data_BiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   111.31
_cell_angle_beta   111.31
_cell_angle_gamma   105.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo2
_chemical_formula_sum   'Bi2 Mo4'
_cell_volume   122.56
_cell_formula_units_Z   2
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
  Bi  Bi0  1  0.0  0.0  0.91  1.0
  Bi  Bi1  1  0.0  0.0  0.64  1.0
  Mo  Mo2  1  0.81  0.25  0.0  1.0
  Mo  Mo3  1  0.25  0.81  0.27  1.0
  Mo  Mo4  1  0.87  0.81  0.0  1.0
  Mo  Mo5  1  0.19  0.25  0.27  1.0

data_BiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   105.85
_cell_angle_beta   111.31
_cell_angle_gamma   111.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo2
_chemical_formula_sum   'Bi2 Mo4'
_cell_volume   122.56
_cell_formula_units_Z   2
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
  Bi  Bi0  1  0.64  0.64  0.64  1.0
  Bi  Bi1  1  0.91  0.91  0.91  1.0
  Mo  Mo2  1  0.0  0.13  0.19  1.0
  Mo  Mo3  1  0.0  0.19  0.75  1.0
  Mo  Mo4  1  0.27  0.02  0.46  1.0
  Mo  Mo5  1  0.27  0.08  0.02  1.0

Bi Bi Mo Mo Mo Mo
Bi Bi Mo Mo Mo Mo 0 4 - - + 0 1 o o o 0 5 o o + 0 2 - o + 2 5 + o o 3 5 o + o 3 4 - o o 
Mo2Bi crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to two equivalent Mo(2) and one Bi(1) atom. There is one shorter (2.70 Å) and one longer (3.31 Å) Mo(1)-Mo(2) bond length. The Mo(1)-Bi(1) bond length is 1.97 Å. In the second Mo site, Mo(2) is bonded in a 8-coordinate geometry to one Mo(3), two equivalent Mo(1), two equivalent Mo(4), one Bi(1), and two equivalent Bi(2) atoms. The Mo(2)-Mo(3) bond length is 2.07 Å. There is one shorter (2.52 Å) and one longer (2.94 Å) Mo(2)-Mo(4) bond length. The Mo(2)-Bi(1) bond length is 2.68 Å. There is one shorter (2.85 Å) and one longer (3.44 Å) Mo(2)-Bi(2) bond length. In the third Mo site, Mo(3) is bonded in a distorted single-bond geometry to one Mo(2) and one Bi(1) atom. The Mo(3)-Bi(1) bond length is 1.45 Å. In the fourth Mo site, Mo(4) is bonded in a distorted single-bond geometry to two equivalent Mo(2) and one Bi(1) atom. The Mo(4)-Bi(1) bond length is 1.62 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Mo(4), and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 1.47 Å. In the second Bi site, Bi(2) is bonded in a 1-coordinate geometry to two equivalent Mo(2) and one Bi(1) atom.