data_BaRe2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Ge
_chemical_formula_sum   'Ba1 Re2 Ge1'
_cell_volume   85.25
_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
  Ba  Ba0  1  0.0  0.0  0.87  1.0
  Re  Re2  1  0.66  0.66  0.21  1.0
  Re  Re3  1  0.66  0.66  0.53  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0

data_BaRe2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaRe2Ge
_chemical_formula_sum   'Ba2 Re4 Ge2'
_cell_volume   170.49
_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
  Ba  Ba0  2  0.0  0.0  0.87  1.0
  Re  Re1  2  0.16  0.5  0.21  1.0
  Re  Re2  2  0.16  0.5  0.53  1.0
  Ge  Ge3  2  0.0  0.0  0.0  1.0

Ba Re Re Ge
Ba Re Re Ge 0 3 o o + 0 2 - - o 1 3 + + o 1 2 o o o 
BaRe2Ge crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to four equivalent Re(2) and one Ge(1) atom. There are a spread of Ba(1)-Re(2) bond distances ranging from 3.08-4.06 Å. The Ba(1)-Ge(1) bond length is 0.97 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 4-coordinate geometry to one Re(2) and three equivalent Ge(1) atoms. The Re(1)-Re(2) bond length is 2.48 Å. There is one shorter (2.31 Å) and two longer (2.97 Å) Re(1)-Ge(1) bond lengths. In the second Re site, Re(2) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Re(1), and four equivalent Re(2) atoms. All Re(2)-Re(2) bond lengths are 3.32 Å. Ge(1) is bonded in a single-bond geometry to one Ba(1) and three equivalent Re(1) atoms.