The material described by Ba7(IrB)12 is alpha Pu-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one Ir(2) and two equivalent B(1) atoms. In the second Ba site, Ba(2) is bonded in a distorted cuboctahedral geometry to six equivalent Ir(2) and six equivalent B(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent B(2) atoms. In the second Ir site, Ir(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent B(1), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), two equivalent Ir(1), and two equivalent Ir(2) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), and one B(2) atom. is represented by the CIF file [CIF]
data_Ba7(BIr)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.314
_cell_length_b   9.314
_cell_length_c   9.314
_cell_angle_alpha   111.361
_cell_angle_beta   111.361
_cell_angle_gamma   111.361
_symmetry_Int_Tables_number   1
_cell_volume   574.367
_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  0.011  0.708  0.708  1.0
  Ba  Ba1  1  0.708  0.708  0.011  1.0
  Ba  Ba2  1  0.708  0.011  0.708  1.0
  Ba  Ba3  1  0.292  0.989  0.292  1.0
  Ba  Ba4  1  0.989  0.292  0.292  1.0
  Ba  Ba5  1  0.292  0.292  0.989  1.0
  Ba  Ba6  1  0.500  0.500  0.500  1.0
  B  B7  1  0.273  0.727  0.500  1.0
  B  B8  1  0.727  0.500  0.273  1.0
  B  B9  1  0.500  0.273  0.727  1.0
  B  B10  1  0.727  0.273  0.500  1.0
  B  B11  1  0.273  0.500  0.727  1.0
  B  B12  1  0.500  0.727  0.273  1.0
  B  B13  1  0.059  0.941  0.500  1.0
  B  B14  1  0.941  0.500  0.059  1.0
  B  B15  1  0.500  0.059  0.941  1.0
  B  B16  1  0.941  0.059  0.500  1.0
  B  B17  1  0.059  0.500  0.941  1.0
  B  B18  1  0.500  0.941  0.059  1.0
  Ir  Ir19  1  0.670  0.330  0.000  1.0
  Ir  Ir20  1  0.330  0.000  0.670  1.0
  Ir  Ir21  1  0.000  0.670  0.330  1.0
  Ir  Ir22  1  0.330  0.670  0.000  1.0
  Ir  Ir23  1  0.670  0.000  0.330  1.0
  Ir  Ir24  1  0.000  0.330  0.670  1.0
  Ir  Ir25  1  0.616  0.236  0.236  1.0
  Ir  Ir26  1  0.236  0.236  0.616  1.0
  Ir  Ir27  1  0.236  0.616  0.236  1.0
  Ir  Ir28  1  0.764  0.384  0.764  1.0
  Ir  Ir29  1  0.384  0.764  0.764  1.0
  Ir  Ir30  1  0.764  0.764  0.384  1.0
[/CIF]
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The material described by Ba7(IrB)12 is alpha Pu-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one Ir(2) and two equivalent B(1) atoms. In the second Ba site, Ba(2) is bonded in a distorted cuboctahedral geometry to six equivalent Ir(2) and six equivalent B(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent B(2) atoms. In the second Ir site, Ir(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent B(1), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), two equivalent Ir(1), and two equivalent Ir(2) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), and one B(2) atom. is represented by the CIF file [CIF]
data_Ba7(BIr)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.314
_cell_length_b   9.314
_cell_length_c   9.314
_cell_angle_alpha   111.361
_cell_angle_beta   111.361
_cell_angle_gamma   111.361
_symmetry_Int_Tables_number   1
_cell_volume   574.367
_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  0.011  0.708  0.708  1.0
  Ba  Ba1  1  0.708  0.708  0.011  1.0
  Ba  Ba2  1  0.708  0.011  0.708  1.0
  Ba  Ba3  1  0.292  0.989  0.292  1.0
  Ba  Ba4  1  0.989  0.292  0.292  1.0
  Ba  Ba5  1  0.292  0.292  0.989  1.0
  Ba  Ba6  1  0.500  0.500  0.500  1.0
  B  B7  1  0.273  0.727  0.500  1.0
  B  B8  1  0.727  0.500  0.273  1.0
  B  B9  1  0.500  0.273  0.727  1.0
  B  B10  1  0.727  0.273  0.500  1.0
  B  B11  1  0.273  0.500  0.727  1.0
  B  B12  1  0.500  0.727  0.273  1.0
  B  B13  1  0.059  0.941  0.500  1.0
  B  B14  1  0.941  0.500  0.059  1.0
  B  B15  1  0.500  0.059  0.941  1.0
  B  B16  1  0.941  0.059  0.500  1.0
  B  B17  1  0.059  0.500  0.941  1.0
  B  B18  1  0.500  0.941  0.059  1.0
  Ir  Ir19  1  0.670  0.330  0.000  1.0
  Ir  Ir20  1  0.330  0.000  0.670  1.0
  Ir  Ir21  1  0.000  0.670  0.330  1.0
  Ir  Ir22  1  0.330  0.670  0.000  1.0
  Ir  Ir23  1  0.670  0.000  0.330  1.0
  Ir  Ir24  1  0.000  0.330  0.670  1.0
  Ir  Ir25  1  0.616  0.236  0.236  1.0
  Ir  Ir26  1  0.236  0.236  0.616  1.0
  Ir  Ir27  1  0.236  0.616  0.236  1.0
  Ir  Ir28  1  0.764  0.384  0.764  1.0
  Ir  Ir29  1  0.384  0.764  0.764  1.0
  Ir  Ir30  1  0.764  0.764  0.384  1.0
[/CIF]
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