data_LaAlTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlTl
_chemical_formula_sum   'La1 Al1 Tl1'
_cell_volume   91.62
_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
  La  La1  1  0.58  0.58  0.58  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.79  0.79  0.79  1.0

data_LaAlTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaAlTl
_chemical_formula_sum   'La3 Al3 Tl3'
_cell_volume   274.87
_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
  La  La0  3  0.0  0.0  0.42  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.21  1.0

La Al Tl
La Al Tl 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 
LaTlAl is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded in a 7-coordinate geometry to four equivalent Tl(1) and three equivalent Al(1) atoms. There is one shorter (2.61 Å) and three longer (3.29 Å) La(1)-Tl(1) bond lengths. All La(1)-Al(1) bond lengths are 3.12 Å. Tl(1) is bonded in a 1-coordinate geometry to four equivalent La(1) and four equivalent Al(1) atoms. There is one shorter (2.61 Å) and three longer (3.29 Å) Tl(1)-Al(1) bond lengths. Al(1) is bonded in a 7-coordinate geometry to three equivalent La(1) and four equivalent Tl(1) atoms.