data_LaBiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBiB2
_chemical_formula_sum   'La1 Bi1 B2'
_cell_volume   86.78
_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  La3  1  0.51  0.51  0.51  1.0
  Bi  Bi2  1  0.27  0.27  0.27  1.0
  B  B0  1  0.76  0.76  0.76  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_LaBiB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaBiB2
_chemical_formula_sum   'La3 Bi3 B6'
_cell_volume   260.35
_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  0.49  1.0
  Bi  Bi1  3  0.0  0.0  0.73  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  B  B3  3  0.0  0.0  0.24  1.0

La Bi B B
LaB2Bi crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted body-centered cubic geometry to three equivalent B(2), four equivalent B(1), and four equivalent Bi(1) atoms. All La(1)-B(2) bond lengths are 3.42 Å. There is one shorter (2.96 Å) and three longer (3.07 Å) La(1)-B(1) bond lengths. There is one shorter (2.96 Å) and three longer (3.07 Å) La(1)-Bi(1) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded to four equivalent La(1) atoms to form BLa4 tetrahedra that share corners with four equivalent Bi(1)La4B3 tetrahedra, corners with twelve equivalent B(1)La4 tetrahedra, and edges with six equivalent Bi(1)La4B3 tetrahedra. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent La(1) and three equivalent Bi(1) atoms. All B(2)-Bi(1) bond lengths are 2.97 Å. Bi(1) is bonded to four equivalent La(1) and three equivalent B(2) atoms to form distorted BiLa4B3 tetrahedra that share corners with four equivalent B(1)La4 tetrahedra, corners with six equivalent Bi(1)La4B3 tetrahedra, edges with six equivalent B(1)La4 tetrahedra, and edges with six equivalent Bi(1)La4B3 tetrahedra.