data_BaLiLaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiLaRe
_chemical_formula_sum   'Ba1 Li1 La1 Re1'
_cell_volume   97.98
_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
  Ba  Ba0  1  0.49  0.49  0.49  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  La  La1  1  0.66  0.66  0.66  1.0
  Re  Re3  1  0.83  0.83  0.83  1.0

data_BaLiLaRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLiLaRe
_chemical_formula_sum   'Ba3 Li3 La3 Re3'
_cell_volume   293.94
_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
  Ba  Ba0  3  0.0  0.0  0.51  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  La  La2  3  0.0  0.0  0.34  1.0
  Re  Re3  3  0.0  0.0  0.17  1.0

Ba Li La Re
LiBaLaRe crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one Re(1) atom. The Li(1)-Re(1) bond length is 2.16 Å. Ba(1) is bonded to one La(1) and three equivalent Re(1) atoms to form distorted BaLaRe3 trigonal pyramids that share  a cornercorner with one Re(1)Ba3LiLa trigonal bipyramid and corners with six equivalent Ba(1)LaRe3 trigonal pyramids. The Ba(1)-La(1) bond length is 2.16 Å. All Ba(1)-Re(1) bond lengths are 2.99 Å. La(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Re(1) atom. The La(1)-Re(1) bond length is 2.16 Å. Re(1) is bonded to one Li(1), three equivalent Ba(1), and one La(1) atom to form distorted ReBa3LiLa trigonal bipyramids that share corners with six equivalent Re(1)Ba3LiLa trigonal bipyramids and  a cornercorner with one Ba(1)LaRe3 trigonal pyramid.