data_SrZrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrSi
_chemical_formula_sum   'Sr1 Zr1 Si1'
_cell_volume   81.88
_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  0.17  0.17  0.17  1.0
  Zr  Zr2  1  0.72  0.72  0.72  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_SrZrSi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrZrSi
_chemical_formula_sum   'Sr3 Zr3 Si3'
_cell_volume   245.63
_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  0.83  1.0
  Zr  Zr1  3  0.0  0.0  0.28  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0

Sr Zr Si
Sr Zr Si 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 1 2 o + + 1 2 + o + 1 2 + + o 1 2 + + + 
SrZrSi is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a single-bond geometry to six equivalent Zr(1) and one Si(1) atom. There are three shorter (3.12 Å) and three longer (3.85 Å) Sr(1)-Zr(1) bond lengths. The Sr(1)-Si(1) bond length is 2.03 Å. Zr(1) is bonded in a 10-coordinate geometry to six equivalent Sr(1) and four equivalent Si(1) atoms. There are three shorter (2.89 Å) and one longer (3.30 Å) Zr(1)-Si(1) bond length. Si(1) is bonded in a distorted single-bond geometry to one Sr(1) and four equivalent Zr(1) atoms.