data_NiBH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBH3
_chemical_formula_sum   'Ni1 B1 H3'
_cell_volume   27.75
_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
  Ni  Ni0  1  0.51  0.51  0.51  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  H  H2  1  0.0  0.51  0.0  1.0
  H  H3  1  0.0  0.0  0.51  1.0
  H  H4  1  0.51  0.0  0.0  1.0

data_NiBH3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiBH3
_chemical_formula_sum   'Ni3 B3 H9'
_cell_volume   83.26
_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
  Ni  Ni0  3  0.0  0.0  0.51  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  H  H2  9  0.01  0.5  0.5  1.0

Ni B H H H
Ni B H H H 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
NiBH3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ni(1) is bonded to twelve equivalent H(1) atoms to form NiH12 cuboctahedra that share corners with twelve equivalent Ni(1)H12 cuboctahedra, faces with six equivalent Ni(1)H12 cuboctahedra, and faces with eight equivalent B(1)H6 octahedra. There are a spread of Ni(1)-H(1) bond distances ranging from 2.08-2.20 Å. B(1) is bonded to six equivalent H(1) atoms to form BH6 octahedra that share corners with six equivalent B(1)H6 octahedra and faces with eight equivalent Ni(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (1.47 Å) and three longer (1.56 Å) B(1)-H(1) bond lengths. H(1) is bonded in a distorted linear geometry to four equivalent Ni(1) and two equivalent B(1) atoms.