data_Fe2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   136.26
_cell_angle_beta   136.26
_cell_angle_gamma   63.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2MoBr
_chemical_formula_sum   'Fe2 Mo1 Br1'
_cell_volume   60.17
_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  0.88  0.0  0.14  1.0
  Fe  Fe2  1  0.0  0.88  0.14  1.0
  Mo  Mo3  1  0.0  0.0  0.28  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Fe2MoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   121.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2MoBr
_chemical_formula_sum   'Fe4 Mo2 Br2'
_cell_volume   120.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.3  0.44  0.74  1.0
  Mo  Mo1  2  0.22  0.5  0.72  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Fe Fe Mo Br
Fe Fe Mo Br 0 2 + o o 0 3 + o o 1 2 o + o 1 3 o + o 2 3 o o o 
MoFe2Br is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MoFe2Br clusters. Mo(1) is bonded in an L-shaped geometry to two equivalent Fe(1) atoms. Both Mo(1)-Fe(1) bond lengths are 0.50 Å. Fe(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Br(1) atom. The Fe(1)-Br(1) bond length is 1.23 Å. Br(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1) atoms.