The compound described by Nb3Re3B4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to two equivalent Re(1), one B(1), one B(2), and two equivalent B(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent B(2) and four equivalent B(3) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent B(3) atoms. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to two equivalent Nb(1), four equivalent Re(2), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), four equivalent Re(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Re(1), two equivalent Re(2), and one B(3) atom. is represented by the CIF card [CIF]
data_Nb3Re3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.317
_cell_length_b   6.317
_cell_length_c   3.113
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   99.325
_symmetry_Int_Tables_number   1
_cell_volume   122.570
_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
  Nb  Nb0  1  0.465  0.945  0.000  1.0
  Nb  Nb1  1  0.055  0.535  0.000  1.0
  Nb  Nb2  1  0.814  0.186  0.500  1.0
  Re  Re3  1  0.108  0.892  0.500  1.0
  Re  Re4  1  0.695  0.652  0.500  1.0
  Re  Re5  1  0.348  0.305  0.500  1.0
  B  B6  1  0.432  0.568  0.000  1.0
  B  B7  1  0.624  0.376  0.000  1.0
  B  B8  1  0.101  0.142  0.000  1.0
  B  B9  1  0.858  0.899  0.000  1.0
[/CIF]
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The compound described by Nb3Re3B4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to two equivalent Re(1), one B(1), one B(2), and two equivalent B(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent B(2) and four equivalent B(3) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent B(3) atoms. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to two equivalent Nb(1), four equivalent Re(2), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), four equivalent Re(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Re(1), two equivalent Re(2), and one B(3) atom. is represented by the CIF card [CIF]
data_Nb3Re3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.317
_cell_length_b   6.317
_cell_length_c   3.113
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   99.325
_symmetry_Int_Tables_number   1
_cell_volume   122.570
_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
  Nb  Nb0  1  0.465  0.945  0.000  1.0
  Nb  Nb1  1  0.055  0.535  0.000  1.0
  Nb  Nb2  1  0.814  0.186  0.500  1.0
  Re  Re3  1  0.108  0.892  0.500  1.0
  Re  Re4  1  0.695  0.652  0.500  1.0
  Re  Re5  1  0.348  0.305  0.500  1.0
  B  B6  1  0.432  0.568  0.000  1.0
  B  B7  1  0.624  0.376  0.000  1.0
  B  B8  1  0.101  0.142  0.000  1.0
  B  B9  1  0.858  0.899  0.000  1.0
[/CIF]
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