data_NbMo2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74
_cell_length_b   9.74
_cell_length_c   9.74
_cell_angle_alpha   16.49
_cell_angle_beta   16.49
_cell_angle_gamma   16.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2Os
_chemical_formula_sum   'Nb1 Mo2 Os1'
_cell_volume   64.96
_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  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.78  1.0
  Mo  Mo1  1  0.0  0.0  0.04  1.0
  Os  Os3  1  0.0  0.0  0.41  1.0

data_NbMo2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   2.79
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   99.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbMo2Os
_chemical_formula_sum   'Nb2 Mo4 Os2'
_cell_volume   129.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mo  Mo1  2  -0.0  0.0  0.22  1.0
  Mo  Mo2  2  0.0  0.0  0.96  1.0
  Os  Os3  2  0.0  0.0  0.59  1.0

Nb Mo Mo Os
Nb Mo Mo Os 0 2 o o o 0 1 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o + 3 3 o + - 3 3 + - o 3 3 + o - 
NbMo2Os crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a single-bond geometry to one Mo(1) and one Mo(2) atom. The Nb(1)-Mo(1) bond length is 2.15 Å. The Nb(1)-Mo(2) bond length is 0.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to one Nb(1) and one Os(1) atom. The Mo(1)-Os(1) bond length is 3.58 Å. In the second Mo site, Mo(2) is bonded in a single-bond geometry to one Nb(1) and one Os(1) atom. The Mo(2)-Os(1) bond length is 3.58 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded to one Mo(1); one Mo(2); and six Os(1,1) atoms to form a mixture of edge and corner-sharing OsMo2Os6 hexagonal bipyramids. All Os(1)-Os(1,1) bond lengths are 2.79 Å. In the second Os site, Os(1) is bonded to one Mo(1); one Mo(2); and six Os(1,1) atoms to form a mixture of edge and corner-sharing OsMo2Os6 hexagonal bipyramids. The Os(1)-Mo(1) bond length is 3.58 Å. The Os(1)-Mo(2) bond length is 3.58 Å. Both Os(1)-Os(1) bond lengths are 2.79 Å.