data_BaLaTiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaTiIr
_chemical_formula_sum   'Ba1 La1 Ti1 Ir1'
_cell_volume   99.45
_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  0.68  0.68  0.68  1.0
  La  La2  1  0.52  0.52  0.52  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.84  0.84  0.84  1.0

data_BaLaTiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLaTiIr
_chemical_formula_sum   'Ba3 La3 Ti3 Ir3'
_cell_volume   298.36
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.32  1.0
  La  La1  3  0.0  0.0  0.48  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.16  1.0

Ba La Ti Ir
BaLaTiIr crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to one La(1) and one Ir(1) atom. The Ba(1)-La(1) bond length is 2.06 Å. The Ba(1)-Ir(1) bond length is 2.06 Å. La(1) is bonded to one Ba(1) and three equivalent Ir(1) atoms to form distorted LaBaIr3 trigonal pyramids that share  a cornercorner with one Ir(1)BaLa3Ti trigonal bipyramid and corners with six equivalent La(1)BaIr3 trigonal pyramids. All La(1)-Ir(1) bond lengths are 3.01 Å. Ti(1) is bonded in a distorted single-bond geometry to one Ir(1) atom. The Ti(1)-Ir(1) bond length is 2.06 Å. Ir(1) is bonded to one Ba(1), three equivalent La(1), and one Ti(1) atom to form distorted IrBaLa3Ti trigonal bipyramids that share corners with six equivalent Ir(1)BaLa3Ti trigonal bipyramids and  a cornercorner with one La(1)BaIr3 trigonal pyramid.