The crystal structure described by Ta3Re3B4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to two equivalent Re(1), four equivalent Re(2), one B(1), one B(2), and two equivalent B(3) atoms. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one Re(1), two equivalent B(1), and four equivalent B(3) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 11-coordinate geometry to one Ta(2), four equivalent Ta(1), two equivalent B(2), and four equivalent B(3) atoms. In the second Re site, Re(2) is bonded in a 10-coordinate geometry to four equivalent Ta(1), 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 9-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), 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 Ta(1), two equivalent Re(1), 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 Ta(1), two equivalent Ta(2), two equivalent Re(1), two equivalent Re(2), and one B(3) atom. is represented by the CIF card [CIF]
data_Ta3Re3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.068
_cell_length_b   6.259
_cell_length_c   6.259
_cell_angle_alpha   86.878
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.984
_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
  Ta  Ta0  1  0.000  0.510  0.485  1.0
  Ta  Ta1  1  0.000  0.985  0.010  1.0
  Ta  Ta2  1  0.500  0.170  0.670  1.0
  Re  Re3  1  0.500  0.865  0.365  1.0
  Re  Re4  1  0.500  0.327  0.151  1.0
  Re  Re5  1  0.500  0.651  0.827  1.0
  B  B6  1  0.000  0.376  0.876  1.0
  B  B7  1  0.000  0.609  0.109  1.0
  B  B8  1  0.000  0.136  0.372  1.0
  B  B9  1  0.000  0.872  0.636  1.0
[/CIF]
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The crystal structure described by Ta3Re3B4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to two equivalent Re(1), four equivalent Re(2), one B(1), one B(2), and two equivalent B(3) atoms. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one Re(1), two equivalent B(1), and four equivalent B(3) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 11-coordinate geometry to one Ta(2), four equivalent Ta(1), two equivalent B(2), and four equivalent B(3) atoms. In the second Re site, Re(2) is bonded in a 10-coordinate geometry to four equivalent Ta(1), 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 9-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), 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 Ta(1), two equivalent Re(1), 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 Ta(1), two equivalent Ta(2), two equivalent Re(1), two equivalent Re(2), and one B(3) atom. is represented by the CIF card [CIF]
data_Ta3Re3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.068
_cell_length_b   6.259
_cell_length_c   6.259
_cell_angle_alpha   86.878
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.984
_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
  Ta  Ta0  1  0.000  0.510  0.485  1.0
  Ta  Ta1  1  0.000  0.985  0.010  1.0
  Ta  Ta2  1  0.500  0.170  0.670  1.0
  Re  Re3  1  0.500  0.865  0.365  1.0
  Re  Re4  1  0.500  0.327  0.151  1.0
  Re  Re5  1  0.500  0.651  0.827  1.0
  B  B6  1  0.000  0.376  0.876  1.0
  B  B7  1  0.000  0.609  0.109  1.0
  B  B8  1  0.000  0.136  0.372  1.0
  B  B9  1  0.000  0.872  0.636  1.0
[/CIF]
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