data_NiBSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   3.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBSe
_chemical_formula_sum   'Ni1 B1 Se1'
_cell_volume   39.94
_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  Ni1  1  0.36  0.36  0.36  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.71  0.71  0.71  1.0

data_NiBSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiBSe
_chemical_formula_sum   'Ni3 B3 Se3'
_cell_volume   119.82
_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  0.64  1.0
  B  B1  3  0.0  0.0  1.0  1.0
  Se  Se2  3  0.0  0.0  0.29  1.0

Ni B Se
Ni B Se 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
NiBSe crystallizes in the trigonal R3m space group. Ni(1) is bonded in a hexagonal planar geometry to three equivalent B(1) and three equivalent Se(1) atoms. All Ni(1)-B(1) bond lengths are 2.23 Å. All Ni(1)-Se(1) bond lengths are 2.23 Å. B(1) is bonded to three equivalent Ni(1) and four equivalent Se(1) atoms to form BNi3Se4 hexagonal pyramids that share corners with three equivalent Se(1)Ni3B4 hexagonal pyramids, corners with six equivalent B(1)Ni3Se4 hexagonal pyramids, edges with three equivalent Se(1)Ni3B4 hexagonal pyramids, and edges with six equivalent B(1)Ni3Se4 hexagonal pyramids. There are three shorter (2.26 Å) and one longer (2.70 Å) B(1)-Se(1) bond length. Se(1) is bonded to three equivalent Ni(1) and four equivalent B(1) atoms to form distorted SeNi3B4 hexagonal pyramids that share corners with three equivalent B(1)Ni3Se4 hexagonal pyramids, corners with six equivalent Se(1)Ni3B4 hexagonal pyramids, edges with three equivalent B(1)Ni3Se4 hexagonal pyramids, and edges with six equivalent Se(1)Ni3B4 hexagonal pyramids.