data_KReGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KReGe3
_chemical_formula_sum   'K1 Re1 Ge3'
_cell_volume   119.73
_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
  K  K4  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.46  0.46  0.46  1.0
  Ge  Ge1  1  0.46  0.0  0.46  1.0
  Ge  Ge2  1  0.46  0.46  0.0  1.0
  Ge  Ge3  1  0.0  0.46  0.46  1.0

data_KReGe3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KReGe3
_chemical_formula_sum   'K3 Re3 Ge9'
_cell_volume   359.19
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Re  Re1  3  0.0  0.0  0.46  1.0
  Ge  Ge2  9  0.02  0.51  0.98  1.0

K Re Ge Ge Ge
KReGe3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. K(1) is bonded to twelve equivalent Ge(1) atoms to form KGe12 cuboctahedra that share corners with twelve equivalent K(1)Ge12 cuboctahedra, faces with six equivalent K(1)Ge12 cuboctahedra, and faces with eight equivalent Re(1)Ge6 octahedra. There are a spread of K(1)-Ge(1) bond distances ranging from 3.24-3.73 Å. Re(1) is bonded to six equivalent Ge(1) atoms to form ReGe6 octahedra that share corners with six equivalent Re(1)Ge6 octahedra and faces with eight equivalent K(1)Ge12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.29 Å) and three longer (2.64 Å) Re(1)-Ge(1) bond lengths. Ge(1) is bonded to four equivalent K(1) and two equivalent Re(1) atoms to form a mixture of distorted corner, edge, and face-sharing GeK4Re2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°.