#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/87/2008722.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008722
loop_
_publ_author_name
'Robert Hammond'
'Jacques Barbier'
_publ_section_title
;
 Low-temperature KFeGeO₄
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900074
_journal_paper_doi               10.1107/S0108270199099254
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'Fe Ge K O4'
_chemical_formula_iupac          'K Fe Ge O4'
_chemical_formula_moiety         'Fe Ge K O4'
_chemical_formula_structural     'Fe Ge K O4'
_chemical_formula_sum            'Fe Ge K O4'
_chemical_formula_weight         231.54
_chemical_name_common            'potassium iron germanate'
_chemical_name_systematic        'potassium iron germanium tetraoxide'
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   18.749(3)
_cell_length_b                   18.749(3)
_cell_length_c                   8.684(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2643.7(9)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    'SHELXP93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/v'
_diffrn_measurement_method       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9836
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.696
_exptl_absorpt_correction_T_max  0.426
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'SHELXTL-Plus (Sheldrick, 1991)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    3.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         '1.313  0.64 \%A from Fe8/Ge8'
_refine_diff_density_min         '-1.871 0.86 \%A from Fe1/Ge1'
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_coef       0.00130(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.939
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0483P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.110
_refine_ls_wR_factor_obs         0.095
_reflns_number_observed          3704
_reflns_number_total             4719
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qb0100.cif
_cod_data_source_block           IUC9900074
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0483P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0483P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
K1 0.0000 0.0000 0.5135(5) 0.0246(10) Uani d S 1 . K
