data_Ba3GeO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77
_cell_length_b   10.89
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3GeO
_chemical_formula_sum   'Ba12 Ge4 O4'
_cell_volume   643.7
_cell_formula_units_Z   4
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  0.03  0.72  0.4  1.0
  Ba  Ba1  1  0.61  0.17  0.6  1.0
  Ba  Ba2  1  0.15  0.72  0.01  1.0
  Ba  Ba3  1  0.73  0.17  0.21  1.0
  Ba  Ba4  1  0.63  1.0  0.21  1.0
  Ba  Ba5  1  0.25  0.89  0.01  1.0
  Ba  Ba6  1  0.52  0.45  0.6  1.0
  Ba  Ba7  1  0.13  0.44  0.4  1.0
  Ba  Ba8  1  0.13  0.89  0.4  1.0
  Ba  Ba9  1  0.52  1.0  0.6  1.0
  Ba  Ba10  1  0.25  0.44  0.01  1.0
  Ba  Ba11  1  0.63  0.45  0.21  1.0
  Ge  Ge12  1  0.19  0.17  0.51  1.0
  Ge  Ge13  1  0.46  0.72  0.7  1.0
  Ge  Ge14  1  0.31  0.17  0.91  1.0
  Ge  Ge15  1  0.57  0.72  0.1  1.0
  O  O16  1  0.0  0.45  0.0  1.0
  O  O17  1  0.88  0.45  0.81  1.0
  O  O18  1  0.88  0.0  0.81  1.0
  O  O19  1  0.0  0.0  0.0  1.0

data_Ba3GeO
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.61
_cell_length_b   7.77
_cell_length_c   10.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3GeO
_chemical_formula_sum   'Ba12 Ge4 O4'
_cell_volume   643.7
_cell_formula_units_Z   4
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  0.01  0.15  0.72  1.0
  Ba  Ba1  1  0.01  0.25  0.44  1.0
  Ba  Ba2  1  0.01  0.25  0.89  1.0
  Ba  Ba3  1  0.21  0.73  0.17  1.0
  Ba  Ba4  1  0.21  0.63  0.45  1.0
  Ba  Ba5  1  0.21  0.63  1.0  1.0
  Ba  Ba6  1  0.4  0.13  0.44  1.0
  Ba  Ba7  1  0.4  0.13  0.89  1.0
  Ba  Ba8  1  0.4  0.03  0.72  1.0
  Ba  Ba9  1  0.6  0.52  0.45  1.0
  Ba  Ba10  1  0.6  0.52  1.0  1.0
  Ba  Ba11  1  0.6  0.61  0.17  1.0
  Ge  Ge12  1  0.1  0.57  0.72  1.0
  Ge  Ge13  1  0.51  0.19  0.17  1.0
  Ge  Ge14  1  0.7  0.46  0.72  1.0
  Ge  Ge15  1  0.91  0.31  0.17  1.0
  O  O16  1  0.0  0.0  0.0  1.0
  O  O17  1  0.0  0.0  0.45  1.0
  O  O18  1  0.81  0.88  0.0  1.0
  O  O19  1  0.81  0.88  0.45  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ge Ge Ge Ge O O O O
Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ge Ge Ge Ge O O O O 0 8 o o o 0 7 o o o 1 9 o - o 1 6 o o o 1 12 o o o 1 14 o o o 2 5 o o o 2 13 o o - 2 15 o o o 3 4 o - o 3 11 o o o 4 15 o o o 5 19 o + o 5 13 o o - 5 14 o + - 5 15 o o o 6 7 o o o 6 13 o o o 6 17 o o o 6 11 o o o 7 16 o o o 7 17 - o o 7 12 o o o 7 10 o o o 8 12 o + o 9 12 o + o 9 13 o o o 9 14 o + o 10 16 o o o 10 11 o o o 10 14 o o - 11 15 o o o 11 16 + o o 11 17 o o - 12 18 - o o 12 14 o o o 13 15 o o + 14 19 o o + 16 17 - o - 18 19 + o + 
Ba3GeO crystallizes in the triclinic P1 space group. There are twelve inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Ba(3) and one Ba(9) atom. The Ba(1)-Ba(3) bond length is 3.12 Å. The Ba(1)-Ba(9) bond length is 2.00 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Ba(10), one Ba(4), one Ba(7), one Ge(1), one Ge(3), and one O(3) atom. The Ba(2)-Ba(10) bond length is 2.00 Å. The Ba(2)-Ba(4) bond length is 3.12 Å. The Ba(2)-Ba(7) bond length is 3.13 Å. The Ba(2)-Ge(1) bond length is 3.34 Å. The Ba(2)-Ge(3) bond length is 3.33 Å. The Ba(2)-O(3) bond length is 3.20 Å. