data_FeGe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.87
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGe2Br
_chemical_formula_sum   'Fe1 Ge2 Br1'
_cell_volume   76.0
_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
  Ge  Ge2  1  0.0  0.44  0.53  1.0
  Ge  Ge3  1  0.54  0.0  0.53  1.0
  Br  Br0  1  0.54  0.44  0.0  1.0

data_FeGe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.87
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGe2Br
_chemical_formula_sum   'Fe1 Ge2 Br1'
_cell_volume   76.0
_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
  Ge  Ge1  1  0.0  0.44  0.53  1.0
  Ge  Ge2  1  0.54  0.0  0.53  1.0
  Br  Br3  1  0.54  0.44  0.0  1.0

Fe Ge Ge Br
FeGe2Br crystallizes in the triclinic P1 space group. Fe(1) is bonded in a 2-coordinate geometry to four equivalent Ge(2) and four equivalent Br(1) atoms. There are a spread of Fe(1)-Ge(2) bond distances ranging from 2.77-3.15 Å. There are a spread of Fe(1)-Br(1) bond distances ranging from 2.56-3.21 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to two equivalent Ge(2) and three equivalent Br(1) atoms. There is one shorter (2.56 Å) and one longer (2.71 Å) Ge(1)-Ge(2) bond length. There are a spread of Ge(1)-Br(1) bond distances ranging from 2.77-3.03 Å. In the second Ge site, Ge(2) is bonded in a 6-coordinate geometry to four equivalent Fe(1) and two equivalent Ge(1) atoms. Br(1) is bonded in a 7-coordinate geometry to four equivalent Fe(1) and three equivalent Ge(1) atoms.