data_SrTaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTaIn
_chemical_formula_sum   'Sr1 Ta1 In1'
_cell_volume   100.12
_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
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.84  0.84  0.84  1.0
  In  In0  1  0.53  0.53  0.53  1.0

data_SrTaIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrTaIn
_chemical_formula_sum   'Sr3 Ta3 In3'
_cell_volume   300.37
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.16  1.0
  In  In2  3  0.0  0.0  0.47  1.0

Sr Ta In
Sr Ta In 0 1 - - - 0 2 o - - 0 2 - o - 0 2 - - o 1 2 + o o 1 2 o + o 1 2 o o + 
SrTaIn is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a single-bond geometry to one Ta(1) and six equivalent In(1) atoms. The Sr(1)-Ta(1) bond length is 2.01 Å. There are three shorter (3.49 Å) and three longer (3.91 Å) Sr(1)-In(1) bond lengths. Ta(1) is bonded in a distorted single-bond geometry to one Sr(1) and three equivalent In(1) atoms. All Ta(1)-In(1) bond lengths are 3.02 Å. In(1) is bonded in a 9-coordinate geometry to six equivalent Sr(1) and three equivalent Ta(1) atoms.