data_SrHfIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfIn
_chemical_formula_sum   'Sr1 Hf1 In1'
_cell_volume   100.53
_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  Sr2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.85  0.85  0.85  1.0
  In  In1  1  0.69  0.69  0.69  1.0

data_SrHfIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrHfIn
_chemical_formula_sum   'Sr3 Hf3 In3'
_cell_volume   301.58
_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
  Hf  Hf1  3  0.0  0.0  0.15  1.0
  In  In2  3  0.0  0.0  0.31  1.0

Sr Hf In
Sr Hf In 0 1 - - - 1 2 o o o 
SrHfIn crystallizes in the trigonal R3m space group. Sr(1) is bonded to one Hf(1) and three equivalent In(1) atoms to form distorted SrHfIn3 trigonal pyramids that share  a cornercorner with one In(1)Sr3Hf trigonal pyramid and corners with six equivalent Sr(1)HfIn3 trigonal pyramids. The Sr(1)-Hf(1) bond length is 1.98 Å. All Sr(1)-In(1) bond lengths are 3.03 Å. Hf(1) is bonded in a linear geometry to one Sr(1) and one In(1) atom. The Hf(1)-In(1) bond length is 1.98 Å. In(1) is bonded to three equivalent Sr(1) and one Hf(1) atom to form distorted InSr3Hf trigonal pyramids that share  a cornercorner with one Sr(1)HfIn3 trigonal pyramid and corners with six equivalent In(1)Sr3Hf trigonal pyramids.