data_LiGaRe
_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   LiGaRe
_chemical_formula_sum   'Li1 Ga1 Re1'
_cell_volume   50.25
_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  Li1  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.46  0.46  0.46  1.0
  Re  Re2  1  0.93  0.93  0.93  1.0

data_LiGaRe
_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   LiGaRe
_chemical_formula_sum   'Li3 Ga3 Re3'
_cell_volume   150.76
_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  0.54  1.0
  Re  Re2  3  0.0  0.0  0.07  1.0

Li Ga Re
Li Ga Re 0 2 - - - 0 1 o o - 0 1 o - o 0 1 o - - 0 1 - o o 0 1 - o - 0 1 - - o 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 
LiReGa crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one Re(1) and three equivalent Ga(1) atoms. The Li(1)-Re(1) bond length is 0.72 Å. All Li(1)-Ga(1) bond lengths are 2.74 Å. Re(1) is bonded in a single-bond geometry to one Li(1) and three equivalent Ga(1) atoms. All Re(1)-Ga(1) bond lengths are 2.74 Å. Ga(1) is bonded to three equivalent Li(1) and three equivalent Re(1) atoms to form distorted edge-sharing GaLi3Re3 octahedra.