data_BaY2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Ir
_chemical_formula_sum   'Ba1 Y2 Ir1'
_cell_volume   108.97
_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  0.79  0.79  0.79  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.9  0.9  0.9  1.0
  Ir  Ir1  1  0.69  0.69  0.69  1.0

data_BaY2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   13.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaY2Ir
_chemical_formula_sum   'Ba3 Y6 Ir3'
_cell_volume   326.9
_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  0.21  1.0
  Y  Y1  3  0.0  0.0  -0.0  1.0
  Y  Y2  3  0.0  0.0  0.1  1.0
  Ir  Ir3  3  0.0  0.0  0.31  1.0

Ba Y Y Ir
Ba Y Y Ir 0 3 o o o 0 2 o o o 1 2 - - - 
BaY2Ir crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to one Y(2) and one Ir(1) atom. The Ba(1)-Y(2) bond length is 1.37 Å. The Ba(1)-Ir(1) bond length is 1.37 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one Y(2) and three equivalent Ir(1) atoms to form distorted corner-sharing YYIr3 trigonal pyramids. The Y(1)-Y(2) bond length is 1.37 Å. All Y(1)-Ir(1) bond lengths are 3.11 Å. In the second Y site, Y(2) is bonded in a distorted linear geometry to one Ba(1) and one Y(1) atom. Ir(1) is bonded in a single-bond geometry to one Ba(1) and three equivalent Y(1) atoms.