data_GaMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaMoBr2
_chemical_formula_sum   'Ga1 Mo1 Br2'
_cell_volume   98.62
_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  Ga2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.5  0.5  0.5  1.0
  Br  Br0  1  0.67  0.67  0.67  1.0
  Br  Br1  1  0.83  0.83  0.83  1.0

data_GaMoBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaMoBr2
_chemical_formula_sum   'Ga3 Mo3 Br6'
_cell_volume   295.87
_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  3  0.0  0.0  0.0  1.0
  Mo  Mo1  3  0.0  0.0  0.5  1.0
  Br  Br2  3  0.0  0.0  0.17  1.0
  Br  Br3  3  0.0  0.0  0.33  1.0

Ga Mo Br Br
Ga Mo Br Br 0 3 - - - 1 2 o o o 2 3 o o o 
MoGaBr2 crystallizes in the trigonal R3m space group. Mo(1) is bonded to one Br(1) and three equivalent Br(2) atoms to form distorted MoBr4 trigonal pyramids that share  a cornercorner with one Br(2)GaMo3Br trigonal bipyramid, corners with three equivalent Br(1)Ga3MoBr trigonal bipyramids, corners with six equivalent Mo(1)Br4 trigonal pyramids, and edges with three equivalent Ga(1)Br4 trigonal pyramids. The Mo(1)-Br(1) bond length is 2.11 Å. All Mo(1)-Br(2) bond lengths are 2.99 Å. Ga(1) is bonded to one Br(2) and three equivalent Br(1) atoms to form distorted GaBr4 trigonal pyramids that share  a cornercorner with one Br(1)Ga3MoBr trigonal bipyramid, corners with three equivalent Br(2)GaMo3Br trigonal bipyramids, corners with six equivalent Ga(1)Br4 trigonal pyramids, and edges with three equivalent Mo(1)Br4 trigonal pyramids. The Ga(1)-Br(2) bond length is 2.11 Å. All Ga(1)-Br(1) bond lengths are 2.99 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Mo(1), three equivalent Ga(1), and one Br(2) atom to form distorted BrGa3MoBr trigonal bipyramids that share corners with six equivalent Br(1)Ga3MoBr trigonal bipyramids,  a cornercorner with one Ga(1)Br4 trigonal pyramid, corners with three equivalent Mo(1)Br4 trigonal pyramids, and edges with three equivalent Br(2)GaMo3Br trigonal bipyramids. The Br(1)-Br(2) bond length is 2.11 Å. In the second Br site, Br(2) is bonded to three equivalent Mo(1), one Ga(1), and one Br(1) atom to form distorted BrGaMo3Br trigonal bipyramids that share corners with six equivalent Br(2)GaMo3Br trigonal bipyramids,  a cornercorner with one Mo(1)Br4 trigonal pyramid, corners with three equivalent Ga(1)Br4 trigonal pyramids, and edges with three equivalent Br(1)Ga3MoBr trigonal bipyramids.