data_LaBiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBiB4
_chemical_formula_sum   'La1 Bi1 B4'
_cell_volume   86.26
_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  La5  1  0.0  0.0  0.0  1.0
  Bi  Bi4  1  0.26  0.26  0.26  1.0
  B  B0  1  0.38  0.38  0.63  1.0
  B  B1  1  0.38  0.63  0.38  1.0
  B  B2  1  0.63  0.38  0.38  1.0
  B  B3  1  0.63  0.63  0.63  1.0

data_LaBiB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaBiB4
_chemical_formula_sum   'La3 Bi3 B12'
_cell_volume   258.78
_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  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.74  1.0
  B  B2  9  0.08  0.17  0.54  1.0
  B  B3  3  0.0  0.0  0.37  1.0

La Bi B B B B
La Bi B B B B 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - o o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 0 3 o - o 0 2 o o - 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o - o 1 5 o o - 1 2 o o - 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LaB4Bi crystallizes in the trigonal R3m space group. La(1) is bonded in a 9-coordinate geometry to three equivalent B(1), three equivalent B(2), and four equivalent Bi(1) atoms. All La(1)-B(1) bond lengths are 2.66 Å. All La(1)-B(2) bond lengths are 2.89 Å. There are three shorter (3.00 Å) and one longer (3.16 Å) La(1)-Bi(1) bond length. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent B(1), and three equivalent Bi(1) atoms. All B(2)-B(1) bond lengths are 2.19 Å. All B(2)-Bi(1) bond lengths are 2.91 Å. In the second B site, B(1) is bonded in a 3-coordinate geometry to one La(1), one B(2), two equivalent B(1), and two equivalent Bi(1) atoms. Both B(1)-B(1) bond lengths are 1.26 Å. There is one shorter (2.58 Å) and one longer (2.65 Å) B(1)-Bi(1) bond length. Bi(1) is bonded in a 13-coordinate geometry to four equivalent La(1), three equivalent B(2), and six equivalent B(1) atoms.