data_SrBrCl
_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   SrBrCl
_chemical_formula_sum   'Sr1 Br1 Cl1'
_cell_volume   95.07
_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  Sr0  1  0.43  0.43  0.43  1.0
  Br  Br1  1  0.81  0.81  0.81  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_SrBrCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrBrCl
_chemical_formula_sum   'Sr3 Br3 Cl3'
_cell_volume   285.22
_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
  Br  Br1  3  0.0  0.0  0.19  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Sr Br Cl
SrBrCl is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a distorted hexagonal planar geometry to three equivalent Br(1) and three equivalent Cl(1) atoms. All Sr(1)-Br(1) bond lengths are 3.01 Å. All Sr(1)-Cl(1) bond lengths are 3.22 Å. Br(1) is bonded to three equivalent Sr(1) and one Cl(1) atom to form BrSr3Cl tetrahedra that share corners with three equivalent Cl(1)Sr3Br tetrahedra, corners with six equivalent Br(1)Sr3Cl tetrahedra, and edges with three equivalent Cl(1)Sr3Br tetrahedra. The Br(1)-Cl(1) bond length is 2.37 Å. Cl(1) is bonded to three equivalent Sr(1) and one Br(1) atom to form ClSr3Br tetrahedra that share corners with three equivalent Br(1)Sr3Cl tetrahedra, corners with six equivalent Cl(1)Sr3Br tetrahedra, and edges with three equivalent Br(1)Sr3Cl tetrahedra.