data_NbZn4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn4B
_chemical_formula_sum   'Nb1 Zn4 B1'
_cell_volume   88.67
_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
  Nb  Nb1  1  0.77  0.77  0.77  1.0
  Zn  Zn2  1  0.66  0.66  0.42  1.0
  Zn  Zn3  1  0.66  0.42  0.66  1.0
  Zn  Zn4  1  0.42  0.66  0.66  1.0
  Zn  Zn5  1  0.42  0.42  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NbZn4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   12.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbZn4B
_chemical_formula_sum   'Nb3 Zn12 B3'
_cell_volume   266.0
_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
  Nb  Nb0  3  0.0  0.0  0.23  1.0
  Zn  Zn1  9  0.15  0.08  0.42  1.0
  Zn  Zn2  3  0.0  0.0  0.58  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Nb Zn Zn Zn Zn B
Nb Zn Zn Zn Zn B 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 1 o o o 0 1 o o + 0 4 o o + 0 4 o + o 0 4 + o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 2 3 o o o 2 4 o o o 2 5 + o + 3 4 o o o 3 5 o + + 4 5 + o o 4 5 o + o 4 5 o o + 
NbZn4B crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 13-coordinate geometry to three equivalent Zn(2), six equivalent Zn(1), and four equivalent B(1) atoms. All Nb(1)-Zn(2) bond lengths are 2.89 Å. There are three shorter (2.44 Å) and three longer (2.82 Å) Nb(1)-Zn(1) bond lengths. There is one shorter (2.82 Å) and three longer (3.15 Å) Nb(1)-B(1) bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1), one Zn(2), two equivalent Zn(1), and one B(1) atom. The Zn(1)-Zn(2) bond length is 2.01 Å. Both Zn(1)-Zn(1) bond lengths are 1.16 Å. The Zn(1)-B(1) bond length is 2.47 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Zn(1) atoms. B(1) is bonded in a 3-coordinate geometry to four equivalent Nb(1) and three equivalent Zn(1) atoms.