data_Nb2MoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   142.01
_cell_angle_beta   142.01
_cell_angle_gamma   54.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2MoC
_chemical_formula_sum   'Nb2 Mo1 C1'
_cell_volume   58.53
_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  Nb2  1  0.0  0.0  0.78  1.0
  Nb  Nb3  1  0.0  0.75  0.39  1.0
  Mo  Mo1  1  0.75  0.0  0.39  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_Nb2MoC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   5.38
_cell_angle_alpha   108.99
_cell_angle_beta   108.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2MoC
_chemical_formula_sum   'Nb2 Mo1 C1'
_cell_volume   58.53
_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  Nb0  1  0.64  0.39  0.64  1.0
  Nb  Nb1  1  0.78  0.78  0.78  1.0
  Mo  Mo2  1  0.39  0.64  0.64  1.0
  C  C3  1  0.0  0.0  0.0  1.0

Nb Nb Mo C
Nb Nb Mo C 0 2 - o o 0 1 o - o 0 3 o o + 1 2 - + o 
Nb2MoC crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Nb2MoC cluster. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Mo(1) and one C(1) atom. The Nb(1)-Mo(1) bond length is 1.32 Å. The Nb(1)-C(1) bond length is 1.21 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Mo(1) atom. The Nb(2)-Mo(1) bond length is 1.24 Å. Mo(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. C(1) is bonded in a single-bond geometry to one Nb(1) atom.