data_BaZrBiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrBiIr
_chemical_formula_sum   'Ba1 Zr1 Bi1 Ir1'
_cell_volume   98.0
_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  0.83  0.83  0.83  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.49  0.49  0.49  1.0
  Ir  Ir2  1  0.66  0.66  0.66  1.0

data_BaZrBiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrBiIr
_chemical_formula_sum   'Ba3 Zr3 Bi3 Ir3'
_cell_volume   294.01
_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  0.17  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.51  1.0
  Ir  Ir3  3  0.0  0.0  0.34  1.0

Ba Zr Bi Ir
BaZrIrBi crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Zr(1), one Ir(1), and three equivalent Bi(1) atoms to form distorted BaZrBi3Ir trigonal bipyramids that share corners with six equivalent Ba(1)ZrBi3Ir trigonal bipyramids,  a cornercorner with one Bi(1)Ba3Ir trigonal pyramid, and edges with three equivalent Ir(1)BaZr3Bi trigonal bipyramids. The Ba(1)-Zr(1) bond length is 2.16 Å. The Ba(1)-Ir(1) bond length is 2.16 Å. All Ba(1)-Bi(1) bond lengths are 2.99 Å. Zr(1) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Ir(1) atoms. All Zr(1)-Ir(1) bond lengths are 2.99 Å. Ir(1) is bonded to one Ba(1), three equivalent Zr(1), and one Bi(1) atom to form distorted IrBaZr3Bi trigonal bipyramids that share corners with six equivalent Ir(1)BaZr3Bi trigonal bipyramids, corners with three equivalent Bi(1)Ba3Ir trigonal pyramids, and edges with three equivalent Ba(1)ZrBi3Ir trigonal bipyramids. The Ir(1)-Bi(1) bond length is 2.16 Å. Bi(1) is bonded to three equivalent Ba(1) and one Ir(1) atom to form distorted BiBa3Ir trigonal pyramids that share  a cornercorner with one Ba(1)ZrBi3Ir trigonal bipyramid, corners with three equivalent Ir(1)BaZr3Bi trigonal bipyramids, and corners with six equivalent Bi(1)Ba3Ir trigonal pyramids.