data_BaTlZnIr
_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   BaTlZnIr
_chemical_formula_sum   'Ba1 Tl1 Zn1 Ir1'
_cell_volume   99.61
_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  0.52  0.52  0.52  1.0
  Tl  Tl2  1  0.84  0.84  0.84  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.68  0.68  0.68  1.0

data_BaTlZnIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_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   BaTlZnIr
_chemical_formula_sum   'Ba3 Tl3 Zn3 Ir3'
_cell_volume   298.82
_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  0.48  1.0
  Tl  Tl1  3  0.0  0.0  0.16  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.32  1.0

Ba Tl Zn Ir
BaIrZnTl crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to one Ir(1) and three equivalent Tl(1) atoms. The Ba(1)-Ir(1) bond length is 2.04 Å. All Ba(1)-Tl(1) bond lengths are 3.01 Å. Ir(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Zn(1), and one Tl(1) atom. All Ir(1)-Zn(1) bond lengths are 3.01 Å. The Ir(1)-Tl(1) bond length is 2.04 Å. Zn(1) is bonded to three equivalent Ir(1) and one Tl(1) atom to form distorted ZnTlIr3 trigonal pyramids that share corners with three equivalent Tl(1)Ba3ZnIr trigonal bipyramids and corners with six equivalent Zn(1)TlIr3 trigonal pyramids. The Zn(1)-Tl(1) bond length is 2.04 Å. Tl(1) is bonded to three equivalent Ba(1), one Ir(1), and one Zn(1) atom to form distorted TlBa3ZnIr trigonal bipyramids that share corners with six equivalent Tl(1)Ba3ZnIr trigonal bipyramids and corners with three equivalent Zn(1)TlIr3 trigonal pyramids.