data_Ga4BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga4BMo
_chemical_formula_sum   'Ga4 B1 Mo1'
_cell_volume   90.3
_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
  Ga  Ga1  1  0.67  0.45  0.67  1.0
  Ga  Ga2  1  0.45  0.67  0.67  1.0
  Ga  Ga3  1  0.45  0.45  0.45  1.0
  Ga  Ga4  1  0.67  0.67  0.45  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo5  1  0.78  0.78  0.78  1.0

data_Ga4BMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ga4BMo
_chemical_formula_sum   'Ga12 B3 Mo3'
_cell_volume   270.9
_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
  Ga  Ga0  9  0.15  0.07  0.4  1.0
  Ga  Ga1  3  0.0  0.0  0.55  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.22  1.0

Ga Ga Ga Ga B Mo
MoGa4B crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 10-coordinate geometry to three equivalent Ga(2), six equivalent Ga(1), and one B(1) atom. All Mo(1)-Ga(2) bond lengths are 2.91 Å. There are three shorter (2.35 Å) and three longer (2.93 Å) Mo(1)-Ga(1) bond lengths. The Mo(1)-B(1) bond length is 2.71 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 6-coordinate geometry to two equivalent Mo(1), one Ga(2), two equivalent Ga(1), and one B(1) atom. The Ga(1)-Ga(2) bond length is 1.92 Å. Both Ga(1)-Ga(1) bond lengths are 1.11 Å. The Ga(1)-B(1) bond length is 2.42 Å. In the second Ga site, Ga(2) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Ga(1) atoms. B(1) is bonded in a distorted tetrahedral geometry to one Mo(1) and three equivalent Ga(1) atoms.