data_La2YIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2YIr
_chemical_formula_sum   'La2 Y1 Ir1'
_cell_volume   101.7
_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
  La  La1  1  0.56  0.56  0.56  1.0
  La  La2  1  0.7  0.7  0.7  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.85  0.85  0.85  1.0

data_La2YIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2YIr
_chemical_formula_sum   'La6 Y3 Ir3'
_cell_volume   305.1
_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
  La  La0  3  0.0  0.0  0.3  1.0
  La  La1  3  0.0  0.0  0.44  1.0
  Y  Y2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.15  1.0

La La Y Ir
La La Y Ir 0 1 o o o 1 3 o o o 2 3 - - - 
La2YIr crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one La(2) and three equivalent Ir(1) atoms to form distorted corner-sharing LaLaIr3 trigonal pyramids. The La(1)-La(2) bond length is 1.89 Å. All La(1)-Ir(1) bond lengths are 3.06 Å. In the second La site, La(2) is bonded in a distorted single-bond geometry to one La(1) and one Ir(1) atom. The La(2)-Ir(1) bond length is 1.89 Å. Y(1) is bonded in a single-bond geometry to one Ir(1) atom. The Y(1)-Ir(1) bond length is 1.89 Å. Ir(1) is bonded in a distorted linear geometry to one La(2), three equivalent La(1), and one Y(1) atom.