data_GaBi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBi2B
_chemical_formula_sum   'Ga1 Bi2 B1'
_cell_volume   96.95
_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
  Ga  Ga3  1  0.82  0.82  0.82  1.0
  Bi  Bi1  1  0.65  0.65  0.65  1.0
  Bi  Bi2  1  0.47  0.47  0.47  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_GaBi2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaBi2B
_chemical_formula_sum   'Ga3 Bi6 B3'
_cell_volume   290.85
_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
  Ga  Ga0  3  0.0  0.0  0.18  1.0
  Bi  Bi1  3  0.0  0.0  0.35  1.0
  Bi  Bi2  3  0.0  0.0  0.53  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ga Bi Bi B
Ga Bi Bi B 0 1 o o o 0 3 + + + 1 2 o o o 
GaBBi2 crystallizes in the trigonal R3m space group. Ga(1) is bonded to one B(1), one Bi(1), and three equivalent Bi(2) atoms to form distorted GaBi4B trigonal bipyramids that share corners with six equivalent Ga(1)Bi4B trigonal bipyramids and  a cornercorner with one Bi(2)Ga3Bi trigonal pyramid. The Ga(1)-B(1) bond length is 2.23 Å. The Ga(1)-Bi(1) bond length is 2.23 Å. All Ga(1)-Bi(2) bond lengths are 2.99 Å. B(1) is bonded in a single-bond geometry to one Ga(1) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 1-coordinate geometry to one Ga(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 2.23 Å. In the second Bi site, Bi(2) is bonded to three equivalent Ga(1) and one Bi(1) atom to form BiGa3Bi trigonal pyramids that share  a cornercorner with one Ga(1)Bi4B trigonal bipyramid and corners with six equivalent Bi(2)Ga3Bi trigonal pyramids.