data_AlSi4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi4Mo
_chemical_formula_sum   'Al1 Si4 Mo1'
_cell_volume   84.79
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.62  0.62  0.35  1.0
  Si  Si3  1  0.62  0.35  0.62  1.0
  Si  Si4  1  0.35  0.62  0.62  1.0
  Si  Si5  1  0.35  0.35  0.35  1.0
  Mo  Mo1  1  0.74  0.74  0.74  1.0

data_AlSi4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlSi4Mo
_chemical_formula_sum   'Al3 Si12 Mo3'
_cell_volume   254.36
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Si  Si1  9  0.18  0.09  0.47  1.0
  Si  Si2  3  0.0  0.0  0.65  1.0
  Mo  Mo3  3  0.0  0.0  0.26  1.0

Al Si Si Si Si Mo
Al Si Si Si Si Mo 0 1 - - o 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 2 - o - 0 4 - o o 0 4 o - o 0 4 o o - 0 3 o - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 1 5 o o - 2 3 o o o 2 4 o o o 2 5 o o o 2 5 o - o 3 4 o o o 3 5 o o o 3 5 - o o 4 5 o o - 4 5 o - o 4 5 - o o 
MoAlSi4 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 13-coordinate geometry to four equivalent Al(1), three equivalent Si(2), and six equivalent Si(1) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) Mo(1)-Al(1) bond length. All Mo(1)-Si(2) bond lengths are 2.92 Å. There are three shorter (2.55 Å) and three longer (2.68 Å) Mo(1)-Si(1) bond lengths. Al(1) is bonded in a 10-coordinate geometry to four equivalent Mo(1), three equivalent Si(1), and three equivalent Si(2) atoms. All Al(1)-Si(1) bond lengths are 2.66 Å. All Al(1)-Si(2) bond lengths are 2.86 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to two equivalent Mo(1), one Al(1), one Si(2), and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 2.25 Å. Both Si(1)-Si(1) bond lengths are 1.30 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Al(1), and three equivalent Si(1) atoms.