data_NbGaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   153.83
_cell_angle_beta   153.83
_cell_angle_gamma   37.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaCl
_chemical_formula_sum   'Nb1 Ga1 Cl1'
_cell_volume   56.98
_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  0.26  1.0
  Ga  Ga1  1  0.0  0.0  0.74  1.0
  Cl  Cl0  1  0.0  0.0  0.18  1.0

data_NbGaCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   108.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbGaCl
_chemical_formula_sum   'Nb2 Ga2 Cl2'
_cell_volume   113.96
_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  0.26  0.0  0.26  1.0
  Ga  Ga1  2  0.24  0.5  0.74  1.0
  Cl  Cl2  2  0.18  0.0  0.18  1.0

Nb Ga Cl
Nb Ga Cl 0 2 o o o 0 1 o o o 0 1 o o - 1 1 + o + 1 1 o + + 1 2 o o + 
NbGaCl crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a single-bond geometry to one Ga(1) and one Cl(1) atom. The Nb(1)-Ga(1) bond length is 3.20 Å. The Nb(1)-Cl(1) bond length is 0.50 Å. Ga(1) is bonded in a 6-coordinate geometry to one Nb(1), four equivalent Ga(1), and one Cl(1) atom. All Ga(1)-Ga(1) bond lengths are 3.01 Å. The Ga(1)-Cl(1) bond length is 2.94 Å. Cl(1) is bonded in a single-bond geometry to one Nb(1) and one Ga(1) atom.