data_CaGe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   8.25
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe2O5
_chemical_formula_sum   'Ca4 Ge8 O20'
_cell_volume   337.87
_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
  Ca  Ca0  1  0.23  0.37  0.0  1.0
  Ca  Ca1  1  0.92  0.88  0.0  1.0
  Ca  Ca2  1  0.65  0.76  0.0  1.0
  Ca  Ca3  1  0.5  0.5  0.0  1.0
  Ge  Ge4  1  0.0  0.13  0.32  1.0
  Ge  Ge5  1  0.58  0.0  0.4  1.0
  Ge  Ge6  1  0.0  0.13  0.4  1.0
  Ge  Ge7  1  0.58  0.0  0.32  1.0
  Ge  Ge8  1  0.77  0.22  0.86  1.0
  Ge  Ge9  1  0.39  0.03  0.86  1.0
  Ge  Ge10  1  0.35  0.9  0.86  1.0
  Ge  Ge11  1  0.81  0.35  0.86  1.0
  O  O12  1  0.8  0.42  0.26  1.0
  O  O13  1  0.35  0.83  0.26  1.0
  O  O14  1  0.38  0.71  0.47  1.0
  O  O15  1  0.77  0.54  0.47  1.0
  O  O16  1  0.35  0.83  0.47  1.0
  O  O17  1  0.8  0.42  0.47  1.0
  O  O18  1  0.77  0.54  0.26  1.0
  O  O19  1  0.38  0.71  0.26  1.0
  O  O20  1  0.0  0.0  0.06  1.0
  O  O21  1  0.99  0.65  0.0  1.0
  O  O22  1  0.17  0.6  0.0  1.0
  O  O23  1  0.41  0.47  0.0  1.0
  O  O24  1  0.74  0.78  0.0  1.0
  O  O25  1  0.48  0.63  0.86  1.0
  O  O26  1  0.67  0.62  0.86  1.0
  O  O27  1  0.06  0.49  0.86  1.0
  O  O28  1  0.1  0.76  0.86  1.0
  O  O29  1  0.58  0.13  0.66  1.0
  O  O30  1  0.0  0.0  0.66  1.0
  O  O31  1  0.58  0.13  0.06  1.0

data_CaGe2O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.72
_cell_length_b   7.16
_cell_length_c   8.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe2O5
_chemical_formula_sum   'Ca4 Ge8 O20'
_cell_volume   337.87
_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
  Ca  Ca0  1  0.0  0.65  0.76  1.0
  Ca  Ca1  1  0.0  0.5  0.5  1.0
  Ca  Ca2  1  0.0  0.23  0.37  1.0
  Ca  Ca3  1  0.0  0.92  0.88  1.0
  Ge  Ge4  1  0.32  -0.0  0.13  1.0
  Ge  Ge5  1  0.32  0.58  0.0  1.0
  Ge  Ge6  1  0.4  -0.0  0.13  1.0
  Ge  Ge7  1  0.4  0.58  0.0  1.0
  Ge  Ge8  1  0.86  0.35  0.9  1.0
  Ge  Ge9  1  0.86  0.39  0.03  1.0
  Ge  Ge10  1  0.86  0.77  0.22  1.0
  Ge  Ge11  1  0.86  0.81  0.35  1.0
  O  O12  1  0.0  0.17  0.6  1.0
  O  O13  1  0.0  0.74  0.78  1.0
  O  O14  1  0.0  0.99  0.65  1.0
  O  O15  1  0.0  0.41  0.47  1.0
  O  O16  1  0.06  0.0  0.0  1.0
  O  O17  1  0.06  0.58  0.13  1.0
  O  O18  1  0.26  0.35  0.83  1.0
  O  O19  1  0.26  0.38  0.71  1.0
  O  O20  1  0.26  0.77  0.54  1.0
  O  O21  1  0.26  0.8  0.42  1.0
  O  O22  1  0.47  0.35  0.83  1.0
  O  O23  1  0.47  0.38  0.71  1.0
  O  O24  1  0.47  0.77  0.54  1.0
  O  O25  1  0.47  0.8  0.42  1.0
  O  O26  1  0.66  0.0  0.0  1.0
  O  O27  1  0.66  0.58  0.13  1.0
  O  O28  1  0.86  0.06  0.49  1.0
  O  O29  1  0.86  0.1  0.76  1.0
  O  O30  1  0.86  0.48  0.63  1.0
  O  O31  1  0.86  0.67  0.62  1.0

Ca Ca Ca Ca Ge Ge Ge Ge Ge Ge Ge Ge O O O O O O O O O O O O O O O O O O O O