K2 0.5229(2) 0.99656(12) 0.5117(4) 0.0262(5) Uani d . 1 . K
K3 0.6667 0.3333 -0.0012(7) 0.0233(7) Uani d S 1 . K
K4 0.6667 0.3333 0.4992(6) 0.0252(8) Uani d S 1 . K
K5 0.33223(15) 0.18356(13) 0.5064(5) 0.0236(4) Uani d . 1 . K
K6 0.19769(13) 0.3340(2) 0.5068(5) 0.0293(5) Uani d . 1 . K
Ge1 0.16746(8) 0.15390(8) 0.80073(14) 0.0110(3) Uani d P 0.50 . Ge
Fe1 0.16746(8) 0.15390(8) 0.80073(14) 0.0110(3) Uani d P 0.50 . Fe
Ge2 0.66450(7) 0.99964(7) 0.20445(14) 0.0135(4) Uani d P 0.50 . Ge
Fe2 0.66450(7) 0.99964(7) 0.20445(14) 0.0135(4) Uani d P 0.50 . Fe
Ge3 0.49459(8) 0.31991(8) 0.82608(14) 0.0132(3) Uani d P 0.50 . Ge
Fe3 0.49459(8) 0.31991(8) 0.82608(14) 0.0132(3) Uani d P 0.50 . Fe
Ge4 0.34190(8) 0.50563(8) 0.82511(14) 0.0127(3) Uani d P 0.50 . Ge
Fe4 0.34190(8) 0.50563(8) 0.82511(14) 0.0127(3) Uani d P 0.50 . Fe
Ge5 0.17257(8) 0.15919(8) 0.18755(15) 0.0142(3) Uani d P 0.50 . Ge
Fe5 0.17257(8) 0.15919(8) 0.18755(15) 0.0142(3) Uani d P 0.50 . Fe
Ge6 0.66974(7) 0.99891(7) 0.80554(14) 0.0120(3) Uani d P 0.50 . Ge
Fe6 0.66974(7) 0.99891(7) 0.80554(14) 0.0120(3) Uani d P 0.50 . Fe
Ge7 0.51074(8) 0.16395(8) 0.71211(14) 0.0127(3) Uani d P 0.50 . Ge
Fe7 0.51074(8) 0.16395(8) 0.71211(14) 0.0127(3) Uani d P 0.50 . Fe
Ge8 0.49988(8) 0.67609(8) 0.71176(14) 0.0127(3) Uani d P 0.50 . Ge
Fe8 0.49988(8) 0.67609(8) 0.71176(14) 0.0127(3) Uani d P 0.50 . Fe
O1 0.1890(4) 0.1375(4) 0.9858(10) 0.027(2) Uani d . 1 . O
O2 0.3230(7) 0.3354(6) 0.0061(15) 0.051(2) Uani d . 1 . O
O3 0.3842(4) 0.5269(4) 0.0207(9) 0.0209(13) Uani d . 1 . O
O4 0.4779(4) 0.2822(4) 0.0231(9) 0.0256(14) Uani d . 1 . O
O5 0.0605(4) 0.1227(5) 0.7838(11) 0.026(2) Uani d . 1 . O
O6 0.2718(4) 0.5433(5) 0.2309(10) 0.022(2) Uani d . 1 . O
O7 0.2111(4) 0.6081(4) 0.7262(10) 0.023(2) Uani d . 1 . O
O8 0.1024(5) 0.1961(5) 0.1813(10) 0.034(2) Uiso d . 1 . O
O9 0.4708(5) 0.2363(4) 0.3386(9) 0.027(2) Uani d . 1 . O
O10 0.5626(5) 0.4276(4) 0.8310(8) 0.028(2) Uani d . 1 . O
O11 0.2272(5) 0.2591(5) 0.7376(11) 0.028(2) Uani d . 1 . O
O12 0.1029(5) 0.3990(5) 0.2389(10) 0.029(2) Uani d . 1 . O
O13 0.0730(4) 0.6420(5) 0.7295(9) 0.022(2) Uani d . 1 . O
O14 0.6288(5) 0.0687(5) 0.2623(10) 0.028(2) Uani d . 1 . O
O15 0.4061(5) 0.1012(5) 0.7774(10) 0.023(2) Uani d . 1 . O
