data_CaGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe3
_chemical_formula_sum   'Ca1 Ge3'
_cell_volume   88.0
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.3  0.3  0.3  1.0
  Ge  Ge2  1  0.53  0.53  0.53  1.0
  Ge  Ge3  1  0.77  0.77  0.77  1.0

data_CaGe3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaGe3
_chemical_formula_sum   'Ca3 Ge9'
_cell_volume   264.0
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ge  Ge1  3  0.0  0.0  0.23  1.0
  Ge  Ge2  3  0.0  0.0  0.47  1.0
  Ge  Ge3  3  0.0  0.0  0.7  1.0

Ca Ge Ge Ge
CaGe3 is alpha bismuth trifluoride structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent Ge(1), three equivalent Ge(2), and four equivalent Ge(3) atoms. All Ca(1)-Ge(1) bond lengths are 2.92 Å. All Ca(1)-Ge(2) bond lengths are 3.33 Å. There is one shorter (2.87 Å) and three longer (3.12 Å) Ca(1)-Ge(3) bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted trigonal planar geometry to three equivalent Ca(1) and one Ge(2) atom. The Ge(1)-Ge(2) bond length is 2.87 Å. In the second Ge site, Ge(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ge(1), and one Ge(3) atom. The Ge(2)-Ge(3) bond length is 2.87 Å. In the third Ge site, Ge(3) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and one Ge(2) atom.