data_Ca4VGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4VGe
_chemical_formula_sum   'Ca4 V1 Ge1'
_cell_volume   192.03
_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  0.72  0.72  0.43  1.0
  Ca  Ca1  1  0.72  0.43  0.72  1.0
  Ca  Ca2  1  0.43  0.72  0.72  1.0
  Ca  Ca3  1  0.43  0.43  0.43  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Ge  Ge4  1  0.87  0.87  0.87  1.0

data_Ca4VGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   15.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4VGe
_chemical_formula_sum   'Ca12 V3 Ge3'
_cell_volume   576.09
_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  9  0.19  0.1  0.37  1.0
  Ca  Ca1  3  0.0  0.0  0.57  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Ge  Ge3  3  0.0  0.0  0.13  1.0

Ca Ca Ca Ca V Ge
Ca Ca Ca Ca V Ge 0 1 o o o 0 2 o o o 0 3 + o o 0 3 o + o 0 3 o o o 1 2 o o o 1 3 + o o 1 3 o o + 1 3 o o o 2 3 o + o 2 3 o o + 2 3 o o o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 - - - 
Ca4VGe crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), one V(1), and one Ge(1) atom. Both Ca(1)-Ca(1) bond lengths are 1.88 Å. There is one shorter (3.25 Å) and two longer (4.01 Å) Ca(1)-Ca(2) bond lengths. The Ca(1)-V(1) bond length is 2.73 Å. The Ca(1)-Ge(1) bond length is 3.03 Å. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to nine equivalent Ca(1) and three equivalent V(1) atoms. All Ca(2)-V(1) bond lengths are 4.07 Å. V(1) is bonded in a 4-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and one Ge(1) atom. The V(1)-Ge(1) bond length is 2.08 Å. Ge(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one V(1) atom.