O16 0.2683(5) 0.2332(5) 0.2781(10) 0.025(2) Uani d . 1 . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1399 0.1562 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.3016 1.1903 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Ge1 O5 . . 110.0(4)
O1 Ge1 O11 . . 114.0(4)
O5 Ge1 O11 . . 108.3(4)
O1 Ge1 O8 . 5 104.8(4)
O5 Ge1 O8 . 5 112.6(4)
O11 Ge1 O8 . 5 107.1(4)
O1 Fe1 O5 . . 110.0(4)
O1 Fe1 O11 . . 114.0(4)
O5 Fe1 O11 . . 108.3(4)
O1 Fe1 O8 . 5 104.8(4)
O5 Fe1 O8 . 5 112.6(4)
O11 Fe1 O8 . 5 107.1(4)
O2 Ge2 O15 2_665 4_664 105.1(4)
O2 Ge2 O14 2_665 1_565 113.2(5)
O15 Ge2 O14 4_664 1_565 108.4(4)
O2 Ge2 O16 2_665 2_665 109.2(4)
O15 Ge2 O16 4_664 2_665 110.5(4)
O14 Ge2 O16 1_565 2_665 110.2(4)
O2 Fe2 O15 2_665 4_664 105.1(4)
O2 Fe2 O14 2_665 1_565 113.2(5)
O15 Fe2 O14 4_664 1_565 108.4(4)
O2 Fe2 O16 2_665 2_665 109.2(4)
O15 Fe2 O16 4_664 2_665 110.5(4)
O14 Fe2 O16 1_565 2_665 110.2(4)
O10 Ge3 O6 . 5 109.4(3)
O10 Ge3 O12 . 5 110.9(4)
O6 Ge3 O12 5 5 112.5(4)
O10 Ge3 O4 . 1_556 107.9(3)
O6 Ge3 O4 5 1_556 105.7(3)
O12 Ge3 O4 5 1_556 110.3(4)
O10 Fe3 O6 . 5 109.4(3)
O10 Fe3 O12 . 5 110.9(4)
O6 Fe3 O12 5 5 112.5(4)
O10 Fe3 O4 . 1_556 107.9(3)
O6 Fe3 O4 5 1_556 105.7(3)
O12 Fe3 O4 5 1_556 110.3(4)
O13 Ge4 O9 2_665 6 110.3(4)
O13 Ge4 O7 2_665 2_665 111.6(4)
O9 Ge4 O7 6 2_665 108.8(3)
O13 Ge4 O3 2_665 1_556 112.3(3)
O9 Ge4 O3 6 1_556 107.8(3)
O7 Ge4 O3 2_665 1_556 105.8(3)
O13 Fe4 O9 2_665 6 110.3(4)
O13 Fe4 O7 2_665 2_665 111.6(4)
O9 Fe4 O7 6 2_665 108.8(3)
O13 Fe4 O3 2_665 1_556 112.3(3)
O9 Fe4 O3 6 1_556 107.8(3)
O7 Fe4 O3 2_665 1_556 105.8(3)
O8 Ge5 O5 . 5_554 107.5(4)
O8 Ge5 O16 . . 111.1(4)
O5 Ge5 O16 5_554 . 113.1(4)
O8 Ge5 O1 . 1_554 107.1(4)
O5 Ge5 O1 5_554 1_554 106.2(4)
O16 Ge5 O1 . 1_554 111.6(4)
O8 Fe5 O5 . 5_554 107.5(4)
O8 Fe5 O16 . . 111.1(4)
O5 Fe5 O16 5_554 . 113.1(4)
O8 Fe5 O1 . 1_554 107.1(4)
O5 Fe5 O1 5_554 1_554 106.2(4)
O16 Fe5 O1 . 1_554 111.6(4)
O2 Ge6 O11 2_666 2_665 107.0(5)
O2 Ge6 O13 2_666 3_565 107.4(4)
O11 Ge6 O13 2_665 3_565 107.9(4)
O2 Ge6 O12 2_666 6_665 114.5(4)
O11 Ge6 O12 2_665 6_665 108.7(4)
O13 Ge6 O12 3_565 6_665 111.1(4)
O2 Fe6 O11 2_666 2_665 107.0(5)
O2 Fe6 O13 2_666 3_565 107.4(4)
O11 Fe6 O13 2_665 3_565 107.9(4)
O2 Fe6 O12 2_666 6_665 114.5(4)
O11 Fe6 O12 2_665 6_665 108.7(4)
O13 Fe6 O12 3_565 6_665 111.1(4)
O3 Ge7 O6 5 5 109.7(3)
O3 Ge7 O15 5 . 113.7(3)
O6 Ge7 O15 5 . 110.6(4)
O3 Ge7 O10 5 2_655 105.0(3)
