data_Mo5As
_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   Mo5As
_chemical_formula_sum   'Mo5 As1'
_cell_volume   99.89
_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  Mo1  1  0.52  0.52  0.52  1.0
  Mo  Mo2  1  0.61  0.61  0.76  1.0
  Mo  Mo3  1  0.76  0.61  0.61  1.0
  Mo  Mo4  1  0.61  0.76  0.61  1.0
  Mo  Mo5  1  0.76  0.76  0.76  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Mo5As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mo5As
_chemical_formula_sum   'Mo15 As3'
_cell_volume   299.68
_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  9  0.05  0.1  0.34  1.0
  Mo  Mo1  3  0.0  0.0  0.24  1.0
  Mo  Mo2  3  0.0  0.0  0.48  1.0
  As  As3  3  0.0  0.0  0.0  1.0

Mo Mo Mo Mo Mo As
Mo Mo Mo Mo Mo As 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + + o 1 5 + o + 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 + o + 2 5 o + + 3 4 o o o 3 5 + + o 3 5 + o + 3 5 o + + 4 5 + + + 4 5 + + o 4 5 o + + 4 5 + o + 
Mo5As crystallizes in the trigonal R3m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to three equivalent Mo(2) and three equivalent Mo(3) atoms. All Mo(1)-Mo(2) bond lengths are 1.77 Å. All Mo(1)-Mo(3) bond lengths are 3.27 Å. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and two equivalent As(1) atoms. The Mo(2)-Mo(3) bond length is 1.33 Å. Both Mo(2)-Mo(2) bond lengths are 0.77 Å. Both Mo(2)-As(1) bond lengths are 2.81 Å. In the third Mo site, Mo(3) is bonded in a 3-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), and one As(1) atom. The Mo(3)-As(1) bond length is 3.10 Å. As(1) is bonded in a 7-coordinate geometry to one Mo(3) and six equivalent Mo(2) atoms.