Ba5  1  0.97  0.7  0.36  1.0
  Sr  Sr6  1  0.0  0.0  0.0  1.0
  Sr  Sr7  1  0.68  0.0  0.46  1.0
  Ir  Ir8  1  0.32  0.66  0.43  1.0
  Ir  Ir9  1  0.64  0.34  0.98  1.0
  Ir  Ir10  1  0.65  0.66  0.94  1.0
  Ir  Ir11  1  0.97  0.34  0.48  1.0
  O  O12  1  0.07  0.41  0.99  1.0
  O  O13  1  0.12  0.07  0.9  1.0
  O  O14  1  0.13  0.72  0.44  1.0
  O  O15  1  0.16  0.28  0.47  1.0
  O  O16  1  0.17  0.93  0.01  1.0
  O  O17  1  0.22  0.59  0.92  1.0
  O  O18  1  0.39  0.59  0.53  1.0
  O  O19  1  0.48  0.95  0.78  1.0
  O  O20  1  0.48  0.72  0.01  1.0
  O  O21  1  0.49  0.03  0.18  1.0
  O  O22  1  0.49  0.07  0.56  1.0
  O  O23  1  0.49  0.95  0.58  1.0
  O  O24  1  0.8  0.05  0.33  1.0
  O  O25  1  0.8  0.93  0.35  1.0
  O  O26  1  0.81  0.97  0.73  1.0
  O  O27  1  0.81  0.28  0.9  1.0
  O  O28  1  0.81  0.05  0.13  1.0
  O  O29  1  0.9  0.41  0.38  1.0

Ba Ba Ba Ba Ba Ba Sr Sr Ir Ir Ir Ir O O O O O O O O O O O O O O O O O O
Ba3SrIr2O9 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted L-shaped geometry to one O(6) and one O(9) atom. The Ba(1)-O(6) bond length is 1.83 Å. The Ba(1)-O(9) bond length is 1.64 Å. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one O(10), one O(16), and one O(4) atom. The Ba(2)-O(10) bond length is 1.56 Å. The Ba(2)-O(16) bond length is 1.63 Å. The Ba(2)-O(4) bond length is 2.00 Å. In the third Ba site, Ba(3) is bonded in a distorted L-shaped geometry to one O(11) and one O(8) atom. The Ba(3)-O(11) bond length is 1.64 Å. The Ba(3)-O(8) bond length is 1.83 Å. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one O(12), one O(14), and one O(2) atom. The Ba(4)-O(12) bond length is 1.56 Å. The Ba(4)-O(14) bond length is 1.63 Å. The Ba(4)-O(2) bond length is 2.00 Å. In the fifth Ba site, Ba(5) is bonded in a single-bond geometry to one O(17), one O(7), and one O(8) atom. The Ba(5)-O(17) bond length is 0.16 Å. The Ba(5)-O(7) bond length is 2.71 Å. The Ba(5)-O(8) bond length is 2.02 Å. In the sixth Ba site, Ba(6) is bonded in a single-bond geometry to one O(18), one O(5), and one O(6) atom. The Ba(6)-O(18) bond length is 0.16 Å. The Ba(6)-O(5) bond length is 2.71 Å. The Ba(6)-O(6) bond length is 2.02 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to one Ir(2), one Ir(4), one O(2), one O(4), one O(5), and one O(7) atom. The Sr(1)-Ir(2) bond length is 1.90 Å. The Sr(1)-Ir(4) bond length is 2.09 Å. The Sr(1)-O(2) bond length is 1.83 Å. The Sr(1)-O(4) bond length is 2.07 Å. The Sr(1)-O(5) bond length is 2.18 Å. The Sr(1)-O(7) bond length is 2.03 Å. In the second Sr site, Sr(2) is bonded in a 2-coordinate geometry to one O(1), one O(13), one O(3), and one O(8) atom. The Sr(2)-O(1) bond length is 1.29 Å. The Sr(2)-O(13) bond length is 2.25 Å. The Sr(2)-O(3) bond length is 1.68 Å. The Sr(2)-O(8) bond length is 2.32 Å. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted single-bond geometry to one O(13) and one O(9) atom. The Ir(1)-O(13) bond length is 2.35 Å. The Ir(1)-O(9) bond length is 1.70 Å. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to one Sr(1), one O(10), and one O(14) atom. The Ir(2)-O(10) bond length is 1.30 Å. The Ir(2)-O(14) bond length is 1.65 Å. In the third Ir site, Ir(3) is bonded in a 1-coordinate geometry to one O(11) and one O(15) atom. The Ir(3)-O(11) bond length is 1.70 Å. The Ir(3)-O(15) bond length is 2.35 Å. In the fourth Ir site, Ir(4) is bonded in a 2-coordinate geometry to one Sr(1), one O(12), and one O(16) atom. The Ir(4)-O(12) bond length is 1.30 Å. The Ir(4)-O(16) bond length is 1.65 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Sr(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(4), one Sr(1), and one O(7) atom. The O(2)-O(7) bond length is 0.85 Å. In the third O site, O(3) is bonded in a single-bond geometry to one Sr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Sr(1), and one O(5) atom. The O(4)-O(5) bond length is 0.85 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(6), one Sr(1), and one O(4) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Ba(1) and one Ba(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(5), one Sr(1), and one O(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ba(3), one Ba(5), and one Sr(2) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Ba(1), one Ir(1), and one O(13) atom. The O(9)-O(13) bond length is 1.82 Å. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ba(2) and one Ir(2) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Ba(3), one Ir(3), and one O(15) atom. The O(11)-O(15) bond length is 1.82 Å. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ba(4) and one Ir(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Sr(2), one Ir(1), one O(15), and one O(9) atom. The O(13)-O(15) bond length is 1.41 Å. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Ba(4) and one Ir(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ir(3), one O(11), and one O(13) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Ba(2) and one Ir(4) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Ba(5) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Ba(6) atom.