data_NbMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   139.22
_cell_angle_beta   139.22
_cell_angle_gamma   59.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMoCl2
_chemical_formula_sum   'Nb1 Mo1 Cl2'
_cell_volume   65.12
_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  Nb3  1  0.0  0.0  0.67  1.0
  Mo  Mo2  1  0.87  0.0  0.33  1.0
  Cl  Cl0  1  0.0  0.87  0.33  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_NbMoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   5.36
_cell_angle_alpha   110.39
_cell_angle_beta   110.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMoCl2
_chemical_formula_sum   'Nb1 Mo1 Cl2'
_cell_volume   65.12
_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  0.67  0.67  0.67  1.0
  Mo  Mo1  1  0.33  0.46  0.46  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.46  0.33  0.46  1.0

Nb Mo Cl Cl
Nb Mo Cl Cl 0 1 - o o 0 2 o - o 0 3 o o + 1 2 + - o 
NbMoCl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbMoCl2 cluster. Nb(1) is bonded in a 3-coordinate geometry to one Mo(1), one Cl(1), and one Cl(2) atom. The Nb(1)-Mo(1) bond length is 1.33 Å. The Nb(1)-Cl(1) bond length is 1.33 Å. The Nb(1)-Cl(2) bond length is 1.79 Å. Mo(1) is bonded in a distorted single-bond geometry to one Nb(1) and one Cl(1) atom. The Mo(1)-Cl(1) bond length is 0.70 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Nb(1) and one Mo(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Nb(1) atom.