data_CrMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMo2Br
_chemical_formula_sum   'Cr1 Mo2 Br1'
_cell_volume   65.47
_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  Cr1  1  0.0  0.0  0.99  1.0
  Mo  Mo2  1  0.58  0.0  0.11  1.0
  Mo  Mo3  1  0.0  0.0  0.57  1.0
  Br  Br0  1  0.58  0.0  0.18  1.0

data_CrMo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMo2Br
_chemical_formula_sum   'Cr1 Mo2 Br1'
_cell_volume   65.47
_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  0.99  1.0
  Mo  Mo1  1  0.0  0.0  0.57  1.0
  Mo  Mo2  1  0.58  0.0  0.11  1.0
  Br  Br3  1  0.58  0.0  0.18  1.0

Cr Mo Mo Br
Mo2CrBr crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to two equivalent Cr(1) and one Br(1) atom. There is one shorter (1.59 Å) and one longer (1.96 Å) Mo(1)-Cr(1) bond length. The Mo(1)-Br(1) bond length is 0.57 Å. In the second Mo site, Mo(2) is bonded in a 8-coordinate geometry to six equivalent Mo(2), one Cr(1), and one Br(1) atom. There are four shorter (2.89 Å) and two longer (3.16 Å) Mo(2)-Mo(2) bond lengths. The Mo(2)-Cr(1) bond length is 3.62 Å. The Mo(2)-Br(1) bond length is 3.57 Å. Cr(1) is bonded in a distorted water-like geometry to one Mo(2) and two equivalent Mo(1) atoms. Br(1) is bonded in a single-bond geometry to one Mo(1) and one Mo(2) atom.