The material structure described by ReB4 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 14-coordinate geometry to two equivalent B(2) and twelve equivalent B(1) atoms. In the second Re site, Re(2) is bonded to twelve equivalent B(1) atoms to form face-sharing ReB12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 8-coordinate geometry to one Re(1), one B(2), and six equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Re(1), two equivalent Re(2), two equivalent B(2), and three equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ReB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.454
_cell_length_c   6.186
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.372
_cell_formula_units_Z   4
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
  Re  Re0  1  0.333  0.667  0.250  1.0
  Re  Re1  1  0.667  0.333  0.750  1.0
  Re  Re2  1  0.000  0.000  0.250  1.0
  Re  Re3  1  0.000  0.000  0.750  1.0
  B  B4  1  0.338  0.338  0.500  1.0
  B  B5  1  0.662  0.000  0.500  1.0
  B  B6  1  0.000  0.662  0.500  1.0
  B  B7  1  0.662  0.662  0.500  1.0
  B  B8  1  0.000  0.338  0.500  1.0
  B  B9  1  0.338  0.000  0.500  1.0
  B  B10  1  0.662  0.662  0.000  1.0
  B  B11  1  0.338  0.000  0.000  1.0
  B  B12  1  0.000  0.338  0.000  1.0
  B  B13  1  0.338  0.338  0.000  1.0
  B  B14  1  0.000  0.662  0.000  1.0
  B  B15  1  0.662  0.000  0.000  1.0
  B  B16  1  0.333  0.667  0.887  1.0
  B  B17  1  0.667  0.333  0.113  1.0
  B  B18  1  0.667  0.333  0.387  1.0
  B  B19  1  0.333  0.667  0.613  1.0
[/CIF]
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The material structure described by ReB4 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 14-coordinate geometry to two equivalent B(2) and twelve equivalent B(1) atoms. In the second Re site, Re(2) is bonded to twelve equivalent B(1) atoms to form face-sharing ReB12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 8-coordinate geometry to one Re(1), one B(2), and six equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Re(1), two equivalent Re(2), two equivalent B(2), and three equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ReB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.454
_cell_length_c   6.186
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.372
_cell_formula_units_Z   4
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
  Re  Re0  1  0.333  0.667  0.250  1.0
  Re  Re1  1  0.667  0.333  0.750  1.0
  Re  Re2  1  0.000  0.000  0.250  1.0
  Re  Re3  1  0.000  0.000  0.750  1.0
  B  B4  1  0.338  0.338  0.500  1.0
  B  B5  1  0.662  0.000  0.500  1.0
  B  B6  1  0.000  0.662  0.500  1.0
  B  B7  1  0.662  0.662  0.500  1.0
  B  B8  1  0.000  0.338  0.500  1.0
  B  B9  1  0.338  0.000  0.500  1.0
  B  B10  1  0.662  0.662  0.000  1.0
  B  B11  1  0.338  0.000  0.000  1.0
  B  B12  1  0.000  0.338  0.000  1.0
  B  B13  1  0.338  0.338  0.000  1.0
  B  B14  1  0.000  0.662  0.000  1.0
  B  B15  1  0.662  0.000  0.000  1.0
  B  B16  1  0.333  0.667  0.887  1.0
  B  B17  1  0.667  0.333  0.113  1.0
  B  B18  1  0.667  0.333  0.387  1.0
  B  B19  1  0.333  0.667  0.613  1.0
[/CIF]
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