data_BaReNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReNi4
_chemical_formula_sum   'Ba1 Re1 Ni4'
_cell_volume   90.43
_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  0.0  0.0  0.0  1.0
  Re  Re5  1  0.34  0.34  0.34  1.0
  Ni  Ni1  1  0.45  0.45  0.68  1.0
  Ni  Ni2  1  0.45  0.68  0.45  1.0
  Ni  Ni3  1  0.68  0.45  0.45  1.0
  Ni  Ni4  1  0.68  0.68  0.68  1.0

data_BaReNi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaReNi4
_chemical_formula_sum   'Ba3 Re3 Ni12'
_cell_volume   271.28
_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  0.0  1.0
  Re  Re1  3  0.0  0.0  0.66  1.0
  Ni  Ni2  9  0.08  0.15  0.48  1.0
  Ni  Ni3  3  0.0  0.0  0.32  1.0

Ba Re Ni Ni Ni Ni
BaReNi4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 15-coordinate geometry to three equivalent Re(1), three equivalent Ni(2), and nine equivalent Ni(1) atoms. All Ba(1)-Re(1) bond lengths are 2.91 Å. All Ba(1)-Ni(2) bond lengths are 2.91 Å. There are six shorter (3.17 Å) and three longer (3.25 Å) Ba(1)-Ni(1) bond lengths. Re(1) is bonded to three equivalent Ba(1), three equivalent Ni(2), and six equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing ReBa3Ni9 cuboctahedra. All Re(1)-Ni(2) bond lengths are 2.91 Å. There are three shorter (2.33 Å) and three longer (2.93 Å) Re(1)-Ni(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1), three equivalent Re(1), and three equivalent Ni(1) atoms. All Ni(2)-Ni(1) bond lengths are 2.00 Å. In the second Ni site, Ni(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1), two equivalent Re(1), one Ni(2), and two equivalent Ni(1) atoms. Both Ni(1)-Ni(1) bond lengths are 1.15 Å.