data_BaLi2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Fe
_chemical_formula_sum   'Ba1 Li2 Fe1'
_cell_volume   86.13
_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  0.75  0.75  0.75  1.0
  Li  Li2  1  0.26  0.26  0.26  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.51  0.51  0.51  1.0

data_BaLi2Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLi2Fe
_chemical_formula_sum   'Ba3 Li6 Fe3'
_cell_volume   258.39
_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  0.25  1.0
  Li  Li1  3  0.0  0.0  0.74  1.0
  Li  Li2  3  0.0  0.0  1.0  1.0
  Fe  Fe3  3  0.0  0.0  0.49  1.0

Ba Li Li Fe
Ba Li Li Fe 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o - 
Li2BaFe crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Fe(1) atoms to form distorted edge-sharing LiLi4Fe4 tetrahedra. There are three shorter (3.01 Å) and one longer (3.13 Å) Li(1)-Li(2) bond length. There is one shorter (3.00 Å) and three longer (3.05 Å) Li(1)-Fe(1) bond lengths. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to four equivalent Li(1) and four equivalent Ba(1) atoms. There is one shorter (3.00 Å) and three longer (3.05 Å) Li(2)-Ba(1) bond lengths. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(2) and four equivalent Fe(1) atoms. There is one shorter (3.00 Å) and three longer (3.05 Å) Ba(1)-Fe(1) bond lengths. Fe(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Ba(1) atoms.