data_Zr2NbC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbC
_chemical_formula_sum   'Zr2 Nb1 C1'
_cell_volume   66.81
_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  Zr2  1  0.51  0.51  0.01  1.0
  Zr  Zr3  1  0.51  0.51  0.35  1.0
  Nb  Nb1  1  0.0  0.0  0.68  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_Zr2NbC
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Zr2NbC
_chemical_formula_sum   'Zr2 Nb1 C1'
_cell_volume   66.81
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  Zr0  1  0.5  0.5  0.01  1.0
  Zr  Zr1  1  0.5  0.5  0.35  1.0
  Nb  Nb2  1  0.0  0.0  0.68  1.0
  C  C3  1  0.0  0.0  0.0  1.0

Zr Zr Nb C
Zr2NbC crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a square co-planar geometry to one Zr(2) and four equivalent C(1) atoms. The Zr(1)-Zr(2) bond length is 2.55 Å. There are a spread of Zr(1)-C(1) bond distances ranging from 2.10-2.16 Å. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Zr(2), and four equivalent Nb(1) atoms. All Zr(2)-Zr(2) bond lengths are 3.01 Å. There are a spread of Zr(2)-Nb(1) bond distances ranging from 3.19-3.23 Å. Nb(1) is bonded in a single-bond geometry to four equivalent Zr(2) and one C(1) atom. The Nb(1)-C(1) bond length is 2.36 Å. C(1) is bonded to four equivalent Zr(1) and one Nb(1) atom to form a mixture of corner and edge-sharing CZr4Nb square pyramids.