data_Cs2LuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2LuGe
_chemical_formula_sum   'Cs2 Lu1 Ge1'
_cell_volume   171.29
_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  0.2  0.2  0.2  1.0
  Cs  Cs1  1  0.61  0.61  0.61  1.0
  Lu  Lu3  1  0.41  0.41  0.41  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

data_Cs2LuGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   15.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2LuGe
_chemical_formula_sum   'Cs6 Lu3 Ge3'
_cell_volume   513.86
_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  0.39  1.0
  Cs  Cs1  3  0.0  0.0  0.8  1.0
  Lu  Lu2  3  0.0  0.0  0.59  1.0
  Ge  Ge3  3  0.0  0.0  -0.0  1.0

Cs Cs Lu Ge
Cs2LuGe crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted linear geometry to one Lu(1) and four equivalent Ge(1) atoms. The Cs(1)-Lu(1) bond length is 3.11 Å. There is one shorter (3.11 Å) and three longer (4.11 Å) Cs(1)-Ge(1) bond lengths. In the second Cs site, Cs(2) is bonded to one Lu(1) and three equivalent Ge(1) atoms to form distorted corner-sharing CsLuGe3 tetrahedra. The Cs(2)-Lu(1) bond length is 3.11 Å. All Cs(2)-Ge(1) bond lengths are 3.70 Å. Lu(1) is bonded in a distorted linear geometry to one Cs(1), one Cs(2), and three equivalent Ge(1) atoms. All Lu(1)-Ge(1) bond lengths are 3.77 Å. Ge(1) is bonded in a 10-coordinate geometry to three equivalent Cs(2), four equivalent Cs(1), and three equivalent Lu(1) atoms.