data_LaInFe
_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   LaInFe
_chemical_formula_sum   'La1 In1 Fe1'
_cell_volume   84.62
_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  La2  1  0.74  0.74  0.74  1.0
  In  In1  1  0.48  0.48  0.48  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_LaInFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaInFe
_chemical_formula_sum   'La3 In3 Fe3'
_cell_volume   253.86
_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  0.26  1.0
  In  In1  3  0.0  0.0  0.52  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0

La In Fe
La In Fe 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 2 + + + 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 
LaFeIn is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent In(1) atoms. There are three shorter (2.99 Å) and one longer (3.11 Å) La(1)-Fe(1) bond length. There are three shorter (2.99 Å) and one longer (3.11 Å) La(1)-In(1) bond length. Fe(1) is bonded to four equivalent La(1) atoms to form distorted FeLa4 tetrahedra that share corners with four equivalent In(1)La4 tetrahedra, corners with twelve equivalent Fe(1)La4 tetrahedra, and edges with six equivalent In(1)La4 tetrahedra. In(1) is bonded to four equivalent La(1) atoms to form distorted InLa4 tetrahedra that share corners with four equivalent Fe(1)La4 tetrahedra, corners with twelve equivalent In(1)La4 tetrahedra, and edges with six equivalent Fe(1)La4 tetrahedra.