data_Ba4ZnRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4ZnRe
_chemical_formula_sum   'Ba4 Zn1 Re1'
_cell_volume   225.7
_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  0.03  0.03  0.64  1.0
  Ba  Ba1  1  0.03  0.64  0.03  1.0
  Ba  Ba2  1  0.64  0.03  0.03  1.0
  Ba  Ba3  1  0.64  0.64  0.64  1.0
  Zn  Zn5  1  0.0  0.0  0.0  1.0
  Re  Re4  1  0.25  0.25  0.25  1.0

data_Ba4ZnRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   16.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba4ZnRe
_chemical_formula_sum   'Ba12 Zn3 Re3'
_cell_volume   677.11
_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  9  0.2  0.4  0.77  1.0
  Ba  Ba1  3  0.0  0.0  0.36  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0
  Re  Re3  3  0.0  0.0  0.75  1.0

Ba Ba Ba Ba Zn Re
Ba Ba Ba Ba Zn Re 0 4 o o + 0 1 o - + 0 2 - o + 0 5 o o o 0 3 o - o 0 3 - o o 1 2 - + o 1 5 o o o 1 4 o + o 1 3 o o - 1 3 - o o 2 5 o o o 2 4 + o o 2 3 o o - 2 3 o - o 3 5 o o + 3 5 o + o 3 5 + o o 3 4 o + + 3 4 + o + 3 4 + + o 
Ba4ReZn crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a bent 120 degrees geometry to three equivalent Ba(2), one Re(1), and one Zn(1) atom. There are two shorter (3.64 Å) and one longer (4.67 Å) Ba(1)-Ba(2) bond length. The Ba(1)-Re(1) bond length is 2.41 Å. The Ba(1)-Zn(1) bond length is 2.31 Å. In the second Ba site, Ba(2) is bonded in a 15-coordinate geometry to nine equivalent Ba(1), three equivalent Re(1), and three equivalent Zn(1) atoms. All Ba(2)-Re(1) bond lengths are 4.04 Å. All Ba(2)-Zn(1) bond lengths are 3.98 Å. Re(1) is bonded in a trigonal planar geometry to three equivalent Ba(1) and three equivalent Ba(2) atoms. Zn(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1) and three equivalent Ba(2) atoms.