data_SrAgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAgCl
_chemical_formula_sum   'Sr1 Ag1 Cl1'
_cell_volume   94.78
_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  0.43  0.43  0.43  1.0
  Ag  Ag0  1  0.81  0.81  0.81  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_SrAgCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrAgCl
_chemical_formula_sum   'Sr3 Ag3 Cl3'
_cell_volume   284.35
_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  0.57  1.0
  Ag  Ag1  3  0.0  0.0  0.19  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Sr Ag Cl
Sr Ag Cl 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 + + + 
SrAgCl is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a hexagonal planar geometry to three equivalent Ag(1) and three equivalent Cl(1) atoms. All Sr(1)-Ag(1) bond lengths are 3.01 Å. All Sr(1)-Cl(1) bond lengths are 3.19 Å. Ag(1) is bonded to three equivalent Sr(1) and one Cl(1) atom to form distorted AgSr3Cl tetrahedra that share corners with three equivalent Cl(1)Sr3Ag tetrahedra, corners with six equivalent Ag(1)Sr3Cl tetrahedra, and edges with three equivalent Cl(1)Sr3Ag tetrahedra. The Ag(1)-Cl(1) bond length is 2.39 Å. Cl(1) is bonded to three equivalent Sr(1) and one Ag(1) atom to form ClSr3Ag tetrahedra that share corners with three equivalent Ag(1)Sr3Cl tetrahedra, corners with six equivalent Cl(1)Sr3Ag tetrahedra, and edges with three equivalent Ag(1)Sr3Cl tetrahedra.