data_CaNi3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi3Sb
_chemical_formula_sum   'Ca1 Ni3 Sb1'
_cell_volume   96.39
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.29  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.29  1.0
  Ni  Ni4  1  0.29  0.0  0.0  1.0
  Sb  Sb0  1  0.29  0.29  0.29  1.0

data_CaNi3Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNi3Sb
_chemical_formula_sum   'Ca3 Ni9 Sb3'
_cell_volume   289.16
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Ni  Ni1  9  0.19  0.1  0.1  1.0
  Sb  Sb2  3  0.0  0.0  0.29  1.0

Ca Ni Ni Ni Sb
Ca Ni Ni Ni Sb 0 2 o o o 0 3 o o o 0 1 o o o 1 4 o o o 2 4 o o o 3 4 o o o 
CaNi3Sb is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CaNi3Sb clusters. Ca(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1) atoms. All Ca(1)-Ni(1) bond lengths are 1.34 Å. Ni(1) is bonded in a single-bond geometry to one Ca(1) and one Sb(1) atom. The Ni(1)-Sb(1) bond length is 1.90 Å. Sb(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1) atoms.