data_BaTlCrIr
_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   BaTlCrIr
_chemical_formula_sum   'Ba1 Tl1 Cr1 Ir1'
_cell_volume   99.43
_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  0.68  0.68  0.68  1.0
  Tl  Tl3  1  0.84  0.84  0.84  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.52  0.52  0.52  1.0

data_BaTlCrIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTlCrIr
_chemical_formula_sum   'Ba3 Tl3 Cr3 Ir3'
_cell_volume   298.3
_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  0.32  1.0
  Tl  Tl1  3  0.0  0.0  0.16  1.0
  Cr  Cr2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.48  1.0

Ba Tl Cr Ir
Ba Tl Cr Ir 0 3 o o o 0 1 o o o 1 2 + + + 
BaCrIrTl crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to three equivalent Cr(1), one Ir(1), and one Tl(1) atom. All Ba(1)-Cr(1) bond lengths are 3.01 Å. The Ba(1)-Ir(1) bond length is 2.06 Å. The Ba(1)-Tl(1) bond length is 2.06 Å. Cr(1) is bonded to three equivalent Ba(1) and one Tl(1) atom to form CrBa3Tl trigonal pyramids that share corners with three equivalent Tl(1)BaCrIr3 trigonal bipyramids and corners with six equivalent Cr(1)Ba3Tl trigonal pyramids. The Cr(1)-Tl(1) bond length is 2.06 Å. Ir(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Tl(1) atoms. All Ir(1)-Tl(1) bond lengths are 3.01 Å. Tl(1) is bonded to one Ba(1), one Cr(1), and three equivalent Ir(1) atoms to form distorted TlBaCrIr3 trigonal bipyramids that share corners with six equivalent Tl(1)BaCrIr3 trigonal bipyramids and corners with three equivalent Cr(1)Ba3Tl trigonal pyramids.