data_MoBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   153.78
_cell_angle_beta   137.39
_cell_angle_gamma   50.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBr2Cl
_chemical_formula_sum   'Mo1 Br2 Cl1'
_cell_volume   106.66
_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  Mo3  1  0.0  0.58  0.18  1.0
  Br  Br0  1  0.0  0.0  0.65  1.0
  Br  Br1  1  0.61  0.0  0.14  1.0
  Cl  Cl2  1  0.0  0.0  0.69  1.0

data_MoBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.16
_cell_length_c   7.1
_cell_angle_alpha   111.3
_cell_angle_beta   103.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBr2Cl
_chemical_formula_sum   'Mo1 Br2 Cl1'
_cell_volume   106.66
_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  0.42  0.6  0.6  1.0
  Br  Br1  1  0.0  0.14  0.53  1.0
  Br  Br2  1  0.0  0.65  0.65  1.0
  Cl  Cl3  1  0.0  0.69  0.69  1.0

Mo Br Br Cl
Mo Br Br Cl 0 3 o + o 0 3 o o - 0 1 o + o 0 1 o o - 0 2 - + o 0 2 - o - 1 3 o o o 1 2 o o + 1 2 - o o 2 3 o o - 2 3 + o o 
MoBr2Cl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MoBr2Cl cluster. Mo(1) is bonded in a distorted single-bond geometry to one Br(1) and one Br(2) atom. The Mo(1)-Br(1) bond length is 1.48 Å. The Mo(1)-Br(2) bond length is 2.55 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Mo(1) and one Cl(1) atom. The Br(1)-Cl(1) bond length is 0.29 Å. In the second Br site, Br(2) is bonded in a 1-coordinate geometry to one Mo(1) atom. Cl(1) is bonded in a single-bond geometry to one Br(1) atom.