data_AlTc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTc2B
_chemical_formula_sum   'Al1 Tc2 B1'
_cell_volume   50.86
_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
  Al  Al0  1  0.45  0.45  0.14  1.0
  Tc  Tc2  1  0.45  0.45  0.69  1.0
  Tc  Tc3  1  0.0  0.0  0.42  1.0
  B  B1  1  0.0  0.0  0.88  1.0

data_AlTc2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlTc2B
_chemical_formula_sum   'Al2 Tc4 B2'
_cell_volume   101.71
_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
  Al  Al0  2  0.45  0.0  0.14  1.0
  Tc  Tc1  2  0.0  0.0  0.42  1.0
  Tc  Tc2  2  0.45  0.0  0.69  1.0
  B  B3  2  0.0  0.0  0.88  1.0

Al Tc Tc B
Al Tc Tc B 0 3 o o - 0 3 o + - 0 3 + o - 0 3 + + - 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 0 o + o 0 1 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 2 3 o o o 
Tc2AlB crystallizes in the monoclinic Cm space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 4-coordinate geometry to four equivalent Tc(2), one Al(1), and four equivalent B(1) atoms. There are a spread of Tc(1)-Tc(2) bond distances ranging from 2.48-2.80 Å. The Tc(1)-Al(1) bond length is 2.70 Å. There are a spread of Tc(1)-B(1) bond distances ranging from 2.19-2.55 Å. In the second Tc site, Tc(2) is bonded in a 13-coordinate geometry to four equivalent Tc(1), four equivalent Tc(2), four equivalent Al(1), and one B(1) atom. All Tc(2)-Tc(2) bond lengths are 2.90 Å. There are a spread of Tc(2)-Al(1) bond distances ranging from 2.50-2.82 Å. The Tc(2)-B(1) bond length is 2.84 Å. Al(1) is bonded in a 9-coordinate geometry to one Tc(1), four equivalent Tc(2), and four equivalent B(1) atoms. There are a spread of Al(1)-B(1) bond distances ranging from 2.39-2.72 Å. B(1) is bonded in a 9-coordinate geometry to one Tc(2), four equivalent Tc(1), and four equivalent Al(1) atoms.