data_FeMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.15
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   91.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo2Br
_chemical_formula_sum   'Fe1 Mo2 Br1'
_cell_volume   72.83
_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
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.66  0.57  0.21  1.0
  Mo  Mo3  1  0.51  0.57  0.81  1.0
  Br  Br0  1  0.59  0.0  0.51  1.0

data_FeMo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.3
_cell_length_c   7.02
_cell_angle_alpha   91.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo2Br
_chemical_formula_sum   'Fe1 Mo2 Br1'
_cell_volume   72.83
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.43  0.34  0.79  1.0
  Mo  Mo2  1  0.43  0.49  0.19  1.0
  Br  Br3  1  0.0  0.41  0.49  1.0

Fe Mo Mo Br
Fe Mo Mo Br 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 1 3 o o o 1 3 o + o 1 2 o o - 2 3 o o o 2 3 o + o 
Mo2FeBr crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) and two equivalent Br(1) atoms. There are a spread of Mo(1)-Fe(1) bond distances ranging from 2.29-3.17 Å. There is one shorter (2.50 Å) and one longer (2.78 Å) Mo(1)-Br(1) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to four equivalent Fe(1) and two equivalent Br(1) atoms. There are a spread of Mo(2)-Fe(1) bond distances ranging from 2.49-2.83 Å. There is one shorter (2.50 Å) and one longer (2.78 Å) Mo(2)-Br(1) bond length. Fe(1) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Mo(2) atoms. Br(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms.