data_SrNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNiB4
_chemical_formula_sum   'Sr1 Ni1 B4'
_cell_volume   70.75
_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
  Sr  Sr5  1  0.92  0.92  0.92  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  B  B0  1  0.9  0.66  0.9  1.0
  B  B1  1  0.66  0.9  0.9  1.0
  B  B2  1  0.66  0.66  0.66  1.0
  B  B3  1  0.9  0.9  0.66  1.0

data_SrNiB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrNiB4
_chemical_formula_sum   'Sr3 Ni3 B12'
_cell_volume   212.26
_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
  Sr  Sr0  3  0.0  0.0  0.08  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  B  B2  9  0.16  0.08  0.18  1.0
  B  B3  3  0.0  0.0  0.34  1.0

Sr Ni B B B B
Sr Ni B B B B 0 1 + + + 0 2 o o o 0 3 o o o 0 5 o o o 2 3 o o o 2 5 o o o 2 4 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
SrNiB4 crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 4-coordinate geometry to one Ni(1), three equivalent B(1), and three equivalent B(2) atoms. The Sr(1)-Ni(1) bond length is 0.86 Å. All Sr(1)-B(1) bond lengths are 1.32 Å. All Sr(1)-B(2) bond lengths are 2.80 Å. Ni(1) is bonded in a single-bond geometry to one Sr(1) and three equivalent B(2) atoms. All Ni(1)-B(2) bond lengths are 2.68 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Sr(1), three equivalent Ni(1), and three equivalent B(1) atoms. All B(2)-B(1) bond lengths are 1.94 Å. In the second B site, B(1) is bonded in a distorted single-bond geometry to one Sr(1) and one B(2) atom.