Ca Ca Ca Ca Ge Ge Ge Ge Ge Ge Ge Ge O O O O O O O O O O O O O O O O O O O O 0 27 o o - 0 23 o o o 1 20 + + o 1 30 + + - 2 24 o o o 2 26 o o - 3 23 o o o 3 25 o o - 4 6 o o o 4 30 o o o 5 7 o o o 5 29 o o o 5 31 o o o 6 30 o o o 7 29 o o o 7 31 o o o 8 11 o o o 8 29 o o o 8 31 o o + 9 10 o - o 9 29 o o o 9 31 o o + 12 18 o o o 12 17 o o o 13 19 o o o 13 16 o o o 14 16 o o o 14 19 o o o 15 17 o o o 15 18 o o o 20 30 o o - 21 27 + o - 21 22 + o o 21 28 + o - 22 27 o o - 22 28 o o - 23 25 o o - 24 26 o o - 25 26 o o o 
CaGe2O5 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one O(11), one O(12), and one O(16) atom. The Ca(1)-O(11) bond length is 1.94 Å. The Ca(1)-O(12) bond length is 1.53 Å. The Ca(1)-O(16) bond length is 1.78 Å. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one O(10), one O(13), one O(17), one O(19), and one O(9) atom. The Ca(2)-O(10) bond length is 1.94 Å. The Ca(2)-O(13) bond length is 1.53 Å. The Ca(2)-O(17) bond length is 1.78 Å. The Ca(2)-O(19) bond length is 2.24 Å. The Ca(2)-O(9) bond length is 1.18 Å. In the third Ca site, Ca(3) is bonded in a 1-coordinate geometry to one Ge(7), one O(13), one O(15), one O(7), and one O(8) atom. The Ca(3)-Ge(7) bond length is 2.64 Å. The Ca(3)-O(13) bond length is 0.67 Å. The Ca(3)-O(15) bond length is 1.39 Å. The Ca(3)-O(7) bond length is 2.43 Å. The Ca(3)-O(8) bond length is 2.47 Å. In the fourth Ca site, Ca(4) is bonded in a 1-coordinate geometry to one Ge(8), one O(12), one O(14), one O(7), and one O(8) atom. The Ca(4)-Ge(8) bond length is 2.64 Å. The Ca(4)-O(12) bond length is 0.67 Å. The Ca(4)-O(14) bond length is 1.39 Å. The Ca(4)-O(7) bond length is 2.47 Å. The Ca(4)-O(8) bond length is 2.43 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted bent 150 degrees geometry to one Ge(3) and one O(9) atom. The Ge(1)-Ge(3) bond length is 0.48 Å. The Ge(1)-O(9) bond length is 1.81 Å. In the second Ge site, Ge(2) is bonded in a distorted T-shaped geometry to one Ge(4), one O(18), and one O(5) atom. The Ge(2)-Ge(4) bond length is 0.48 Å. The Ge(2)-O(18) bond length is 1.81 Å. The Ge(2)-O(5) bond length is 2.15 Å. In the third Ge site, Ge(3) is bonded in a bent 150 degrees geometry to one Ge(1) and one O(19) atom. The Ge(3)-O(19) bond length is 1.81 Å. In the fourth Ge site, Ge(4) is bonded in a 3-coordinate geometry to one Ge(2), one O(2), and one O(20) atom. The Ge(4)-O(2) bond length is 2.15 Å. The Ge(4)-O(20) bond length is 1.81 Å. In the fifth Ge site, Ge(5) is bonded in a 3-coordinate geometry to one Ge(8), one O(18), and one O(20) atom. The Ge(5)-Ge(8) bond length is 1.08 Å. The Ge(5)-O(18) bond length is 1.96 Å. The Ge(5)-O(20) bond length is 1.96 Å. In the sixth Ge site, Ge(6) is bonded in a 3-coordinate geometry to one Ge(7), one O(18), and one O(20) atom. The Ge(6)-Ge(7) bond length is 1.08 Å. The Ge(6)-O(18) bond length is 1.96 Å. The Ge(6)-O(20) bond length is 1.96 Å. In the seventh Ge