data_Cs2NdGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NdGe
_chemical_formula_sum   'Cs2 Nd1 Ge1'
_cell_volume   162.12
_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
  Cs  Cs0  1  0.16  0.16  0.16  1.0
  Cs  Cs1  1  0.49  0.49  0.49  1.0
  Nd  Nd3  1  0.33  0.33  0.33  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

data_Cs2NdGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   14.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2NdGe
_chemical_formula_sum   'Cs6 Nd3 Ge3'
_cell_volume   486.36
_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
  Cs  Cs0  3  0.0  0.0  0.51  1.0
  Cs  Cs1  3  0.0  0.0  0.84  1.0
  Nd  Nd2  3  0.0  0.0  0.67  1.0
  Ge  Ge3  3  0.0  0.0  -0.0  1.0

Cs Cs Nd Ge
Cs Cs Nd Ge 0 3 o o o 0 2 o o o 1 2 o o o 
Cs2NdGe crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a linear geometry to one Nd(1) and one Ge(1) atom. The Cs(1)-Nd(1) bond length is 2.46 Å. The Cs(1)-Ge(1) bond length is 2.46 Å. In the second Cs site, Cs(2) is bonded in a single-bond geometry to one Nd(1) atom. The Cs(2)-Nd(1) bond length is 2.46 Å. Nd(1) is bonded to one Cs(1), one Cs(2), and three equivalent Ge(1) atoms to form distorted corner-sharing NdCs2Ge3 trigonal bipyramids. All Nd(1)-Ge(1) bond lengths are 3.53 Å. Ge(1) is bonded in a distorted single-bond geometry to one Cs(1) and three equivalent Nd(1) atoms.