data_NiBi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2Sb
_chemical_formula_sum   'Ni1 Bi2 Sb1'
_cell_volume   100.11
_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  Ni2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.84  0.84  0.84  1.0
  Bi  Bi1  1  0.53  0.53  0.53  1.0
  Sb  Sb3  1  0.69  0.69  0.69  1.0

data_NiBi2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiBi2Sb
_chemical_formula_sum   'Ni3 Bi6 Sb3'
_cell_volume   300.32
_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  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.16  1.0
  Bi  Bi2  3  0.0  0.0  0.47  1.0
  Sb  Sb3  3  0.0  0.0  0.31  1.0

Ni Bi Bi Sb
NiBi2Sb crystallizes in the trigonal R3m space group. Ni(1) is bonded to one Bi(1) and three equivalent Sb(1) atoms to form distorted NiBiSb3 trigonal pyramids that share  a cornercorner with one Sb(1)Ni3Bi2 trigonal bipyramid and corners with six equivalent Ni(1)BiSb3 trigonal pyramids. The Ni(1)-Bi(1) bond length is 2.01 Å. All Ni(1)-Sb(1) bond lengths are 3.02 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a linear geometry to one Ni(1) and one Sb(1) atom. The Bi(1)-Sb(1) bond length is 2.01 Å. In the second Bi site, Bi(2) is bonded in a distorted single-bond geometry to one Sb(1) atom. The Bi(2)-Sb(1) bond length is 2.01 Å. Sb(1) is bonded to three equivalent Ni(1), one Bi(1), and one Bi(2) atom to form distorted SbNi3Bi2 trigonal bipyramids that share corners with six equivalent Sb(1)Ni3Bi2 trigonal bipyramids and  a cornercorner with one Ni(1)BiSb3 trigonal pyramid.