O6 Ge7 O10 5 2_655 111.8(4)
O15 Ge7 O10 . 2_655 105.9(4)
O3 Fe7 O6 5 5 109.7(3)
O3 Fe7 O15 5 . 113.7(3)
O6 Fe7 O15 5 . 110.6(4)
O3 Fe7 O10 5 2_655 105.0(3)
O6 Fe7 O10 5 2_655 111.8(4)
O15 Fe7 O10 . 2_655 105.9(4)
O4 Ge8 O7 4_665 2_665 109.1(4)
O4 Ge8 O14 4_665 6 112.0(4)
O7 Ge8 O14 2_665 6 110.6(3)
O4 Ge8 O9 4_665 4_665 105.2(3)
O7 Ge8 O9 2_665 4_665 111.3(4)
O14 Ge8 O9 6 4_665 108.4(4)
O4 Fe8 O7 4_665 2_665 109.1(4)
O4 Fe8 O14 4_665 6 112.0(4)
O7 Fe8 O14 2_665 6 110.6(3)
O4 Fe8 O9 4_665 4_665 105.2(3)
O7 Fe8 O9 2_665 4_665 111.3(4)
O14 Fe8 O9 6 4_665 108.4(4)
Fe1 O1 Ge1 . . 0.0(2)
Fe1 O1 Fe5 . 1_556 139.6(4)
Ge1 O1 Fe5 . 1_556 139.6(4)
Fe1 O1 Ge5 . 1_556 139.6(4)
Ge1 O1 Ge5 . 1_556 139.6(4)
Fe5 O1 Ge5 1_556 1_556 0.0(2)
Fe1 O1 K6 . 5 112.7(4)
Ge1 O1 K6 . 5 112.7(4)
Fe5 O1 K6 1_556 5 102.3(3)
Ge5 O1 K6 1_556 5 102.3(3)
Fe1 O1 K1 . 4 87.1(3)
Ge1 O1 K1 . 4 87.1(3)
Fe5 O1 K1 1_556 4 82.3(3)
Ge5 O1 K1 1_556 4 82.3(3)
K6 O1 K1 5 4 134.2(2)
Fe2 O2 Ge2 3_565 3_565 0.0(2)
Fe2 O2 Fe6 3_565 3_564 166.9(5)
Ge2 O2 Fe6 3_565 3_564 166.9(5)
Fe2 O2 Ge6 3_565 3_564 166.9(5)
Ge2 O2 Ge6 3_565 3_564 166.9(5)
Fe6 O2 Ge6 3_564 3_564 0.0(2)
Fe2 O2 K5 3_565 6_554 97.4(4)
Ge2 O2 K5 3_565 6_554 97.4(4)
Fe6 O2 K5 3_564 6_554 95.4(4)
Ge6 O2 K5 3_564 6_554 95.4(4)
Fe7 O3 Ge7 6_554 6_554 0.0(2)
Fe7 O3 Fe4 6_554 1_554 137.9(4)
Ge7 O3 Fe4 6_554 1_554 137.9(4)
Fe7 O3 Ge4 6_554 1_554 137.9(4)
Ge7 O3 Ge4 6_554 1_554 137.9(4)
Fe4 O3 Ge4 1_554 1_554 0.0(2)
Fe7 O3 K2 6_554 6_654 109.5(3)
Ge7 O3 K2 6_554 6_654 109.5(3)
Fe4 O3 K2 1_554 6_654 107.0(3)
Ge4 O3 K2 1_554 6_654 107.0(3)
Fe7 O3 K4 6_554 4_664 86.6(3)
Ge7 O3 K4 6_554 4_664 86.6(3)
Fe4 O3 K4 1_554 4_664 81.4(2)
Ge4 O3 K4 1_554 4_664 81.4(2)
K2 O3 K4 6_654 4_664 136.1(2)
Fe8 O4 Ge8 4_664 4_664 0.0(2)
Fe8 O4 Fe3 4_664 1_554 137.9(4)
Ge8 O4 Fe3 4_664 1_554 137.9(4)
Fe8 O4 Ge3 4_664 1_554 137.9(4)
Ge8 O4 Ge3 4_664 1_554 137.9(4)
Fe3 O4 Ge3 1_554 1_554 0.0(2)
Fe8 O4 K6 4_664 5_554 112.8(3)
Ge8 O4 K6 4_664 5_554 112.8(3)
Fe3 O4 K6 1_554 5_554 103.5(3)
Ge3 O4 K6 1_554 5_554 103.5(3)
Fe8 O4 K3 4_664 . 87.0(3)
Ge8 O4 K3 4_664 . 87.0(3)
Fe3 O4 K3 1_554 . 82.6(3)
Ge3 O4 K3 1_554 . 82.6(3)
K6 O4 K3 5_554 . 134.0(2)
Fe5 O5 Ge5 6 6 0.00(13)
Fe5 O5 Ge1 6 . 129.4(4)
Ge5 O5 Ge1 6 . 129.4(4)
Fe5 O5 Fe1 6 . 129.4(4)
Ge5 O5 Fe1 6 . 129.4(4)
Ge1 O5 Fe1 . . 0.00(13)
