data_MoAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAu3
_chemical_formula_sum   'Mo1 Au3'
_cell_volume   71.07
_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
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.52  0.0  0.4  1.0
  Au  Au1  1  0.52  0.52  0.0  1.0
  Au  Au2  1  0.0  0.52  0.4  1.0

data_MoAu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoAu3
_chemical_formula_sum   'Mo2 Au6'
_cell_volume   142.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mo  Mo0  2  0.0  0.0  0.0  1.0
  Au  Au1  4  0.26  0.26  0.4  1.0
  Au  Au2  2  0.02  0.5  -0.0  1.0

Mo Au Au Au
Mo Au Au Au 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 0 o o + 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 1 1 o o + 2 3 o o - 2 3 o o o 2 3 + o - 2 3 + o o 2 2 o o + 3 3 o o + 
MoAu3 is Titanium Disilicide-like structured and crystallizes in the monoclinic Cm space group. Mo(1) is bonded in a 10-coordinate geometry to two equivalent Mo(1) and eight equivalent Au(1) atoms. Both Mo(1)-Mo(1) bond lengths are 2.80 Å. There are a spread of Mo(1)-Au(1) bond distances ranging from 2.67-3.11 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 10-coordinate geometry to four equivalent Mo(1), two equivalent Au(1), and four equivalent Au(2) atoms. Both Au(1)-Au(1) bond lengths are 2.80 Å. There are a spread of Au(1)-Au(2) bond distances ranging from 2.67-3.11 Å. In the second Au site, Au(2) is bonded in a 10-coordinate geometry to two equivalent Au(2) and eight equivalent Au(1) atoms. Both Au(2)-Au(2) bond lengths are 2.80 Å.