data_LiTlFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlFe4
_chemical_formula_sum   'Li1 Tl1 Fe4'
_cell_volume   84.89
_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  Li4  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.23  0.23  0.23  1.0
  Fe  Fe0  1  0.61  0.61  0.61  1.0
  Fe  Fe1  1  0.37  0.61  0.37  1.0
  Fe  Fe2  1  0.61  0.37  0.37  1.0
  Fe  Fe3  1  0.37  0.37  0.61  1.0

data_LiTlFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiTlFe4
_chemical_formula_sum   'Li3 Tl3 Fe12'
_cell_volume   254.67
_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
  Tl  Tl1  3  0.0  0.0  0.77  1.0
  Fe  Fe2  9  0.08  0.16  0.55  1.0
  Fe  Fe3  3  0.0  0.0  0.39  1.0

Li Tl Fe Fe Fe Fe
Li Tl Fe Fe Fe Fe 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 - - o 0 2 - o - 0 2 o - - 0 4 - o o 0 3 o - o 0 5 o o - 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 o - o 1 2 o o - 1 5 o o - 1 5 o o o 2 5 o o o 2 4 o o o 2 3 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
LiFe4Tl crystallizes in the trigonal R3m space group. Li(1) is bonded in a 10-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and four equivalent Tl(1) atoms. All Li(1)-Fe(1) bond lengths are 2.94 Å. All Li(1)-Fe(2) bond lengths are 2.57 Å. There is one shorter (2.81 Å) and three longer (3.10 Å) Li(1)-Tl(1) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Fe(2), and three equivalent Tl(1) atoms. All Fe(1)-Fe(2) bond lengths are 2.05 Å. All Fe(1)-Tl(1) bond lengths are 2.89 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one Li(1), one Fe(1), two equivalent Fe(2), and two equivalent Tl(1) atoms. Both Fe(2)-Fe(2) bond lengths are 1.18 Å. There is one shorter (2.59 Å) and one longer (2.70 Å) Fe(2)-Tl(1) bond length. Tl(1) is bonded in a 13-coordinate geometry to four equivalent Li(1), three equivalent Fe(1), and six equivalent Fe(2) atoms.