data_Ba2SrZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SrZn
_chemical_formula_sum   'Ba2 Sr1 Zn1'
_cell_volume   173.75
_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
  Ba  Ba0  1  0.64  0.64  0.64  1.0
  Ba  Ba1  1  0.21  0.21  0.21  1.0
  Sr  Sr2  1  0.43  0.43  0.43  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_Ba2SrZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2SrZn
_chemical_formula_sum   'Ba6 Sr3 Zn3'
_cell_volume   521.24
_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
  Ba  Ba0  3  0.0  0.0  0.36  1.0
  Ba  Ba1  3  0.0  0.0  0.79  1.0
  Sr  Sr2  3  0.0  0.0  0.57  1.0
  Zn  Zn3  3  0.0  0.0  0.0  1.0

Ba Ba Sr Zn
Ba Ba Sr Zn 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
Ba2SrZn is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Sr(1) and three equivalent Zn(1) atoms to form distorted BaSr4Zn3 trigonal pyramids that share corners with six equivalent Ba(1)Sr4Zn3 trigonal pyramids, corners with six equivalent Zn(1)Ba4Sr3 trigonal pyramids, edges with three equivalent Zn(1)Ba4Sr3 trigonal pyramids, and edges with six equivalent Ba(1)Sr4Zn3 trigonal pyramids. There is one shorter (3.29 Å) and three longer (4.05 Å) Ba(1)-Sr(1) bond lengths. All Ba(1)-Zn(1) bond lengths are 3.63 Å. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to four equivalent Sr(1) and one Zn(1) atom. There is one shorter (3.29 Å) and three longer (4.05 Å) Ba(2)-Sr(1) bond lengths. The Ba(2)-Zn(1) bond length is 3.29 Å. Sr(1) is bonded in a distorted linear geometry to four equivalent Ba(1), four equivalent Ba(2), and three equivalent Zn(1) atoms. All Sr(1)-Zn(1) bond lengths are 3.90 Å. Zn(1) is bonded to one Ba(2), three equivalent Ba(1), and three equivalent Sr(1) atoms to form distorted ZnBa4Sr3 trigonal pyramids that share corners with six equivalent Ba(1)Sr4Zn3 trigonal pyramids, edges with three equivalent Ba(1)Sr4Zn3 trigonal pyramids, and edges with six equivalent Zn(1)Ba4Sr3 trigonal pyramids.