data_La4TiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4TiB
_chemical_formula_sum   'La4 Ti1 B1'
_cell_volume   175.8
_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  0.33  1.0
  La  La2  1  0.56  0.33  0.56  1.0
  La  La3  1  0.33  0.56  0.56  1.0
  La  La4  1  0.33  0.33  0.33  1.0
  Ti  Ti5  1  0.67  0.67  0.67  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_La4TiB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   15.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4TiB
_chemical_formula_sum   'La12 Ti3 B3'
_cell_volume   527.41
_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  9  0.16  0.08  0.51  1.0
  La  La1  3  0.0  0.0  0.67  1.0
  Ti  Ti2  3  0.0  0.0  0.33  1.0
  B  B3  3  0.0  0.0  -0.0  1.0

La La La La Ti B
La La La La Ti B 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 4 o o - 0 5 + + o 0 5 + o o 0 5 o + o 1 2 o o o 1 3 o o o 1 4 o o o 1 4 o - o 1 5 + o + 1 5 + o o 1 5 o o + 2 3 o o o 2 4 o o o 2 4 - o o 2 5 o + + 2 5 o + o 2 5 o o + 3 4 o o - 3 4 o - o 3 4 - o o 3 5 + o o 3 5 o + o 3 5 o o + 4 5 o + + 4 5 + o + 4 5 + + o 
La4TiB crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one La(2), two equivalent La(1), and two equivalent Ti(1) atoms. The La(1)-La(2) bond length is 2.56 Å. Both La(1)-La(1) bond lengths are 1.48 Å. There is one shorter (2.96 Å) and one longer (3.61 Å) La(1)-Ti(1) bond length. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent Ti(1), and three equivalent B(1) atoms. All La(2)-Ti(1) bond lengths are 3.63 Å. All La(2)-B(1) bond lengths are 3.63 Å. Ti(1) is bonded in a 9-coordinate geometry to three equivalent La(2) and six equivalent La(1) atoms. B(1) is bonded in a trigonal planar geometry to three equivalent La(2) atoms.