data_NbGaFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaFe4
_chemical_formula_sum   'Nb1 Ga1 Fe4'
_cell_volume   77.25
_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  Nb5  1  0.69  0.69  0.69  1.0
  Ga  Ga4  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.54  0.54  0.23  1.0
  Fe  Fe1  1  0.54  0.23  0.54  1.0
  Fe  Fe2  1  0.23  0.54  0.54  1.0
  Fe  Fe3  1  0.23  0.23  0.23  1.0

data_NbGaFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbGaFe4
_chemical_formula_sum   'Nb3 Ga3 Fe12'
_cell_volume   231.76
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.31  1.0
  Ga  Ga1  3  0.0  0.0  -0.0  1.0
  Fe  Fe2  9  0.21  0.1  0.57  1.0
  Fe  Fe3  3  0.0  0.0  0.77  1.0

Nb Ga Fe Fe Fe Fe
Nb Ga Fe Fe Fe Fe 0 2 o o + 0 4 + o o 0 3 o + o 0 1 + + o 0 1 + o + 0 1 o + + 0 5 + o o 0 5 o + o 0 5 o o + 1 5 o - o 1 5 - o o 1 5 o o - 1 5 o o o 1 3 - o o 1 3 o o - 1 2 - o o 1 2 o - o 1 4 o - o 1 4 o o - 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 o + o 4 5 o o + 4 5 o o o 
NbFe4Ga crystallizes in the trigonal R3m space group. Nb(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe(1), three equivalent Fe(2), and three equivalent Ga(1) atoms. All Nb(1)-Fe(1) bond lengths are 2.10 Å. All Nb(1)-Fe(2) bond lengths are 3.16 Å. All Nb(1)-Ga(1) bond lengths are 2.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 16-coordinate geometry to three equivalent Nb(1), nine equivalent Fe(1), and four equivalent Ga(1) atoms. There are three shorter (2.56 Å) and six longer (2.86 Å) Fe(2)-Fe(1) bond lengths. There is one shorter (2.64 Å) and three longer (3.04 Å) Fe(2)-Ga(1) bond lengths. In the second Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Nb(1), two equivalent Fe(1), three equivalent Fe(2), and two equivalent Ga(1) atoms. Both Fe(1)-Fe(1) bond lengths are 1.48 Å. Both Fe(1)-Ga(1) bond lengths are 2.71 Å. Ga(1) is bonded in a 13-coordinate geometry to three equivalent Nb(1), four equivalent Fe(2), and six equivalent Fe(1) atoms.