data_Ca3GeO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   120.03
_cell_angle_beta   90.04
_cell_angle_gamma   119.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3GeO
_chemical_formula_sum   'Ca6 Ge2 O2'
_cell_volume   208.86
_cell_formula_units_Z   2
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  0.66  0.89  0.67  1.0
  Ca  Ca1  1  0.66  0.59  0.33  1.0
  Ca  Ca2  1  0.0  0.35  0.16  1.0
  Ca  Ca3  1  0.33  0.35  0.17  1.0
  Ca  Ca4  1  0.66  0.82  0.67  1.0
  Ca  Ca5  1  0.34  0.82  0.67  1.0
  Ge  Ge6  1  0.33  0.35  1.0  1.0
  Ge  Ge7  1  0.0  0.35  0.34  1.0
  O  O8  1  0.0  0.0  0.0  1.0
  O  O9  1  0.0  0.71  0.0  1.0

data_Ca3GeO
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   60.07
_cell_angle_beta   60.01
_cell_angle_gamma   60.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3GeO
_chemical_formula_sum   'Ca6 Ge2 O2'
_cell_volume   208.86
_cell_formula_units_Z   2
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  0.33  0.34  0.85  1.0
  Ca  Ca1  1  0.33  0.66  0.78  1.0
  Ca  Ca2  1  0.33  0.66  0.85  1.0
  Ca  Ca3  1  0.67  0.66  0.74  1.0
  Ca  Ca4  1  0.83  0.33  0.82  1.0
  Ca  Ca5  1  0.84  -0.0  0.81  1.0
  Ge  Ge6  1  0.0  0.33  0.64  1.0
  Ge  Ge7  1  0.66  -0.0  0.98  1.0
  O  O8  1  0.0  0.0  0.0  1.0
  O  O9  1  0.0  -0.0  0.29  1.0

Ca Ca Ca Ca Ca Ca Ge Ge O O
Ca Ca Ca Ca Ca Ca Ge Ge O O 0 4 o o o 0 1 o o o 0 5 o o o 1 3 o o o 1 4 o o o 2 7 o o o 2 8 o o o 3 6 o o - 3 8 o o o 4 5 o o o 5 7 o o o 6 8 o o + 7 8 o o o 8 9 o - o 
Ca3GeO crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ca(5) atom. The Ca(1)-Ca(5) bond length is 0.44 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one Ca(4), one Ca(5), one Ge(1), and one Ge(2) atom. The Ca(2)-Ca(4) bond length is 1.85 Å. The Ca(2)-Ca(5) bond length is 1.96 Å. The Ca(2)-Ge(1) bond length is 2.32 Å. The Ca(2)-Ge(2) bond length is 3.34 Å. In the third Ca site, Ca(3) is bonded in a 2-coordinate geometry to one Ge(2), one O(1), and one O(2) atom. The Ca(3)-Ge(2) bond length is 1.16 Å. The Ca(3)-O(1) bond length is 2.04 Å. The Ca(3)-O(2) bond length is 3.03 Å. In the fourth Ca site, Ca(4) is bonded in a distorted L-shaped geometry to one Ca(2), one Ge(1), and one O(1) atom. The Ca(4)-Ge(1) bond length is 1.16 Å. The Ca(4)-O(1) bond length is 1.95 Å. In the fifth Ca site, Ca(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), and one O(1) atom. The Ca(5)-O(1) bond length is 2.46 Å. In the sixth Ca site, Ca(6) is bonded in a distorted single-bond geometry to one Ge(2) atom. The Ca(6)-Ge(2) bond length is 2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a single-bond geometry to one Ca(2) and one Ca(4) atom. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Ca(2), one Ca(3), and one Ca(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(4), one Ca(5), and one O(2) atom. The O(1)-O(2) bond length is 1.95 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(3) and one O(1) atom.