data_ZrNbC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbC2
_chemical_formula_sum   'Zr1 Nb1 C2'
_cell_volume   46.95
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.86  0.86  0.86  1.0
  C  C0  1  0.43  0.43  0.43  1.0
  C  C1  1  0.29  0.29  0.29  1.0

data_ZrNbC2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrNbC2
_chemical_formula_sum   'Zr3 Nb3 C6'
_cell_volume   140.84
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.14  1.0
  C  C2  3  0.0  0.0  0.57  1.0
  C  C3  3  0.0  0.0  0.71  1.0

Zr Nb C C
Zr Nb C C 0 1 - - - 2 3 o o o 
ZrNbC2 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted single-bond geometry to one Nb(1), three equivalent C(1), and four equivalent C(2) atoms. The Zr(1)-Nb(1) bond length is 1.36 Å. All Zr(1)-C(1) bond lengths are 2.53 Å. There are three shorter (2.37 Å) and one longer (2.92 Å) Zr(1)-C(2) bond length. Nb(1) is bonded in a distorted single-bond geometry to one Zr(1), three equivalent C(1), and three equivalent C(2) atoms. All Nb(1)-C(1) bond lengths are 2.53 Å. All Nb(1)-C(2) bond lengths are 2.53 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), three equivalent Nb(1), and one C(2) atom. The C(1)-C(2) bond length is 1.36 Å. In the second C site, C(2) is bonded in a 8-coordinate geometry to four equivalent Zr(1), three equivalent Nb(1), and one C(1) atom.