data_BaNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi4B
_chemical_formula_sum   'Ba1 Ni4 B1'
_cell_volume   88.53
_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  Ba1  1  0.77  0.77  0.77  1.0
  Ni  Ni2  1  0.65  0.65  0.43  1.0
  Ni  Ni3  1  0.65  0.43  0.65  1.0
  Ni  Ni4  1  0.43  0.65  0.65  1.0
  Ni  Ni5  1  0.43  0.43  0.43  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaNi4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNi4B
_chemical_formula_sum   'Ba3 Ni12 B3'
_cell_volume   265.59
_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  0.23  1.0
  Ni  Ni1  9  0.15  0.07  0.43  1.0
  Ni  Ni2  3  0.0  0.0  0.57  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ba Ni Ni Ni Ni B
BaNi4B crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 13-coordinate geometry to three equivalent Ni(2), six equivalent Ni(1), and four equivalent B(1) atoms. All Ba(1)-Ni(2) bond lengths are 2.89 Å. There are three shorter (2.47 Å) and three longer (2.82 Å) Ba(1)-Ni(1) bond lengths. There is one shorter (2.83 Å) and three longer (3.15 Å) Ba(1)-B(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Ni(2), two equivalent Ni(1), and one B(1) atom. The Ni(1)-Ni(2) bond length is 1.91 Å. Both Ni(1)-Ni(1) bond lengths are 1.10 Å. The Ni(1)-B(1) bond length is 2.52 Å. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Ni(1) atoms. B(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and three equivalent Ni(1) atoms.