data_SrHfZrZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfZrZn
_chemical_formula_sum   'Sr1 Hf1 Zr1 Zn1'
_cell_volume   98.83
_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  0.83  0.83  0.83  1.0
  Hf  Hf0  1  0.5  0.5  0.5  1.0
  Zr  Zr3  1  0.67  0.67  0.67  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0

data_SrHfZrZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrHfZrZn
_chemical_formula_sum   'Sr3 Hf3 Zr3 Zn3'
_cell_volume   296.49
_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  0.17  1.0
  Hf  Hf1  3  0.0  0.0  0.5  1.0
  Zr  Zr2  3  0.0  0.0  0.33  1.0
  Zn  Zn3  3  0.0  0.0  1.0  1.0

Sr Hf Zr Zn
Sr Hf Zr Zn 0 2 o o o 0 3 + + + 1 2 o o o 
SrHfZrZn crystallizes in the trigonal R3m space group. Sr(1) is bonded in a distorted linear geometry to three equivalent Hf(1), one Zr(1), and one Zn(1) atom. All Sr(1)-Hf(1) bond lengths are 3.00 Å. The Sr(1)-Zr(1) bond length is 2.10 Å. The Sr(1)-Zn(1) bond length is 2.10 Å. Hf(1) is bonded to three equivalent Sr(1) and one Zr(1) atom to form HfSr3Zr trigonal pyramids that share corners with three equivalent Zr(1)SrHfZn3 trigonal bipyramids and corners with six equivalent Hf(1)Sr3Zr trigonal pyramids. The Hf(1)-Zr(1) bond length is 2.10 Å. Zr(1) is bonded to one Sr(1), one Hf(1), and three equivalent Zn(1) atoms to form distorted ZrSrHfZn3 trigonal bipyramids that share corners with six equivalent Zr(1)SrHfZn3 trigonal bipyramids and corners with three equivalent Hf(1)Sr3Zr trigonal pyramids. All Zr(1)-Zn(1) bond lengths are 3.00 Å. Zn(1) is bonded in a distorted single-bond geometry to one Sr(1) and three equivalent Zr(1) atoms.