Fe5 O5 K1 6 4 131.1(3)
Ge5 O5 K1 6 4 131.1(3)
Ge1 O5 K1 . 4 97.8(3)
Fe1 O5 K1 . 4 97.8(3)
Fe5 O5 K1 6 . 86.6(3)
Ge5 O5 K1 6 . 86.6(3)
Ge1 O5 K1 . . 103.9(4)
Fe1 O5 K1 . . 103.9(4)
K1 O5 K1 4 . 94.7(2)
Fe3 O6 Ge3 6_554 6_554 0.0(2)
Fe3 O6 Fe7 6_554 6_554 129.8(4)
Ge3 O6 Fe7 6_554 6_554 129.8(4)
Fe3 O6 Ge7 6_554 6_554 129.8(4)
Ge3 O6 Ge7 6_554 6_554 129.8(4)
Fe7 O6 Ge7 6_554 6_554 0.00(12)
Fe3 O6 K4 6_554 4_664 129.9(3)
Ge3 O6 K4 6_554 4_664 129.9(3)
Fe7 O6 K4 6_554 4_664 98.3(3)
Ge7 O6 K4 6_554 4_664 98.3(3)
Fe3 O6 K3 6_554 4_665 86.4(3)
Ge3 O6 K3 6_554 4_665 86.4(3)
Fe7 O6 K3 6_554 4_665 105.2(3)
Ge7 O6 K3 6_554 4_665 105.2(3)
K4 O6 K3 4_664 4_665 94.4(2)
Fe8 O7 Ge8 3_565 3_565 0.00(14)
Fe8 O7 Fe4 3_565 3_565 128.6(4)
Ge8 O7 Fe4 3_565 3_565 128.6(4)
Fe8 O7 Ge4 3_565 3_565 128.6(4)
Ge8 O7 Ge4 3_565 3_565 128.6(4)
Fe4 O7 Ge4 3_565 3_565 0.00(12)
Fe8 O7 K3 3_565 4_665 99.1(3)
Ge8 O7 K3 3_565 4_665 99.1(3)
Fe4 O7 K3 3_565 4_665 130.8(3)
Ge4 O7 K3 3_565 4_665 130.8(3)
Fe8 O7 K4 3_565 4_665 104.0(3)
Ge8 O7 K4 3_565 4_665 104.0(3)
Fe4 O7 K4 3_565 4_665 85.4(3)
Ge4 O7 K4 3_565 4_665 85.4(3)
K3 O7 K4 4_665 4_665 94.9(2)
Fe5 O8 Ge5 . . 0.00(12)
Fe5 O8 Fe1 . 6_554 128.6(5)
Ge5 O8 Fe1 . 6_554 128.6(5)
Fe5 O8 Ge1 . 6_554 128.6(5)
Ge5 O8 Ge1 . 6_554 128.6(5)
Fe1 O8 Ge1 6_554 6_554 0.00(15)
Fe5 O8 K5 . 6_554 115.8(4)
Ge5 O8 K5 . 6_554 115.8(4)
Fe1 O8 K5 6_554 6_554 114.6(4)
Ge1 O8 K5 6_554 6_554 114.6(4)
Fe4 O9 Ge4 5_554 5_554 0.00(12)
Fe4 O9 Fe8 5_554 4_664 126.0(4)
Ge4 O9 Fe8 5_554 4_664 126.0(4)
Fe4 O9 Ge8 5_554 4_664 126.0(4)
Ge4 O9 Ge8 5_554 4_664 126.0(4)
Fe8 O9 Ge8 4_664 4_664 0.00(15)
Fe4 O9 K5 5_554 . 114.1(3)
Ge4 O9 K5 5_554 . 114.1(3)
Fe8 O9 K5 4_664 . 117.3(3)
Ge8 O9 K5 4_664 . 117.3(3)
Fe3 O10 Ge3 . . 0.0(2)
Fe3 O10 Fe7 . 3_665 128.4(4)
Ge3 O10 Fe7 . 3_665 128.4(4)
Fe3 O10 Ge7 . 3_665 128.4(4)
Ge3 O10 Ge7 . 3_665 128.4(4)
Fe7 O10 Ge7 3_665 3_665 0.00(15)
Fe3 O10 K2 . 6_655 119.4(3)
Ge3 O10 K2 . 6_655 119.4(3)
Fe7 O10 K2 3_665 6_655 111.8(3)
Ge7 O10 K2 3_665 6_655 111.8(3)
Fe6 O11 Ge6 3_565 3_565 0.00(15)
Fe6 O11 Ge1 3_565 . 124.2(4)
Ge6 O11 Ge1 3_565 . 124.2(4)
Fe6 O11 Fe1 3_565 . 124.2(4)
Ge6 O11 Fe1 3_565 . 124.2(4)
Ge1 O11 Fe1 . . 0.00(15)
Fe6 O11 K6 3_565 . 106.3(3)
Ge6 O11 K6 3_565 . 106.3(3)
Ge1 O11 K6 . . 128.9(4)
Fe1 O11 K6 . . 128.9(4)
Fe6 O11 K5 3_565 6 89.4(3)
