data_BaGeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   98.09
_cell_angle_beta   98.09
_cell_angle_gamma   98.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGeF6
_chemical_formula_sum   'Ba1 Ge1 F6'
_cell_volume   104.54
_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  0.5  1.0
  Ge  Ge7  1  0.0  0.0  0.0  1.0
  F  F1  1  0.0  0.7  0.57  1.0
  F  F2  1  0.34  0.35  0.42  1.0
  F  F3  1  0.66  0.35  0.42  1.0
  F  F4  1  0.34  0.65  0.57  1.0
  F  F5  1  0.66  0.65  0.57  1.0
  F  F6  1  0.0  0.3  0.42  1.0

data_BaGeF6
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   98.09
_cell_angle_beta   98.09
_cell_angle_gamma   98.09
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaGeF6
_chemical_formula_sum   'Ba1 Ge1 F6'
_cell_volume   104.54
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.5  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  F  F2  2  0.0  0.3  0.43  1.0
  F  F3  2  0.34  0.35  0.42  1.0
  F  F4  2  0.34  0.65  0.58  1.0

Ba Ge F F F F F F
Ba Ge F F F F F F 0 7 o o o 0 2 o - o 0 1 o o + 0 1 o o o 1 6 - - - 1 7 o o o 1 2 o - - 1 3 o o o 2 6 - o o 2 5 o o o 3 7 o o o 3 5 o o o 3 4 o o o 4 6 o o o 4 7 + o o 5 6 o o o 
BaGeF6 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a linear geometry to two equivalent Ge(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There is one shorter (2.37 Å) and one longer (2.40 Å) Ba(1)-Ge(1) bond length. The Ba(1)-F(1) bond length is 1.51 Å. The Ba(1)-F(2) bond length is 2.27 Å. The Ba(1)-F(3) bond length is 2.52 Å. The Ba(1)-F(4) bond length is 2.52 Å. The Ba(1)-F(5) bond length is 2.27 Å. The Ba(1)-F(6) bond length is 1.51 Å. Ge(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(1), one F(1), and one F(6) atom. The Ge(1)-F(1) bond length is 2.30 Å. The Ge(1)-F(6) bond length is 2.28 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Ba(1), one Ge(1), one F(4), and one F(5) atom. The F(1)-F(4) bond length is 1.68 Å. The F(1)-F(5) bond length is 1.61 Å. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one F(3), one F(4), and one F(6) atom. The F(2)-F(3) bond length is 1.52 Å. The F(2)-F(4) bond length is 1.50 Å. The F(2)-F(6) bond length is 1.61 Å. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Ba(1), one F(2), one F(5), and one F(6) atom. The F(3)-F(5) bond length is 1.50 Å. The F(3)-F(6) bond length is 1.68 Å. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Ba(1), one F(1), one F(2), and one F(5) atom. The F(4)-F(5) bond length is 1.52 Å. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Ba(1), one F(1), one F(3), and one F(4) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Ba(1), one Ge(1), one F(2), and one F(3) atom.