data_Ba2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   7.52
_cell_angle_alpha   150.25
_cell_angle_beta   136.07
_cell_angle_gamma   53.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MoBr
_chemical_formula_sum   'Ba2 Mo1 Br1'
_cell_volume   145.52
_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
  Ba  Ba0  1  0.0  0.0  0.16  1.0
  Ba  Ba1  1  0.93  0.0  0.68  1.0
  Mo  Mo3  1  0.0  0.81  0.32  1.0
  Br  Br2  1  0.0  0.0  0.65  1.0

data_Ba2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   5.62
_cell_length_c   7.52
_cell_angle_alpha   111.96
_cell_angle_beta   104.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MoBr
_chemical_formula_sum   'Ba2 Mo1 Br1'
_cell_volume   145.52
_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
  Ba  Ba0  1  0.25  0.32  0.25  1.0
  Ba  Ba1  1  0.84  0.84  0.84  1.0
  Mo  Mo2  1  0.68  0.5  0.5  1.0
  Br  Br3  1  0.35  0.35  0.35  1.0

Ba Ba Mo Br
Ba Ba Mo Br 0 2 o - o 1 3 + o o 2 3 o + o 
Ba2MoBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba2MoBr cluster. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Mo(1) atom. The Ba(1)-Mo(1) bond length is 2.51 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Br(1) atom. The Ba(2)-Br(1) bond length is 0.73 Å. Mo(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Br(1) atom. The Mo(1)-Br(1) bond length is 1.46 Å. Br(1) is bonded in a distorted single-bond geometry to one Ba(2) and one Mo(1) atom.