data_GaSiMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSiMo4
_chemical_formula_sum   'Ga1 Si1 Mo4'
_cell_volume   100.17
_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  Ga0  1  0.84  0.84  0.84  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.77  0.77  0.61  1.0
  Mo  Mo2  1  0.77  0.61  0.77  1.0
  Mo  Mo3  1  0.61  0.77  0.77  1.0
  Mo  Mo4  1  0.61  0.61  0.61  1.0

data_GaSiMo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaSiMo4
_chemical_formula_sum   'Ga3 Si3 Mo12'
_cell_volume   300.5
_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  0.16  1.0
  Si  Si1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  9  0.11  0.05  0.29  1.0
  Mo  Mo3  3  0.0  0.0  0.39  1.0

Ga Si Mo Mo Mo Mo
Ga Si Mo Mo Mo Mo 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
Mo4GaSi crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Ga(1) atoms. All Mo(2)-Mo(1) bond lengths are 1.44 Å. All Mo(2)-Ga(1) bond lengths are 3.25 Å. In the second Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), one Ga(1), and one Si(1) atom. Both Mo(1)-Mo(1) bond lengths are 0.83 Å. The Mo(1)-Ga(1) bond length is 1.73 Å. The Mo(1)-Si(1) bond length is 2.60 Å. Ga(1) is bonded in a 7-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), and one Si(1) atom. The Ga(1)-Si(1) bond length is 2.00 Å. Si(1) is bonded in a distorted tetrahedral geometry to three equivalent Mo(1) and one Ga(1) atom.