data_AlBiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlBiMo2
_chemical_formula_sum   'Al1 Bi1 Mo2'
_cell_volume   71.12
_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
  Bi  Bi1  1  0.29  0.29  0.29  1.0
  Mo  Mo2  1  0.93  0.93  0.93  1.0
  Mo  Mo3  1  0.64  0.64  0.64  1.0

data_AlBiMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlBiMo2
_chemical_formula_sum   'Al3 Bi3 Mo6'
_cell_volume   213.35
_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
  Bi  Bi1  3  0.0  0.0  0.71  1.0
  Mo  Mo2  3  0.0  0.0  0.07  1.0
  Mo  Mo3  3  0.0  0.0  0.36  1.0

Al Bi Mo Mo
Mo2AlBi crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to four equivalent Mo(2), one Al(1), and three equivalent Bi(1) atoms. There are three shorter (2.73 Å) and one longer (3.28 Å) Mo(1)-Mo(2) bond length. The Mo(1)-Al(1) bond length is 0.77 Å. All Mo(1)-Bi(1) bond lengths are 2.70 Å. In the second Mo site, Mo(2) is bonded in a distorted hexagonal planar geometry to four equivalent Mo(1), three equivalent Al(1), and three equivalent Bi(1) atoms. All Mo(2)-Al(1) bond lengths are 2.70 Å. All Mo(2)-Bi(1) bond lengths are 2.70 Å. Al(1) is bonded in a single-bond geometry to one Mo(1), three equivalent Mo(2), and four equivalent Bi(1) atoms. There are three shorter (2.73 Å) and one longer (3.28 Å) Al(1)-Bi(1) bond length. Bi(1) is bonded in a distorted q6 geometry to three equivalent Mo(1), three equivalent Mo(2), and four equivalent Al(1) atoms.