data_CaNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi4B
_chemical_formula_sum   'Ca1 Ni4 B1'
_cell_volume   77.57
_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  0.69  0.69  0.69  1.0
  Ni  Ni2  1  0.53  0.53  0.24  1.0
  Ni  Ni3  1  0.53  0.24  0.53  1.0
  Ni  Ni4  1  0.24  0.53  0.53  1.0
  Ni  Ni5  1  0.24  0.24  0.24  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaNi4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNi4B
_chemical_formula_sum   'Ca3 Ni12 B3'
_cell_volume   232.71
_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  0.31  1.0
  Ni  Ni1  9  0.19  0.09  0.57  1.0
  Ni  Ni2  3  0.0  0.0  0.76  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ca Ni Ni Ni Ni B
CaNi4B crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni(1), three equivalent Ni(2), and three equivalent B(1) atoms. All Ca(1)-Ni(1) bond lengths are 2.16 Å. All Ca(1)-Ni(2) bond lengths are 3.08 Å. All Ca(1)-B(1) bond lengths are 2.78 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Ni(1), and three equivalent Ni(2) atoms. Both Ni(1)-Ni(1) bond lengths are 1.35 Å. There is one shorter (2.35 Å) and two longer (2.99 Å) Ni(1)-Ni(2) bond lengths. In the second Ni site, Ni(2) is bonded in a 13-coordinate geometry to three equivalent Ca(1), nine equivalent Ni(1), and one B(1) atom. The Ni(2)-B(1) bond length is 2.85 Å. B(1) is bonded in a distorted trigonal planar geometry to three equivalent Ca(1) and one Ni(2) atom.