The material structure described by Zr9Re4B crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Re(2), three equivalent Re(1), and one B(1) atom. In the second Zr site, Zr(2) is bonded in a distorted T-shaped geometry to two equivalent Re(1) and one B(1) atom. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent Zr(2), six equivalent Zr(1), two equivalent Re(1), and two equivalent Re(2) atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent Re(1)Zr8Re4 cuboctahedra, faces with two equivalent Re(2)Zr6Re6 cuboctahedra, and faces with six equivalent Re(1)Zr8Re4 cuboctahedra. In the second Re site, Re(2) is bonded to six equivalent Zr(1) and six equivalent Re(1) atoms to form ReZr6Re6 cuboctahedra that share faces with two equivalent Re(2)Zr6Re6 cuboctahedra and faces with six equivalent Re(1)Zr8Re4 cuboctahedra. B(1) is bonded in a 9-coordinate geometry to three equivalent Zr(2) and six equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr9Re4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.490
_cell_length_b   8.490
_cell_length_c   8.719
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   544.258
_cell_formula_units_Z   2
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  0.202  0.798  0.446  1.0
  Zr  Zr1  1  0.202  0.403  0.446  1.0
  Zr  Zr2  1  0.597  0.798  0.446  1.0
  Zr  Zr3  1  0.798  0.202  0.554  1.0
  Zr  Zr4  1  0.798  0.597  0.554  1.0
  Zr  Zr5  1  0.403  0.202  0.554  1.0
  Zr  Zr6  1  0.798  0.202  0.946  1.0
  Zr  Zr7  1  0.798  0.597  0.946  1.0
  Zr  Zr8  1  0.403  0.202  0.946  1.0
  Zr  Zr9  1  0.202  0.798  0.054  1.0
  Zr  Zr10  1  0.202  0.403  0.054  1.0
  Zr  Zr11  1  0.597  0.798  0.054  1.0
  Zr  Zr12  1  0.539  0.461  0.250  1.0
  Zr  Zr13  1  0.539  0.078  0.250  1.0
  Zr  Zr14  1  0.922  0.461  0.250  1.0
  Zr  Zr15  1  0.461  0.539  0.750  1.0
  Zr  Zr16  1  0.461  0.922  0.750  1.0
  Zr  Zr17  1  0.078  0.539  0.750  1.0
  Re  Re18  1  0.892  0.108  0.250  1.0
  Re  Re19  1  0.892  0.785  0.250  1.0
  Re  Re20  1  0.215  0.108  0.250  1.0
  Re  Re21  1  0.108  0.892  0.750  1.0
  Re  Re22  1  0.108  0.215  0.750  1.0
  Re  Re23  1  0.785  0.892  0.750  1.0
  Re  Re24  1  0.000  0.000  0.500  1.0
  Re  Re25  1  0.000  0.000  0.000  1.0
  B  B26  1  0.333  0.667  0.250  1.0
  B  B27  1  0.667  0.333  0.750  1.0
[/CIF]
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The material structure described by Zr9Re4B crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Re(2), three equivalent Re(1), and one B(1) atom. In the second Zr site, Zr(2) is bonded in a distorted T-shaped geometry to two equivalent Re(1) and one B(1) atom. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent Zr(2), six equivalent Zr(1), two equivalent Re(1), and two equivalent Re(2) atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent Re(1)Zr8Re4 cuboctahedra, faces with two equivalent Re(2)Zr6Re6 cuboctahedra, and faces with six equivalent Re(1)Zr8Re4 cuboctahedra. In the second Re site, Re(2) is bonded to six equivalent Zr(1) and six equivalent Re(1) atoms to form ReZr6Re6 cuboctahedra that share faces with two equivalent Re(2)Zr6Re6 cuboctahedra and faces with six equivalent Re(1)Zr8Re4 cuboctahedra. B(1) is bonded in a 9-coordinate geometry to three equivalent Zr(2) and six equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr9Re4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.490
_cell_length_b   8.490
_cell_length_c   8.719
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   544.258
_cell_formula_units_Z   2
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  0.202  0.798  0.446  1.0
  Zr  Zr1  1  0.202  0.403  0.446  1.0
  Zr  Zr2  1  0.597  0.798  0.446  1.0
  Zr  Zr3  1  0.798  0.202  0.554  1.0
  Zr  Zr4  1  0.798  0.597  0.554  1.0
  Zr  Zr5  1  0.403  0.202  0.554  1.0
  Zr  Zr6  1  0.798  0.202  0.946  1.0
  Zr  Zr7  1  0.798  0.597  0.946  1.0
  Zr  Zr8  1  0.403  0.202  0.946  1.0
  Zr  Zr9  1  0.202  0.798  0.054  1.0
  Zr  Zr10  1  0.202  0.403  0.054  1.0
  Zr  Zr11  1  0.597  0.798  0.054  1.0
  Zr  Zr12  1  0.539  0.461  0.250  1.0
  Zr  Zr13  1  0.539  0.078  0.250  1.0
  Zr  Zr14  1  0.922  0.461  0.250  1.0
  Zr  Zr15  1  0.461  0.539  0.750  1.0
  Zr  Zr16  1  0.461  0.922  0.750  1.0
  Zr  Zr17  1  0.078  0.539  0.750  1.0
  Re  Re18  1  0.892  0.108  0.250  1.0
  Re  Re19  1  0.892  0.785  0.250  1.0
  Re  Re20  1  0.215  0.108  0.250  1.0
  Re  Re21  1  0.108  0.892  0.750  1.0
  Re  Re22  1  0.108  0.215  0.750  1.0
  Re  Re23  1  0.785  0.892  0.750  1.0
  Re  Re24  1  0.000  0.000  0.500  1.0
  Re  Re25  1  0.000  0.000  0.000  1.0
  B  B26  1  0.333  0.667  0.250  1.0
  B  B27  1  0.667  0.333  0.750  1.0
[/CIF]
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