data_BaLa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   10.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLa2Ir
_chemical_formula_sum   'Ba1 La2 Ir1'
_cell_volume   143.11
_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  0.0  1.0
  La  La2  1  0.85  0.85  0.83  1.0
  La  La3  1  0.85  0.85  0.58  1.0
  Ir  Ir1  1  0.0  0.0  0.2  1.0

data_BaLa2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   10.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLa2Ir
_chemical_formula_sum   'Ba2 La4 Ir2'
_cell_volume   286.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  La  La1  2  0.35  0.5  0.58  1.0
  La  La2  2  0.35  0.5  0.83  1.0
  Ir  Ir3  2  0.0  0.0  0.2  1.0

Ba La La Ir
Ba La La Ir 0 1 - - - 0 3 o o o 1 2 o o o 
BaLa2Ir crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a bent 150 degrees geometry to one La(1) and one Ir(1) atom. The Ba(1)-La(1) bond length is 1.96 Å. The Ba(1)-Ir(1) bond length is 2.09 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one Ba(1) and one La(2) atom. The La(1)-La(2) bond length is 2.60 Å. In the second La site, La(2) is bonded to one La(1), four equivalent La(2), and one Ir(1) atom to form a mixture of distorted edge and corner-sharing LaLa5Ir octahedra. The corner-sharing octahedra are not tilted. All La(2)-La(2) bond lengths are 3.71 Å. The La(2)-Ir(1) bond length is 3.97 Å. Ir(1) is bonded in a single-bond geometry to one Ba(1) and one La(2) atom.