data_BaZrZnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrZnNi
_chemical_formula_sum   'Ba1 Zr1 Zn1 Ni1'
_cell_volume   92.96
_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  0.8  0.8  0.8  1.0
  Zr  Zr3  1  0.39  0.39  0.39  1.0
  Zn  Zn2  1  0.6  0.6  0.6  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_BaZrZnNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrZnNi
_chemical_formula_sum   'Ba3 Zr3 Zn3 Ni3'
_cell_volume   278.87
_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  0.2  1.0
  Zr  Zr1  3  0.0  0.0  0.61  1.0
  Zn  Zn2  3  0.0  0.0  0.4  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Ba Zr Zn Ni
Ba Zr Zn Ni 0 2 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 + + + 0 3 + + o 0 3 o + + 0 3 + o + 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o + + 2 3 + o + 2 3 + + o 
BaZrNiZn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to three equivalent Zr(1), one Ni(1), and one Zn(1) atom. All Ba(1)-Zr(1) bond lengths are 3.07 Å. The Ba(1)-Ni(1) bond length is 2.52 Å. The Ba(1)-Zn(1) bond length is 2.52 Å. Zr(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), three equivalent Ni(1), and four equivalent Zn(1) atoms. All Zr(1)-Ni(1) bond lengths are 3.03 Å. There is one shorter (2.52 Å) and three longer (3.36 Å) Zr(1)-Zn(1) bond lengths. Ni(1) is bonded in a 1-coordinate geometry to one Ba(1) and three equivalent Zr(1) atoms. Zn(1) is bonded in a distorted linear geometry to one Ba(1) and four equivalent Zr(1) atoms.