The material described by Zr6BI12 crystallizes in the trigonal R-3 space group. Zr(1) is bonded in a 6-coordinate geometry to one B(1), two equivalent I(2), and three equivalent I(1) atoms. B(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6BI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.231
_cell_length_b   9.231
_cell_length_c   9.231
_cell_angle_alpha   107.093
_cell_angle_beta   107.093
_cell_angle_gamma   107.093
_symmetry_Int_Tables_number   1
_cell_volume   653.485
_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
  Zr  Zr0  1  0.726  0.972  0.910  1.0
  Zr  Zr1  1  0.090  0.274  0.028  1.0
  Zr  Zr2  1  0.028  0.090  0.274  1.0
  Zr  Zr3  1  0.972  0.910  0.726  1.0
  Zr  Zr4  1  0.910  0.726  0.972  1.0
  Zr  Zr5  1  0.274  0.028  0.090  1.0
  B  B6  1  0.000  0.000  0.000  1.0
  I  I7  1  0.309  0.921  0.775  1.0
  I  I8  1  0.225  0.691  0.079  1.0
  I  I9  1  0.144  0.445  0.370  1.0
  I  I10  1  0.630  0.856  0.555  1.0
  I  I11  1  0.079  0.225  0.691  1.0
  I  I12  1  0.555  0.630  0.856  1.0
  I  I13  1  0.445  0.370  0.144  1.0
  I  I14  1  0.921  0.775  0.309  1.0
  I  I15  1  0.370  0.144  0.445  1.0
  I  I16  1  0.856  0.555  0.630  1.0
  I  I17  1  0.775  0.309  0.921  1.0
  I  I18  1  0.691  0.079  0.225  1.0
[/CIF]
.
The material described by Zr6BI12 crystallizes in the trigonal R-3 space group. Zr(1) is bonded in a 6-coordinate geometry to one B(1), two equivalent I(2), and three equivalent I(1) atoms. B(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6BI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.231
_cell_length_b   9.231
_cell_length_c   9.231
_cell_angle_alpha   107.093
_cell_angle_beta   107.093
_cell_angle_gamma   107.093
_symmetry_Int_Tables_number   1
_cell_volume   653.485
_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
  Zr  Zr0  1  0.726  0.972  0.910  1.0
  Zr  Zr1  1  0.090  0.274  0.028  1.0
  Zr  Zr2  1  0.028  0.090  0.274  1.0
  Zr  Zr3  1  0.972  0.910  0.726  1.0
  Zr  Zr4  1  0.910  0.726  0.972  1.0
  Zr  Zr5  1  0.274  0.028  0.090  1.0
  B  B6  1  0.000  0.000  0.000  1.0
  I  I7  1  0.309  0.921  0.775  1.0
  I  I8  1  0.225  0.691  0.079  1.0
  I  I9  1  0.144  0.445  0.370  1.0
  I  I10  1  0.630  0.856  0.555  1.0
  I  I11  1  0.079  0.225  0.691  1.0
  I  I12  1  0.555  0.630  0.856  1.0
  I  I13  1  0.445  0.370  0.144  1.0
  I  I14  1  0.921  0.775  0.309  1.0
  I  I15  1  0.370  0.144  0.445  1.0
  I  I16  1  0.856  0.555  0.630  1.0
  I  I17  1  0.775  0.309  0.921  1.0
  I  I18  1  0.691  0.079  0.225  1.0
[/CIF]
.