data_GaMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaMo3
_chemical_formula_sum   'Ga2 Mo6'
_cell_volume   122.8
_cell_formula_units_Z   2
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  Ga0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.49  0.49  0.49  1.0
  Mo  Mo2  1  0.49  0.24  0.0  1.0
  Mo  Mo3  1  0.49  0.73  0.0  1.0
  Mo  Mo4  1  0.0  0.49  0.24  1.0
  Mo  Mo5  1  0.24  0.0  0.49  1.0
  Mo  Mo6  1  0.73  0.0  0.49  1.0
  Mo  Mo7  1  0.0  0.49  0.73  1.0

data_GaMo3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   GaMo3
_chemical_formula_sum   'Ga6 Mo18'
_cell_volume   368.41
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  3  0.0  0.0  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.49  1.0
  Mo  Mo2  9  0.0  0.76  0.24  1.0
  Mo  Mo3  9  0.08  0.4  0.4  1.0

Ga Ga Mo Mo Mo Mo Mo Mo
Mo3Ga crystallizes in the trigonal R3 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two Mo(2,2); two equivalent Ga(1); and two equivalent Ga(2) atoms. There is one shorter (2.41 Å) and one longer (2.56 Å) Mo(1)-Mo(2,2) bond length. There is one shorter (2.70 Å) and one longer (2.83 Å) Mo(1)-Ga(1) bond length. There is one shorter (2.70 Å) and one longer (2.83 Å) Mo(1)-Ga(2) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. There is one shorter (2.77 Å) and one longer (2.89 Å) Mo(2)-Ga(1) bond length. There is one shorter (2.70 Å) and one longer (2.83 Å) Mo(2)-Ga(2) bond length. In the third Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. There is one shorter (2.41 Å) and one longer (2.56 Å) Mo(2)-Mo(1) bond length. There is one shorter (2.77 Å) and one longer (2.89 Å) Mo(2)-Ga(1) bond length. There is one shorter (2.70 Å) and one longer (2.83 Å) Mo(2)-Ga(2) bond length. In the fourth Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. There is one shorter (2.77 Å) and one longer (2.89 Å) Mo(2)-Ga(1) bond length. There is one shorter (2.70 Å) and one longer (2.83 Å) Mo(2)-Ga(2) bond length. In the fifth Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. There is one shorter (2.41 Å) and one longer (2.56 Å) Mo(2)-Mo(1) bond length. There is one shorter (2.77 Å) and one longer (2.89 Å) Mo(2)-Ga(1) bond length. There is one shorter (2.70 Å) and one longer (2.83 Å) Mo(2)-Ga(2) bond length. In the sixth Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. There is one shorter (2.41 Å) and one longer (2.56 Å) Mo(2)-Mo(1) bond length. There is one shorter (2.77 Å) and one longer (2.89 Å) Mo(2)-Ga(1) bond length. There is one shorter (2.70 Å) and one longer (2.83 Å) Mo(2)-Ga(2) bond length. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to six equivalent Mo(1) and six Mo(2,2,2) atoms to form a mixture of edge and face-sharing GaMo12 cuboctahedra. In the second Ga site, Ga(2) is bonded to six equivalent Mo(1) and six Mo(2,2,2,2,2) atoms to form a mixture of edge and face-sharing GaMo12 cuboctahedra.