The structure described by CaGaGe crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent Ge(1) atoms to form CaGe6 octahedra that share corners with six equivalent Ga(1)Ca3Ge3 octahedra, edges with six equivalent Ca(1)Ge6 octahedra, and edges with six equivalent Ga(1)Ca3Ge3 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to six equivalent Ga(1) atoms. Ga(1) is bonded to three equivalent Ca(2) and three equivalent Ge(1) atoms to form distorted GaCa3Ge3 octahedra that share corners with three equivalent Ca(1)Ge6 octahedra, corners with six equivalent Ga(1)Ca3Ge3 octahedra, edges with three equivalent Ca(1)Ge6 octahedra, edges with six equivalent Ga(1)Ca3Ge3 octahedra, and  a faceface with one Ga(1)Ca3Ge3 octahedra. The corner-sharing octahedral tilt angles range from 22-48°. Ge(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaGaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.193
_cell_length_b   4.193
_cell_length_c   17.489
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   266.238
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.250  1.0
  Ca  Ca3  1  0.000  0.000  0.750  1.0
  Ga  Ga4  1  0.333  0.667  0.152  1.0
  Ga  Ga5  1  0.667  0.333  0.652  1.0
  Ga  Ga6  1  0.667  0.333  0.848  1.0
  Ga  Ga7  1  0.333  0.667  0.348  1.0
  Ge  Ge8  1  0.333  0.667  0.611  1.0
  Ge  Ge9  1  0.667  0.333  0.111  1.0
  Ge  Ge10  1  0.667  0.333  0.389  1.0
  Ge  Ge11  1  0.333  0.667  0.889  1.0
[/CIF]
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The structure described by CaGaGe crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent Ge(1) atoms to form CaGe6 octahedra that share corners with six equivalent Ga(1)Ca3Ge3 octahedra, edges with six equivalent Ca(1)Ge6 octahedra, and edges with six equivalent Ga(1)Ca3Ge3 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to six equivalent Ga(1) atoms. Ga(1) is bonded to three equivalent Ca(2) and three equivalent Ge(1) atoms to form distorted GaCa3Ge3 octahedra that share corners with three equivalent Ca(1)Ge6 octahedra, corners with six equivalent Ga(1)Ca3Ge3 octahedra, edges with three equivalent Ca(1)Ge6 octahedra, edges with six equivalent Ga(1)Ca3Ge3 octahedra, and  a faceface with one Ga(1)Ca3Ge3 octahedra. The corner-sharing octahedral tilt angles range from 22-48°. Ge(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaGaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.193
_cell_length_b   4.193
_cell_length_c   17.489
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   266.238
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.250  1.0
  Ca  Ca3  1  0.000  0.000  0.750  1.0
  Ga  Ga4  1  0.333  0.667  0.152  1.0
  Ga  Ga5  1  0.667  0.333  0.652  1.0
  Ga  Ga6  1  0.667  0.333  0.848  1.0
  Ga  Ga7  1  0.333  0.667  0.348  1.0
  Ge  Ge8  1  0.333  0.667  0.611  1.0
  Ge  Ge9  1  0.667  0.333  0.111  1.0
  Ge  Ge10  1  0.667  0.333  0.389  1.0
  Ge  Ge11  1  0.333  0.667  0.889  1.0
[/CIF]
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