data_Na4GaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4GaMo
_chemical_formula_sum   'Na4 Ga1 Mo1'
_cell_volume   151.31
_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
  Na  Na2  1  0.17  0.17  0.29  1.0
  Na  Na3  1  0.17  0.29  0.17  1.0
  Na  Na4  1  0.29  0.17  0.17  1.0
  Na  Na5  1  0.29  0.29  0.29  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.11  0.11  0.11  1.0

data_Na4GaMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   14.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na4GaMo
_chemical_formula_sum   'Na12 Ga3 Mo3'
_cell_volume   453.93
_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
  Na  Na0  9  0.04  0.07  0.79  1.0
  Na  Na1  3  0.0  0.0  0.71  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.89  1.0

Na Na Na Na Ga Mo
Na4MoGa crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Mo(1), and one Ga(1) atom. The Na(1)-Na(2) bond length is 1.16 Å. Both Na(1)-Na(1) bond lengths are 0.67 Å. The Na(1)-Mo(1) bond length is 1.46 Å. The Na(1)-Ga(1) bond length is 3.55 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Ga(1) atoms. All Na(2)-Ga(1) bond lengths are 3.52 Å. Mo(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na(1) and one Ga(1) atom. The Mo(1)-Ga(1) bond length is 1.68 Å. Ga(1) is bonded in a single-bond geometry to three equivalent Na(1), three equivalent Na(2), and one Mo(1) atom.