Ge6 O11 K5 3_565 6 89.4(3)
Ge1 O11 K5 . 6 94.3(4)
Fe1 O11 K5 . 6 94.3(4)
K6 O11 K5 . 6 93.4(3)
Fe3 O12 Ge3 6_554 6_554 0.0(2)
Fe3 O12 Fe6 6_554 5_454 126.0(4)
Ge3 O12 Fe6 6_554 5_454 126.0(4)
Fe3 O12 Ge6 6_554 5_454 126.0(4)
Ge3 O12 Ge6 6_554 5_454 126.0(4)
Fe6 O12 Ge6 5_454 5_454 0.00(15)
Fe3 O12 K5 6_554 6_554 121.5(4)
Ge3 O12 K5 6_554 6_554 121.5(4)
Fe6 O12 K5 5_454 6_554 112.0(3)
Ge6 O12 K5 5_454 6_554 112.0(3)
Fe4 O13 Ge4 3_565 3_565 0.00(14)
Fe4 O13 Fe6 3_565 2_665 124.8(4)
Ge4 O13 Fe6 3_565 2_665 124.8(4)
Fe4 O13 Ge6 3_565 2_665 124.8(4)
Ge4 O13 Ge6 3_565 2_665 124.8(4)
Fe6 O13 Ge6 2_665 2_665 0.00(12)
Fe4 O13 K2 3_565 2_665 120.4(4)
Ge4 O13 K2 3_565 2_665 120.4(4)
Fe6 O13 K2 2_665 2_665 111.5(3)
Ge6 O13 K2 2_665 2_665 111.5(3)
Fe4 O13 K6 3_565 3_565 104.2(3)
Ge4 O13 K6 3_565 3_565 104.2(3)
Fe6 O13 K6 2_665 3_565 85.6(3)
Ge6 O13 K6 2_665 3_565 85.6(3)
K2 O13 K6 2_665 3_565 97.7(3)
Fe2 O14 Ge2 1_545 1_545 0.00(11)
Fe2 O14 Fe8 1_545 5_554 125.7(4)
Ge2 O14 Fe8 1_545 5_554 125.7(4)
Fe2 O14 Ge8 1_545 5_554 125.7(4)
Ge2 O14 Ge8 1_545 5_554 125.7(4)
Fe8 O14 Ge8 5_554 5_554 0.0(2)
Fe2 O14 K2 1_545 1_545 107.4(3)
Ge2 O14 K2 1_545 1_545 107.4(3)
Fe8 O14 K2 5_554 1_545 124.3(4)
Ge8 O14 K2 5_554 1_545 124.3(4)
Fe2 O14 K2 1_545 4_664 96.4(3)
Ge2 O14 K2 1_545 4_664 96.4(3)
Fe8 O14 K2 5_554 4_664 96.0(3)
Ge8 O14 K2 5_554 4_664 96.0(3)
K2 O14 K2 1_545 4_664 93.4(2)
Fe2 O15 Ge2 4_665 4_665 0.0(2)
Fe2 O15 Ge7 4_665 . 124.4(4)
Ge2 O15 Ge7 4_665 . 124.4(4)
Fe2 O15 Fe7 4_665 . 124.4(4)
Ge2 O15 Fe7 4_665 . 124.4(4)
Ge7 O15 Fe7 . . 0.00(15)
Fe2 O15 K6 4_665 5 109.0(3)
Ge2 O15 K6 4_665 5 109.0(3)
Ge7 O15 K6 . 5 126.5(4)
Fe7 O15 K6 . 5 126.5(4)
Fe2 O15 K2 4_665 4_665 85.7(3)
Ge2 O15 K2 4_665 4_665 85.7(3)
Ge7 O15 K2 . 4_665 87.0(3)
Fe7 O15 K2 . 4_665 87.0(3)
K6 O15 K2 5 4_665 94.0(3)
Fe2 O16 Ge2 3_565 3_565 0.00(15)
Fe2 O16 Fe5 3_565 . 123.8(5)
Ge2 O16 Fe5 3_565 . 123.8(5)
Fe2 O16 Ge5 3_565 . 123.8(5)
Ge2 O16 Ge5 3_565 . 123.8(5)
Fe5 O16 Ge5 . . 0.0(2)
Fe2 O16 K5 3_565 . 115.6(4)
Ge2 O16 K5 3_565 . 115.6(4)
Fe5 O16 K5 . . 119.6(4)
Ge5 O16 K5 . . 119.6(4)
Fe2 O16 K6 3_565 . 82.8(3)
Ge2 O16 K6 3_565 . 82.8(3)
Fe5 O16 K6 . . 99.6(3)
Ge5 O16 K6 . . 99.6(3)
K5 O16 K6 . . 97.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O5 4_554 2.820(8) ?
K1 O5 6_554 2.820(8) ?
K1 O5 5_554 2.820(8) ?
