data_BaZnBiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnBiIr
_chemical_formula_sum   'Ba1 Zn1 Bi1 Ir1'
_cell_volume   99.77
_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  0.84  0.84  0.84  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.52  0.52  0.52  1.0
  Ir  Ir2  1  0.68  0.68  0.68  1.0

data_BaZnBiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZnBiIr
_chemical_formula_sum   'Ba3 Zn3 Bi3 Ir3'
_cell_volume   299.31
_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  0.16  1.0
  Zn  Zn1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.48  1.0
  Ir  Ir3  3  0.0  0.0  0.32  1.0

Ba Zn Bi Ir
BaIrZnBi crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 2-coordinate geometry to one Ir(1), one Zn(1), and three equivalent Bi(1) atoms. The Ba(1)-Ir(1) bond length is 2.03 Å. The Ba(1)-Zn(1) bond length is 2.03 Å. All Ba(1)-Bi(1) bond lengths are 3.01 Å. Ir(1) is bonded in a 1-coordinate geometry to one Ba(1) and one Bi(1) atom. The Ir(1)-Bi(1) bond length is 2.03 Å. Zn(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. Bi(1) is bonded to three equivalent Ba(1) and one Ir(1) atom to form corner-sharing BiBa3Ir trigonal pyramids.