data_LiGaB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGaB4
_chemical_formula_sum   'Li1 Ga1 B4'
_cell_volume   50.29
_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
  Li  Li5  1  0.0  0.0  0.0  1.0
  Ga  Ga4  1  0.39  0.39  0.39  1.0
  B  B0  1  0.75  0.75  0.11  1.0
  B  B1  1  0.11  0.11  0.11  1.0
  B  B2  1  0.75  0.11  0.75  1.0
  B  B3  1  0.11  0.75  0.75  1.0

data_LiGaB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   10.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiGaB4
_chemical_formula_sum   'Li3 Ga3 B12'
_cell_volume   150.88
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.61  1.0
  B  B2  9  0.09  0.55  0.8  1.0
  B  B3  3  0.0  0.0  0.89  1.0

Li Ga B B B B
Li Ga B B B B 0 3 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 - - o 0 4 - o - 0 5 o - - 1 3 o o + 1 3 o + o 1 3 + o o 1 5 o o o 1 4 o o o 1 2 o o o 2 5 + o - 2 4 o + - 4 5 + - o 
LiGaB4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to three equivalent Ga(1), one B(2), and three equivalent B(1) atoms. All Li(1)-Ga(1) bond lengths are 2.47 Å. The Li(1)-B(2) bond length is 1.12 Å. All Li(1)-B(1) bond lengths are 1.58 Å. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent B(1), and three equivalent B(2) atoms. All Ga(1)-B(1) bond lengths are 2.10 Å. All Ga(1)-B(2) bond lengths are 2.44 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Li(1) and one Ga(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Li(1) and three equivalent Ga(1) atoms.