data_LaTcB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTcB
_chemical_formula_sum   'La1 Tc1 B1'
_cell_volume   60.82
_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
  La  La1  1  0.56  0.56  0.56  1.0
  Tc  Tc2  1  0.12  0.12  0.12  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_LaTcB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   10.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTcB
_chemical_formula_sum   'La3 Tc3 B3'
_cell_volume   182.45
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  La  La0  3  0.0  0.0  0.44  1.0
  Tc  Tc1  3  0.0  0.0  0.88  1.0
  B  B2  3  0.0  0.0  -0.0  1.0

La Tc B
La Tc B 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 
LaTcB crystallizes in the trigonal R3m space group. La(1) is bonded in a 6-coordinate geometry to three equivalent Tc(1) and three equivalent B(1) atoms. All La(1)-Tc(1) bond lengths are 2.79 Å. All La(1)-B(1) bond lengths are 2.79 Å. Tc(1) is bonded to three equivalent La(1) and one B(1) atom to form distorted TcLa3B tetrahedra that share corners with three equivalent B(1)La3Tc tetrahedra, corners with six equivalent Tc(1)La3B tetrahedra, and edges with three equivalent B(1)La3Tc tetrahedra. The Tc(1)-B(1) bond length is 1.31 Å. B(1) is bonded to three equivalent La(1) and one Tc(1) atom to form distorted BLa3Tc tetrahedra that share corners with three equivalent Tc(1)La3B tetrahedra, corners with six equivalent B(1)La3Tc tetrahedra, and edges with three equivalent Tc(1)La3B tetrahedra.