data_Mo2BrCl
_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   148.91
_cell_angle_beta   118.14
_cell_angle_gamma   70.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2BrCl
_chemical_formula_sum   'Mo2 Br1 Cl1'
_cell_volume   71.95
_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  Mo2  1  0.0  0.79  0.31  1.0
  Mo  Mo3  1  0.46  0.0  0.12  1.0
  Br  Br0  1  0.0  0.0  0.43  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Mo2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   61.86
_cell_angle_beta   74.45
_cell_angle_gamma   74.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2BrCl
_chemical_formula_sum   'Mo2 Br1 Cl1'
_cell_volume   71.95
_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  0.0  0.54  0.12  1.0
  Mo  Mo1  1  0.79  0.0  0.52  1.0
  Br  Br2  1  0.0  0.0  0.43  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Mo Mo Br Cl
Mo Mo Br Cl 0 2 o + o 0 1 - + o 0 3 o + o 1 1 o + + 1 3 o o o 1 2 + o o 2 3 o o o 
Mo2BrCl crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to one Br(1) and two equivalent Cl(1) atoms. The Mo(1)-Br(1) bond length is 0.67 Å. There is one shorter (2.85 Å) and one longer (3.00 Å) Mo(1)-Cl(1) bond length. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Br(1) and one Cl(1) atom. The Mo(2)-Br(1) bond length is 2.62 Å. The Mo(2)-Cl(1) bond length is 2.24 Å. Br(1) is bonded in a single-bond geometry to one Mo(1), one Mo(2), and one Cl(1) atom. The Br(1)-Cl(1) bond length is 2.31 Å. Cl(1) is bonded in a 4-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Br(1) atom.