data_Ba2LaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   60.39
_cell_angle_beta   60.39
_cell_angle_gamma   60.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaIrO6
_chemical_formula_sum   'Ba2 La1 Ir1 O6'
_cell_volume   161.38
_cell_formula_units_Z   1
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  0.0  0.0  0.74  1.0
  Ba  Ba1  1  0.0  0.0  0.14  1.0
  La  La2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.44  1.0
  O  O4  1  0.5  0.63  0.3  1.0
  O  O5  1  0.29  0.98  0.3  1.0
  O  O6  1  0.21  0.39  0.3  1.0
  O  O7  1  0.5  0.37  0.59  1.0
  O  O8  1  0.71  0.02  0.59  1.0
  O  O9  1  0.79  0.61  0.59  1.0

data_Ba2LaIrO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   60.39
_cell_angle_beta   60.39
_cell_angle_gamma   60.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaIrO6
_chemical_formula_sum   'Ba2 La1 Ir1 O6'
_cell_volume   161.38
_cell_formula_units_Z   1
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  0.0  0.0  0.26  1.0
  Ba  Ba1  1  0.0  0.0  0.86  1.0
  La  La2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.56  1.0
  O  O4  1  0.02  0.71  0.7  1.0
  O  O5  1  0.37  0.5  0.7  1.0
  O  O6  1  0.39  0.21  0.41  1.0
  O  O7  1  0.61  0.79  0.7  1.0
  O  O8  1  0.63  0.5  0.41  1.0
  O  O9  1  0.98  0.29  0.41  1.0

Ba Ba La Ir O O O O O O
Ba2LaIrO6 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one La(1), one Ir(1), one O(3), and one O(6) atom. The Ba(1)-La(1) bond length is 1.59 Å. The Ba(1)-Ir(1) bond length is 1.82 Å. The Ba(1)-O(3) bond length is 2.78 Å. The Ba(1)-O(6) bond length is 3.07 Å. In the second Ba site, Ba(2) is bonded in a distorted linear geometry to one La(1), one Ir(1), one O(3), and one O(6) atom. The Ba(2)-La(1) bond length is 0.87 Å. The Ba(2)-Ir(1) bond length is 1.82 Å. The Ba(2)-O(3) bond length is 3.07 Å. The Ba(2)-O(6) bond length is 2.78 Å. La(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one O(3), and one O(6) atom. The La(1)-O(3) bond length is 3.11 Å. The La(1)-O(6) bond length is 3.32 Å. Ir(1) is bonded in a square co-planar geometry to one Ba(1), one Ba(2), one O(2), one O(3), and one O(5) atom. The Ir(1)-O(2) bond length is 1.52 Å. The Ir(1)-O(3) bond length is 2.78 Å. The Ir(1)-O(5) bond length is 1.52 Å. There are five inequivalent O sites. In the first O site, O(1,4) is bonded in a 2-coordinate geometry to one O(1,4) and one O(2) atom. The O(1,4)-O(1,4) bond length is 1.68 Å. The O(1,4)-O(2) bond length is 1.90 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Ir(1) and one O(1,4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the fourth O site, O(5) is bonded in a single-bond geometry to one Ir(1) and one O(1,4) atom. The O(5)-O(1,4) bond length is 1.90 Å. In the fifth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one La(1) atom.