site, Ge(7) is bonded in a 6-coordinate geometry to one Ca(3), one Ge(6), one O(14), one O(17), one O(2), and one O(5) atom. The Ge(7)-O(14) bond length is 2.42 Å. The Ge(7)-O(17) bond length is 2.15 Å. The Ge(7)-O(2) bond length is 2.33 Å. The Ge(7)-O(5) bond length is 2.33 Å. In the eighth Ge site, Ge(8) is bonded in a 6-coordinate geometry to one Ca(4), one Ge(5), one O(1), one O(15), one O(16), and one O(6) atom. The Ge(8)-O(1) bond length is 2.33 Å. The Ge(8)-O(15) bond length is 2.42 Å. The Ge(8)-O(16) bond length is 2.15 Å. The Ge(8)-O(6) bond length is 2.33 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ge(8), one O(6), and one O(7) atom. The O(1)-O(6) bond length is 1.21 Å. The O(1)-O(7) bond length is 1.06 Å. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ge(4), one Ge(7), one O(5), and one O(8) atom. The O(2)-O(5) bond length is 1.21 Å. The O(2)-O(8) bond length is 1.06 Å. In the third O site, O(3) is bonded in an L-shaped geometry to one O(5) and one O(8) atom. The O(3)-O(5) bond length is 1.06 Å. The O(3)-O(8) bond length is 1.21 Å. In the fourth O site, O(4) is bonded in an L-shaped geometry to one O(6) and one O(7) atom. The O(4)-O(6) bond length is 1.06 Å. The O(4)-O(7) bond length is 1.21 Å. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Ge(2), one Ge(7), one O(2), and one O(3) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Ge(8), one O(1), and one O(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one O(1), and one O(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one O(2), and one O(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ca(2) and one Ge(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(2), one O(11), one O(16), and one O(17) atom. The O(10)-O(11) bond length is 1.35 Å. The O(10)-O(16) bond length is 1.63 Å. The O(10)-O(17) bond length is 1.41 Å. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one O(10), one O(16), and one O(17) atom. The O(11)-O(16) bond length is 1.41 Å. The O(11)-O(17) bond length is 1.63 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ca(1) and one Ca(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ca(2) and one Ca(3) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one Ca(4) and one Ge(7) atom. In the fifteenth O site, O(15) is bonded in a 1-coordinate geometry to one Ca(3) and one Ge(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(1), one Ge(8), one O(10), and one O(11) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ca(2), one Ge(7), one O(10), and one O(11) atom. In the eighteenth O site, O(18) is bonded in a trigonal non-coplanar geometry to one Ge(2), one Ge(5), and one Ge(6) atom. In the nineteenth O site, O(19) is bonded in a distorted linear geometry to one Ca(2) and one Ge(3) atom. In the twentieth O site, O(20) is bonded in a trigonal non-coplanar geometry to one Ge(4), one Ge(5), and one Ge(6) atom.