data_La2TaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TaIn
_chemical_formula_sum   'La2 Ta1 In1'
_cell_volume   215.24
_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  0.76  0.76  0.76  1.0
  La  La2  1  0.13  0.13  0.13  1.0
  Ta  Ta3  1  0.38  0.38  0.38  1.0
  In  In0  1  0.0  0.0  0.0  1.0

data_La2TaIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   16.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2TaIn
_chemical_formula_sum   'La6 Ta3 In3'
_cell_volume   645.72
_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  0.24  1.0
  La  La1  3  0.0  0.0  0.87  1.0
  Ta  Ta2  3  0.0  0.0  0.62  1.0
  In  In3  3  0.0  0.0  0.0  1.0

La La Ta In
La2TaIn is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 10-coordinate geometry to three equivalent La(2), three equivalent Ta(1), and four equivalent In(1) atoms. All La(1)-La(2) bond lengths are 3.95 Å. All La(1)-Ta(1) bond lengths are 3.95 Å. There is one shorter (4.01 Å) and three longer (4.16 Å) La(1)-In(1) bond lengths. In the second La site, La(2) is bonded in a single-bond geometry to three equivalent La(1), four equivalent Ta(1), and one In(1) atom. There is one shorter (4.01 Å) and three longer (4.16 Å) La(2)-Ta(1) bond lengths. The La(2)-In(1) bond length is 2.22 Å. Ta(1) is bonded in a 7-coordinate geometry to three equivalent La(1) and four equivalent La(2) atoms. In(1) is bonded in a single-bond geometry to one La(2) and four equivalent La(1) atoms.