data_CaSn2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn2Ge
_chemical_formula_sum   'Ca1 Sn2 Ge1'
_cell_volume   105.49
_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
  Sn  Sn2  1  0.75  0.75  0.75  1.0
  Sn  Sn3  1  0.63  0.63  0.63  1.0
  Ge  Ge1  1  0.88  0.88  0.88  1.0

data_CaSn2Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaSn2Ge
_chemical_formula_sum   'Ca3 Sn6 Ge3'
_cell_volume   316.46
_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
  Sn  Sn1  3  0.0  0.0  0.25  1.0
  Sn  Sn2  3  0.0  0.0  0.37  1.0
  Ge  Ge3  3  0.0  0.0  0.12  1.0

Ca Sn Sn Ge
CaSn2Ge crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to three equivalent Sn(1) and one Ge(1) atom. All Ca(1)-Sn(1) bond lengths are 3.25 Å. The Ca(1)-Ge(1) bond length is 1.62 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Sn(2), and one Ge(1) atom. The Sn(1)-Sn(2) bond length is 1.62 Å. The Sn(1)-Ge(1) bond length is 1.62 Å. In the second Sn site, Sn(2) is bonded in a 1-coordinate geometry to one Sn(1) atom. Ge(1) is bonded in a distorted linear geometry to one Ca(1) and one Sn(1) atom.