data_BaCr4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr4Ir
_chemical_formula_sum   'Ba1 Cr4 Ir1'
_cell_volume   92.48
_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  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.48  0.48  0.69  1.0
  Cr  Cr2  1  0.48  0.69  0.48  1.0
  Cr  Cr3  1  0.69  0.48  0.48  1.0
  Cr  Cr4  1  0.69  0.69  0.69  1.0
  Ir  Ir5  1  0.38  0.38  0.38  1.0

data_BaCr4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCr4Ir
_chemical_formula_sum   'Ba3 Cr12 Ir3'
_cell_volume   277.44
_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  0.0  1.0
  Cr  Cr1  9  0.07  0.14  0.45  1.0
  Cr  Cr2  3  0.0  0.0  0.31  1.0
  Ir  Ir3  3  0.0  0.0  0.62  1.0

Ba Cr Cr Cr Cr Ir
BaCr4Ir crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Cr(2), nine equivalent Cr(1), and three equivalent Ir(1) atoms. There are three shorter (2.95 Å) and one longer (3.81 Å) Ba(1)-Cr(2) bond length. There are six shorter (3.02 Å) and three longer (3.60 Å) Ba(1)-Cr(1) bond lengths. All Ba(1)-Ir(1) bond lengths are 3.00 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1), one Cr(2), two equivalent Cr(1), and two equivalent Ir(1) atoms. The Cr(1)-Cr(2) bond length is 1.83 Å. Both Cr(1)-Cr(1) bond lengths are 1.06 Å. There is one shorter (2.21 Å) and one longer (3.08 Å) Cr(1)-Ir(1) bond length. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to four equivalent Ba(1), three equivalent Cr(1), and three equivalent Ir(1) atoms. All Cr(2)-Ir(1) bond lengths are 2.95 Å. Ir(1) is bonded to three equivalent Ba(1), three equivalent Cr(2), and six equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing IrBa3Cr9 cuboctahedra.