data_NbSi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   3.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Mo
_chemical_formula_sum   'Nb1 Si2 Mo1'
_cell_volume   59.88
_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  Nb1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.4  0.65  0.62  1.0
  Si  Si3  1  0.4  0.35  0.62  1.0
  Mo  Mo0  1  0.8  0.0  0.0  1.0

data_NbSi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   99.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Mo
_chemical_formula_sum   'Nb1 Si2 Mo1'
_cell_volume   59.88
_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  0.0  0.0  0.0  1.0
  Si  Si1  1  0.62  0.4  0.35  1.0
  Si  Si2  1  0.62  0.4  0.65  1.0
  Mo  Mo3  1  0.0  0.8  0.0  1.0

Nb Si Si Mo
Nb Si Si Mo 0 3 - o o 1 2 o o o 
(MoNb)Si2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a single-bond geometry to one Mo(1), two equivalent Si(1), and two equivalent Si(2) atoms. The Nb(1)-Mo(1) bond length is 0.88 Å. There is one shorter (2.76 Å) and one longer (3.18 Å) Nb(1)-Si(1) bond length. There is one shorter (2.43 Å) and one longer (2.90 Å) Nb(1)-Si(2) bond length. Mo(1) is bonded in a single-bond geometry to one Nb(1), two equivalent Si(1), and two equivalent Si(2) atoms. There is one shorter (2.43 Å) and one longer (2.90 Å) Mo(1)-Si(1) bond length. There is one shorter (2.76 Å) and one longer (3.18 Å) Mo(1)-Si(2) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to two equivalent Nb(1), two equivalent Mo(1), and one Si(2) atom. The Si(1)-Si(2) bond length is 1.32 Å. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to two equivalent Nb(1), two equivalent Mo(1), and one Si(1) atom.