data_NbGaMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaMo2
_chemical_formula_sum   'Nb1 Ga1 Mo2'
_cell_volume   65.62
_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  0.46  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.36  0.36  0.09  1.0
  Mo  Mo2  1  0.36  0.36  0.83  1.0

data_NbGaMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbGaMo2
_chemical_formula_sum   'Nb2 Ga2 Mo4'
_cell_volume   131.25
_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  0.46  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.36  0.0  0.09  1.0
  Mo  Mo3  2  0.36  0.0  0.83  1.0

Nb Ga Mo Mo
Nb Ga Mo Mo 0 0 + o o 0 0 o + o 1 2 o o o 1 3 o o - 1 3 o - - 1 3 - o - 2 3 o o - 3 3 + o o 3 3 o + o 
NbMo2Ga crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 6-coordinate geometry to four equivalent Nb(1), one Mo(1), and one Mo(2) atom. All Nb(1)-Nb(1) bond lengths are 2.71 Å. The Nb(1)-Mo(1) bond length is 3.58 Å. The Nb(1)-Mo(2) bond length is 3.58 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 1-coordinate geometry to one Nb(1) and one Ga(1) atom. The Mo(1)-Ga(1) bond length is 1.58 Å. In the second Mo site, Mo(2) is bonded in a distorted single-bond geometry to one Nb(1) and one Ga(1) atom. The Mo(2)-Ga(1) bond length is 2.04 Å. Ga(1) is bonded in a 1-coordinate geometry to one Mo(1) and one Mo(2) atom.