K1 O5 . 3.079(10) ?
K1 O5 3 3.079(10) ?
K1 O5 2 3.079(10) ?
K1 O1 6_554 3.182(7) ?
K1 O1 4_554 3.182(7) ?
K1 O1 5_554 3.182(7) ?
K2 O13 3_565 2.674(8) ?
K2 O3 5_565 2.704(6) ?
K2 O10 5_564 2.708(7) ?
K2 O14 1_565 2.788(8) ?
K2 O14 4_665 3.293(9) ?
K2 O15 4_664 3.423(9) ?
K3 O7 4_664 2.800(9) ?
K3 O7 6_654 2.800(9) ?
K3 O7 5_554 2.800(9) ?
K3 O6 6_654 3.070(9) ?
K3 O6 5_554 3.070(9) ?
K3 O6 4_664 3.070(9) ?
K3 O4 2_655 3.177(7) ?
K3 O4 3_665 3.177(7) ?
K3 O4 . 3.177(7) ?
K4 O6 6_655 2.839(9) ?
K4 O6 4_665 2.839(9) ?
K4 O6 5 2.839(9) ?
K4 O7 6_654 3.092(9) ?
K4 O7 4_664 3.092(9) ?
K4 O7 5_554 3.092(9) ?
K4 O3 6_655 3.211(6) ?
K4 O3 5 3.211(6) ?
K4 O3 4_665 3.211(6) ?
K5 O9 . 2.698(7) ?
K5 O16 . 2.711(9) ?
K5 O8 5 2.713(9) ?
K5 O12 5 2.730(8) ?
K5 O2 5 3.240(10) ?
K5 O11 5_554 3.393(10) ?
K6 O11 . 2.659(9) ?
K6 O15 6_554 2.667(8) ?
K6 O4 6 2.722(7) ?
K6 O1 6_554 2.735(7) ?
K6 O13 2_665 3.258(9) ?
K6 O16 . 3.429(9) ?
Ge1 O1 . 1.722(9) ?
Ge1 O5 . 1.793(7) ?
Ge1 O11 . 1.799(8) ?
Ge1 O8 5 1.802(9) ?
Fe1 O1 . 1.722(9) ?
Fe1 O5 . 1.793(7) ?
Fe1 O11 . 1.799(8) ?
Fe1 O8 5 1.802(9) ?
Ge2 O2 2_665 1.738(13) ?
Ge2 O15 4_664 1.796(7) ?
Ge2 O14 1_565 1.802(8) ?
Ge2 O16 2_665 1.804(8) ?
Fe2 O2 2_665 1.738(13) ?
Fe2 O15 4_664 1.796(7) ?
Fe2 O14 1_565 1.802(8) ?
Fe2 O16 2_665 1.804(8) ?
Ge3 O10 . 1.770(7) ?
Ge3 O6 5 1.781(7) ?
Ge3 O12 5 1.784(8) ?
Ge3 O4 1_556 1.818(8) ?
Fe3 O10 . 1.770(7) ?
Fe3 O6 5 1.781(7) ?
Fe3 O12 5 1.784(8) ?
Fe3 O4 1_556 1.818(8) ?
Ge4 O13 2_665 1.777(7) ?
Ge4 O9 6 1.784(7) ?
Ge4 O7 2_665 1.800(7) ?
Ge4 O3 1_556 1.832(7) ?
Fe4 O13 2_665 1.777(7) ?
Fe4 O9 6 1.784(7) ?
Fe4 O7 2_665 1.800(7) ?
Fe4 O3 1_556 1.832(7) ?
Ge5 O8 . 1.767(9) ?
Ge5 O5 5_554 1.782(7) ?
Ge5 O16 . 1.810(8) ?
Ge5 O1 1_554 1.859(9) ?
Fe5 O8 . 1.767(9) ?
Fe5 O5 5_554 1.782(7) ?
Fe5 O16 . 1.810(8) ?
Fe5 O1 1_554 1.859(9) ?
Ge6 O2 2_666 1.751(12) ?
Ge6 O11 2_665 1.798(7) ?
Ge6 O13 3_565 1.811(7) ?
Ge6 O12 6_665 1.817(8) ?
Fe6 O2 2_666 1.751(12) ?
Fe6 O11 2_665 1.798(7) ?
Fe6 O13 3_565 1.811(7) ?
