data_MoAu3Se
_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   MoAu3Se
_chemical_formula_sum   'Mo1 Au3 Se1'
_cell_volume   122.6
_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  Mo0  1  0.48  0.48  0.48  1.0
  Au  Au1  1  0.0  0.48  0.0  1.0
  Au  Au2  1  0.0  0.0  0.48  1.0
  Au  Au3  1  0.48  0.0  0.0  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_MoAu3Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MoAu3Se
_chemical_formula_sum   'Mo3 Au9 Se3'
_cell_volume   367.81
_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
  Mo  Mo0  3  0.0  0.0  0.48  1.0
  Au  Au1  9  0.17  0.34  0.83  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0

Mo Au Au Au Se
Mo Au Au Au Se 0 4 o o o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 4 o o o 1 4 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 + o o 
MoAu3Se is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mo(1) is bonded to twelve equivalent Au(1) atoms to form distorted MoAu12 cuboctahedra that share corners with twelve equivalent Mo(1)Au12 cuboctahedra, faces with six equivalent Mo(1)Au12 cuboctahedra, and faces with eight equivalent Se(1)Au6 octahedra. There are a spread of Mo(1)-Au(1) bond distances ranging from 3.40-3.63 Å. Au(1) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and two equivalent Se(1) atoms. There is one shorter (2.40 Å) and one longer (2.56 Å) Au(1)-Se(1) bond length. Se(1) is bonded to six equivalent Au(1) atoms to form SeAu6 octahedra that share corners with six equivalent Se(1)Au6 octahedra and faces with eight equivalent Mo(1)Au12 cuboctahedra. The corner-sharing octahedra are not tilted.