The material described by CrRe13B6 crystallizes in the trigonal P3m1 space group. Cr(1) is bonded in a 3-coordinate geometry to three equivalent B(2) atoms. There are five inequivalent Re sites. In the first Re site, Re(1) is bonded in a 2-coordinate geometry to two equivalent B(1) and two equivalent B(2) atoms. In the second Re site, Re(2) is bonded in a 2-coordinate geometry to two equivalent B(2) atoms. In the third Re site, Re(3) is bonded in a 3-coordinate geometry to three equivalent B(1) atoms. In the fourth Re site, Re(4) is bonded in a 3-coordinate geometry to one B(2) and two equivalent B(1) atoms. In the fifth Re site, Re(5) is bonded in a 3-coordinate geometry to one 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 6-coordinate geometry to one Re(3), one Re(5), two equivalent Re(1), and two equivalent Re(4) atoms. In the second B site, B(2) is bonded in a 8-coordinate geometry to one Cr(1), one Re(4), two equivalent Re(1), two equivalent Re(2), and two equivalent Re(5) atoms. is represented by the CIF card [CIF]
data_CrRe13B6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.506
_cell_length_b   7.506
_cell_length_c   4.927
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   240.373
_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
  Cr  Cr0  1  0.667  0.333  0.409  1.0
  Re  Re1  1  0.877  0.123  0.452  1.0
  Re  Re2  1  0.246  0.123  0.452  1.0
  Re  Re3  1  0.877  0.754  0.452  1.0
  Re  Re4  1  0.786  0.214  0.952  1.0
  Re  Re5  1  0.428  0.214  0.952  1.0
  Re  Re6  1  0.786  0.572  0.952  1.0
  Re  Re7  1  0.000  0.000  0.909  1.0
  Re  Re8  1  0.457  0.543  0.251  1.0
  Re  Re9  1  0.086  0.543  0.251  1.0
  Re  Re10  1  0.457  0.914  0.251  1.0
  Re  Re11  1  0.211  0.789  0.751  1.0
  Re  Re12  1  0.578  0.789  0.751  1.0
  Re  Re13  1  0.211  0.422  0.751  1.0
  B  B14  1  0.143  0.857  0.161  1.0
  B  B15  1  0.714  0.857  0.161  1.0
  B  B16  1  0.143  0.286  0.161  1.0
  B  B17  1  0.526  0.474  0.653  1.0
  B  B18  1  0.948  0.474  0.653  1.0
  B  B19  1  0.526  0.052  0.653  1.0
[/CIF]
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The material described by CrRe13B6 crystallizes in the trigonal P3m1 space group. Cr(1) is bonded in a 3-coordinate geometry to three equivalent B(2) atoms. There are five inequivalent Re sites. In the first Re site, Re(1) is bonded in a 2-coordinate geometry to two equivalent B(1) and two equivalent B(2) atoms. In the second Re site, Re(2) is bonded in a 2-coordinate geometry to two equivalent B(2) atoms. In the third Re site, Re(3) is bonded in a 3-coordinate geometry to three equivalent B(1) atoms. In the fourth Re site, Re(4) is bonded in a 3-coordinate geometry to one B(2) and two equivalent B(1) atoms. In the fifth Re site, Re(5) is bonded in a 3-coordinate geometry to one 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 6-coordinate geometry to one Re(3), one Re(5), two equivalent Re(1), and two equivalent Re(4) atoms. In the second B site, B(2) is bonded in a 8-coordinate geometry to one Cr(1), one Re(4), two equivalent Re(1), two equivalent Re(2), and two equivalent Re(5) atoms. is represented by the CIF card [CIF]
data_CrRe13B6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.506
_cell_length_b   7.506
_cell_length_c   4.927
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   240.373
_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
  Cr  Cr0  1  0.667  0.333  0.409  1.0
  Re  Re1  1  0.877  0.123  0.452  1.0
  Re  Re2  1  0.246  0.123  0.452  1.0
  Re  Re3  1  0.877  0.754  0.452  1.0
  Re  Re4  1  0.786  0.214  0.952  1.0
  Re  Re5  1  0.428  0.214  0.952  1.0
  Re  Re6  1  0.786  0.572  0.952  1.0
  Re  Re7  1  0.000  0.000  0.909  1.0
  Re  Re8  1  0.457  0.543  0.251  1.0
  Re  Re9  1  0.086  0.543  0.251  1.0
  Re  Re10  1  0.457  0.914  0.251  1.0
  Re  Re11  1  0.211  0.789  0.751  1.0
  Re  Re12  1  0.578  0.789  0.751  1.0
  Re  Re13  1  0.211  0.422  0.751  1.0
  B  B14  1  0.143  0.857  0.161  1.0
  B  B15  1  0.714  0.857  0.161  1.0
  B  B16  1  0.143  0.286  0.161  1.0
  B  B17  1  0.526  0.474  0.653  1.0
  B  B18  1  0.948  0.474  0.653  1.0
  B  B19  1  0.526  0.052  0.653  1.0
[/CIF]
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