data_CrMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   132.12
_cell_angle_beta   132.12
_cell_angle_gamma   70.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoBr2
_chemical_formula_sum   'Cr1 Mo1 Br2'
_cell_volume   69.22
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.05  0.0  0.07  1.0
  Br  Br0  1  0.0  0.0  0.13  1.0
  Br  Br1  1  0.0  0.05  0.07  1.0

data_CrMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.04
_cell_angle_alpha   113.94
_cell_angle_beta   113.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoBr2
_chemical_formula_sum   'Cr1 Mo1 Br2'
_cell_volume   69.22
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.07  0.02  0.02  1.0
  Br  Br2  1  0.02  0.07  0.02  1.0
  Br  Br3  1  0.13  0.13  0.13  1.0

Cr Mo Br Br
Cr Mo Br Br 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
MoCrBr2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MoCrBr2 cluster. Mo(1) is bonded in a 3-coordinate geometry to one Cr(1), one Br(1), and one Br(2) atom. The Mo(1)-Cr(1) bond length is 0.25 Å. The Mo(1)-Br(1) bond length is 0.52 Å. The Mo(1)-Br(2) bond length is 0.27 Å. Cr(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Br(2) atom. The Cr(1)-Br(2) bond length is 0.25 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Mo(1) atom. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Mo(1) and one Cr(1) atom.