data_TaCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.88
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuB2
_chemical_formula_sum   'Ta1 Cu1 B2'
_cell_volume   42.23
_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  Ta3  1  0.0  0.0  0.65  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.38  0.44  0.35  1.0
  B  B1  1  0.38  0.44  0.94  1.0

data_TaCuB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.88
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuB2
_chemical_formula_sum   'Ta1 Cu1 B2'
_cell_volume   42.23
_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  0.0  0.0  0.65  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.38  0.44  0.35  1.0
  B  B3  1  0.38  0.44  0.94  1.0

Ta Cu B B
Ta Cu B B 0 2 o - o 0 2 o o o 0 2 - o o 0 2 - - o 0 3 o - o 0 3 o o o 0 1 o o + 1 3 o - - 1 3 o o - 1 3 - o - 1 2 o o o 1 2 o - o 1 2 - o o 2 2 + o o 2 2 o + o 2 3 o o - 
TaCuB2 crystallizes in the triclinic P1 space group. Ta(1) is bonded in a 2-coordinate geometry to one Cu(1), two equivalent B(1), and four equivalent B(2) atoms. The Ta(1)-Cu(1) bond length is 1.87 Å. There is one shorter (2.29 Å) and one longer (2.49 Å) Ta(1)-B(1) bond length. There are a spread of Ta(1)-B(2) bond distances ranging from 2.29-2.83 Å. Cu(1) is bonded in a 4-coordinate geometry to one Ta(1) and four equivalent B(2) atoms. There are a spread of Cu(1)-B(2) bond distances ranging from 1.68-2.36 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 2-coordinate geometry to two equivalent Ta(1) and one B(2) atom. The B(1)-B(2) bond length is 2.14 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ta(1), four equivalent Cu(1), and one B(1) atom.