data_CoNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   3.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2B
_chemical_formula_sum   'Co1 Ni2 B1'
_cell_volume   37.73
_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
  Co  Co1  1  0.99  0.99  0.99  1.0
  Ni  Ni2  1  0.66  0.66  0.66  1.0
  Ni  Ni3  1  0.33  0.33  0.33  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CoNi2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoNi2B
_chemical_formula_sum   'Co3 Ni6 B3'
_cell_volume   113.18
_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
  Co  Co0  3  0.0  0.0  0.01  1.0
  Ni  Ni1  3  0.0  0.0  0.34  1.0
  Ni  Ni2  3  0.0  0.0  0.67  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Co Ni Ni B
Co Ni Ni B 0 3 + + + 0 1 + o o 0 1 o + o 0 1 o o + 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o + 2 3 o + o 2 3 + o o 
CoNi2B crystallizes in the trigonal R3m space group. Co(1) is bonded in a single-bond geometry to three equivalent Ni(2), four equivalent Ni(1), and one B(1) atom. All Co(1)-Ni(2) bond lengths are 2.17 Å. There are three shorter (2.17 Å) and one longer (3.05 Å) Co(1)-Ni(1) bond length. The Co(1)-B(1) bond length is 0.06 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 11-coordinate geometry to four equivalent Co(1), four equivalent Ni(2), and three equivalent B(1) atoms. There are three shorter (2.17 Å) and one longer (3.05 Å) Ni(1)-Ni(2) bond length. All Ni(1)-B(1) bond lengths are 2.17 Å. In the second Ni site, Ni(2) is bonded in a 10-coordinate geometry to three equivalent Co(1), four equivalent Ni(1), and three equivalent B(1) atoms. All Ni(2)-B(1) bond lengths are 2.17 Å. B(1) is bonded in a single-bond geometry to one Co(1), three equivalent Ni(1), and three equivalent Ni(2) atoms.