data_Ta2BRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BRu
_chemical_formula_sum   'Ta2 B1 Ru1'
_cell_volume   56.69
_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  Ta2  1  0.55  0.55  0.63  1.0
  Ta  Ta3  1  0.55  0.55  0.29  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.96  1.0

data_Ta2BRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2BRu
_chemical_formula_sum   'Ta4 B2 Ru2'
_cell_volume   113.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.05  0.5  0.29  1.0
  Ta  Ta1  2  0.05  0.5  0.63  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.96  1.0

Ta Ta B Ru
Ta Ta B Ru 0 1 o o o 2 3 o o - 
Ta2RuB crystallizes in the monoclinic Cm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to one Ta(2) and four equivalent Ru(1) atoms. The Ta(1)-Ta(2) bond length is 1.99 Å. There are a spread of Ta(1)-Ru(1) bond distances ranging from 2.79-3.10 Å. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to one Ta(1) and four equivalent B(1) atoms. There are a spread of Ta(2)-B(1) bond distances ranging from 2.62-2.95 Å. Ru(1) is bonded in a single-bond geometry to four equivalent Ta(1) and one B(1) atom. The Ru(1)-B(1) bond length is 0.25 Å. B(1) is bonded in a single-bond geometry to four equivalent Ta(2) and one Ru(1) atom.