data_K4Ge9
_chemical_name_systematic 'Tetrapotassium nonagermanide'
_chemical_formula_structural '(Ge9) K4'
_chemical_formula_sum 'Ge9 K4'
_exptl_crystal_density_diffrn 3.3
_publ_section_title 'Crystal Growth and Structure Refinement of K4 Ge9'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie (1950) (DE)' 2007
633 393 397 ZAACAB
loop_
_publ_author_name
'Ponou, S.'
'Faessler, T.F.'
_cell_length_a 21.2080(9)
_cell_length_b 21.2080(9)
_cell_length_c 25.0961(15)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 9775.44
_cell_formula_units_Z 24
_symmetry_space_group_name_H-M 'R 3 c H'
_symmetry_Int_Tables_number 161
_refine_ls_R_factor_all 0.0729
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x+y, y, z+1/2'
2 'x, x-y, z+1/2'
3 '-y, -x, z+1/2'
4 '-x+y, -x, z'
5 '-y, x-y, z'
6 'x, y, z'
7 '-x+y+2/3, y+1/3, z+5/6'
8 'x+2/3, x-y+1/3, z+5/6'
9 '-y+2/3, -x+1/3, z+5/6'
10 '-x+y+2/3, -x+1/3, z+1/3'
11 '-y+2/3, x-y+1/3, z+1/3'
12 'x+2/3, y+1/3, z+1/3'
13 '-x+y+1/3, y+2/3, z+1/6'
14 'x+1/3, x-y+2/3, z+1/6'
15 '-y+1/3, -x+2/3, z+1/6'
16 '-x+y+1/3, -x+2/3, z+2/3'
17 '-y+1/3, x-y+2/3, z+2/3'
18 'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge0+ -0.444
K1+ 1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Ge1 Ge0+ 18 b 0.8684(2) 0.0487(2) 0.20244(18) 0.0581(12) 1 0
Ge2 Ge0+ 18 b 0.7763(2) 0.0802(2) 0.16205(16) 0.0519(11) 1 0
Ge3 Ge0+ 18 b 0.7688(2) 0.9416(2) 0.15001(17) 0.0553(12) 1 0
Ge4 Ge0+ 18 b 0.7896(2) 0.9357(2) 0.25877(16) 0.0529(12) 1 0
Ge5 Ge0+ 18 b 0.7937(2) 0.0666(2) 0.27558(16) 0.0504(11) 1 0
Ge6 Ge0+ 18 b 0.6550(2) 0.9576(2) 0.15213(17) 0.0544(12) 1 0
Ge7 Ge0+ 18 b 0.6638(2) 0.8632(2) 0.21358(18) 0.0581(12) 1 0
Ge8 Ge0+ 18 b 0.6775(2) 0.9434(2) 0.29439(17) 0.0549(12) 1 0
Ge9 Ge0+ 18 b 0.6715(2) 0.0368(2) 0.23158(17) 0.0535(11) 1 0
Ge10 Ge0+ 6 a 0. 0. 0.0422(3) 0.063(2) 1 0
Ge11 Ge0+ 18 b 0.4094(2) 0.6798(3) 0.05650(19) 0.0673(14) 1 0
Ge12 Ge0+ 18 b 0.0173(12) 0.9057(9) 0.9879(5) 0.043(3) 0.33 0
Ge13 Ge0+ 18 b 0.0615(10) 0.9494(13) 0.9732(6) 0.058(4) 0.33 0
Ge14 Ge0+ 18 b 0.9729(12) 0.8898(8) 0.9927(6) 0.059(4) 0.33 0
Ge15 Ge0+ 18 b 0.1191(7) 0.0414(10) 0.9780(6) 0.050(3) 0.33 0
Ge16 Ge0+ 18 b 0.0965(12) 0.9973(15) 0.9656(7) 0.063(5) 0.33 0
K1 K1+ 18 b 0.5999(6) 0.8059(5) 0.0740(4) 0.071(3) 1 0
K2 K1+ 6 a 0. 0. 0.2563(7) 0.071(5) 1 0
K3 K1+ 18 b 0.7590(5) 0.0123(5) 0.0283(4) 0.071(3) 1 0
K4 K1+ 18 b 0.6544(6) 0.1172(7) 0.1053(8) 0.136(7) 1 0
K5 K1+ 18 b 0.8453(6) 0.8412(6) 0.0975(4) 0.080(3) 1 0
K6 K1+ 18 b 0.8172(6) 0.2386(5) 0.2323(5) 0.083(3) 1 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ge1 Ge0+ 0.036(2) 0.066(3) 0.069(3) 0.023(2) 0.003(2) 0.001(2)
Ge2 Ge0+ 0.064(3) 0.041(2) 0.050(3) 0.026(2) 0.001(2) 0.0126(19)
Ge3 Ge0+ 0.070(3) 0.067(3) 0.047(2) 0.048(2) -0.003(2) -0.012(2)
Ge4 Ge0+ 0.060(3) 0.058(3) 0.055(3) 0.040(2) 0.002(2) 0.011(2)
Ge5 Ge0+ 0.047(2) 0.046(2) 0.055(3) 0.0204(19) -0.008(2) -0.016(2)
Ge6 Ge0+ 0.049(2) 0.053(2) 0.057(3) 0.023(2) -0.016(2) -0.009(2)
Ge7 Ge0+ 0.068(3) 0.034(2) 0.055(3) 0.013(2) -0.004(2) -0.0018(19)
Ge8 Ge0+ 0.061(3) 0.051(2) 0.051(3) 0.027(2) 0.015(2) 0.0087(19)
Ge9 Ge0+ 0.062(3) 0.076(3) 0.045(2) 0.051(2) 0.001(2) -0.004(2)
Ge10 Ge0+ 0.070(3) 0.070(3) 0.047(5) 0.0352(16) 0. 0.
Ge11 Ge0+ 0.054(3) 0.096(4) 0.055(3) 0.040(3) 0.004(2) 0.005(2)
Ge13 Ge0+ 0.047(9) 0.081(13) 0.068(9) 0.048(11) 0.004(8) -0.014(9)
K1 K1+ 0.101(8) 0.051(5) 0.066(6) 0.040(5) 0.000(5) 0.004(5)
K2 K1+ 0.068(7) 0.068(7) 0.078(12) 0.034(3) 0. 0.
K3 K1+ 0.081(6) 0.057(6) 0.049(5) 0.013(5) -0.008(5) -0.010(5)
K4 K1+ 0.069(7) 0.094(9) 0.222(17) 0.024(7) -0.030(9) 0.086(11)
K5 K1+ 0.107(9) 0.063(6) 0.077(8) 0.048(6) 0.018(6) 0.004(5)
K6 K1+ 0.096(8) 0.055(6) 0.091(8) 0.034(6) 0.018(6) 0.002(6)