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(11), one Ba(6), one Ge(2), one Ge(4), one O(1), and one O(4) atom. The Ba(3)-Ba(11) bond length is 3.13 Å. The Ba(3)-Ba(6) bond length is 2.00 Å. The Ba(3)-Ge(2) bond length is 3.33 Å. The Ba(3)-Ge(4) bond length is 3.34 Å. The Ba(3)-O(1) bond length is 3.24 Å. The Ba(3)-O(4) bond length is 3.24 Å. In the fourth Ba site, Ba(4) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(5), and one O(4) atom. The Ba(4)-Ba(5) bond length is 2.00 Å. The Ba(4)-O(4) bond length is 3.20 Å. In the fifth Ba site, Ba(5) is bonded in a 3-coordinate geometry to one Ba(4), one Ge(4), and one O(4) atom. The Ba(5)-Ge(4) bond length is 3.14 Å. The Ba(5)-O(4) bond length is 3.25 Å. In the sixth Ba site, Ba(6) is bonded in a distorted single-bond geometry to one Ba(3), one Ge(3), one Ge(4), and one O(4) atom. The Ba(6)-Ge(3) bond length is 3.14 Å. The Ba(6)-Ge(4) bond length is 3.21 Å. The Ba(6)-O(4) bond length is 2.25 Å. In the seventh Ba site, Ba(7) is bonded in a distorted L-shaped geometry to one Ba(2), one Ge(2), and one O(2) atom. The Ba(7)-Ge(2) bond length is 3.14 Å. The Ba(7)-O(2) bond length is 3.25 Å. In the eighth Ba site, Ba(8) is bonded in a distorted water-like geometry to one Ge(1) and one O(1) atom. The Ba(8)-Ge(1) bond length is 3.14 Å. The Ba(8)-O(1) bond length is 3.23 Å. In the ninth Ba site, Ba(9) is bonded in a 3-coordinate geometry to one Ba(1), one Ge(1), and one O(4) atom. The Ba(9)-Ge(1) bond length is 3.14 Å. The Ba(9)-O(4) bond length is 3.44 Å. In the tenth Ba site, Ba(10) is bonded in a 5-coordinate geometry to one Ba(2), one Ge(1), one Ge(2), one Ge(3), and one O(3) atom. The Ba(10)-Ge(1) bond length is 3.21 Å. The Ba(10)-Ge(2) bond length is 3.14 Å. The Ba(10)-Ge(3) bond length is 3.40 Å. The Ba(10)-O(3) bond length is 3.25 Å. In the eleventh Ba site, Ba(11) is bonded in a single-bond geometry to one Ba(3), one Ge(3), and one O(1) atom. The Ba(11)-Ge(3) bond length is 3.14 Å. The Ba(11)-O(1) bond length is 1.93 Å. In the twelfth Ba site, Ba(12) is bonded in a distorted L-shaped geometry to one Ge(4) and one O(1) atom. The Ba(12)-Ge(4) bond length is 3.14 Å. The Ba(12)-O(1) bond length is 3.25 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to one Ba(10), one Ba(2), one Ba(8), and one Ba(9) atom. In the second Ge site, Ge(2) is bonded in a 2-coordinate geometry to one Ba(10), one Ba(3), and one Ba(7) atom. In the third Ge site, Ge(3) is bonded in a 4-coordinate geometry to one Ba(10), one Ba(11), one Ba(2), and one Ba(6) atom. In the fourth Ge site, Ge(4) is bonded in a 4-coordinate geometry to one Ba(12), one Ba(3), one Ba(5), and one Ba(6) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(11), one Ba(12), one Ba(3), one Ba(8), and one O(2) atom. The O(1)-O(2) bond length is 1.74 Å. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(7) and one O(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(10), one Ba(2), and one O(4) atom. The O(3)-O(4) bond length is 1.74 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), one Ba(5), one Ba(6), one Ba(9), and one O(3) atom.