data_SmTaIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTaIn2
_chemical_formula_sum   'Sm1 Ta1 In2'
_cell_volume   92.18
_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
  Sm  Sm2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.59  0.59  0.59  1.0
  In  In0  1  0.38  0.38  0.38  1.0
  In  In1  1  0.79  0.79  0.79  1.0

data_SmTaIn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SmTaIn2
_chemical_formula_sum   'Sm3 Ta3 In6'
_cell_volume   276.54
_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
  Sm  Sm0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.41  1.0
  In  In2  3  0.0  0.0  0.21  1.0
  In  In3  3  0.0  0.0  0.62  1.0

Sm Ta In In
SmTaIn2 is Heusler structured and crystallizes in the trigonal R3m space group. Sm(1) is bonded in a 10-coordinate geometry to three equivalent Ta(1), three equivalent In(1), and four equivalent In(2) atoms. All Sm(1)-Ta(1) bond lengths are 3.10 Å. All Sm(1)-In(1) bond lengths are 2.98 Å. There is one shorter (2.57 Å) and three longer (3.32 Å) Sm(1)-In(2) bond lengths. Ta(1) is bonded in a 11-coordinate geometry to three equivalent Sm(1), four equivalent In(1), and four equivalent In(2) atoms. There is one shorter (2.57 Å) and three longer (3.32 Å) Ta(1)-In(1) bond lengths. There is one shorter (2.57 Å) and three longer (3.32 Å) Ta(1)-In(2) bond lengths. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to three equivalent Sm(1) and four equivalent Ta(1) atoms. In the second In site, In(2) is bonded in a distorted linear geometry to four equivalent Sm(1) and four equivalent Ta(1) atoms.