Fe6 O12 6_665 1.817(8) ?
Ge7 O3 5 1.770(8) ?
Ge7 O6 5 1.798(7) ?
Ge7 O15 . 1.802(8) ?
Ge7 O10 2_655 1.823(6) ?
Fe7 O3 5 1.770(8) ?
Fe7 O6 5 1.798(7) ?
Fe7 O15 . 1.802(8) ?
Fe7 O10 2_655 1.823(6) ?
Ge8 O4 4_665 1.773(8) ?
Ge8 O7 2_665 1.794(7) ?
Ge8 O14 6 1.804(8) ?
Ge8 O9 4_665 1.819(6) ?
Fe8 O4 4_665 1.773(8) ?
Fe8 O7 2_665 1.794(7) ?
Fe8 O14 6 1.804(8) ?
Fe8 O9 4_665 1.819(6) ?
O1 Fe5 1_556 1.859(9) ?
O1 Ge5 1_556 1.859(9) ?
O1 K6 5 2.735(7) ?
O1 K1 4 3.182(7) ?
O2 Fe2 3_565 1.738(13) ?
O2 Ge2 3_565 1.738(13) ?
O2 Fe6 3_564 1.751(13) ?
O2 Ge6 3_564 1.751(13) ?
O2 K5 6_554 3.240(10) ?
O3 Fe7 6_554 1.770(8) ?
O3 Ge7 6_554 1.770(8) ?
O3 Fe4 1_554 1.832(7) ?
O3 Ge4 1_554 1.832(7) ?
O3 K2 6_654 2.704(6) ?
O3 K4 4_664 3.211(6) ?
O4 Fe8 4_664 1.773(8) ?
O4 Ge8 4_664 1.773(8) ?
O4 Fe3 1_554 1.818(8) ?
O4 Ge3 1_554 1.818(8) ?
O4 K6 5_554 2.722(7) ?
O5 Fe5 6 1.782(7) ?
O5 Ge5 6 1.782(7) ?
O5 K1 4 2.820(8) ?
O6 Fe3 6_554 1.781(7) ?
O6 Ge3 6_554 1.781(7) ?
O6 Fe7 6_554 1.798(7) ?
O6 Ge7 6_554 1.798(7) ?
O6 K4 4_664 2.839(9) ?
O6 K3 4_665 3.070(9) ?
O7 Fe8 3_565 1.794(7) ?
O7 Ge8 3_565 1.794(7) ?
O7 Fe4 3_565 1.800(7) ?
O7 Ge4 3_565 1.800(7) ?
O7 K3 4_665 2.800(9) ?
O7 K4 4_665 3.092(9) ?
O8 Fe1 6_554 1.802(9) ?
O8 Ge1 6_554 1.802(9) ?
O8 K5 6_554 2.713(9) ?
O9 Fe4 5_554 1.784(7) ?
O9 Ge4 5_554 1.784(7) ?
O9 Fe8 4_664 1.819(6) ?
O9 Ge8 4_664 1.819(6) ?
O10 Fe7 3_665 1.823(6) ?
O10 Ge7 3_665 1.823(6) ?
O10 K2 6_655 2.708(7) ?
O11 Fe6 3_565 1.798(7) ?
O11 Ge6 3_565 1.798(7) ?
O11 K5 6 3.393(10) ?
O12 Fe3 6_554 1.784(8) ?
O12 Ge3 6_554 1.784(8) ?
O12 Fe6 5_454 1.817(8) ?
O12 Ge6 5_454 1.817(8) ?
O12 K5 6_554 2.730(8) ?
O13 Fe4 3_565 1.777(7) ?
O13 Ge4 3_565 1.777(7) ?
O13 Fe6 2_665 1.811(7) ?
O13 Ge6 2_665 1.811(7) ?
O13 K2 2_665 2.674(8) ?
O13 K6 3_565 3.258(9) ?
O14 Fe2 1_545 1.802(8) ?
O14 Ge2 1_545 1.802(8) ?
O14 Fe8 5_554 1.804(8) ?
O14 Ge8 5_554 1.804(8) ?
O14 K2 1_545 2.788(8) ?
O14 K2 4_664 3.293(9) ?
O15 Fe2 4_665 1.796(7) ?
O15 Ge2 4_665 1.796(7) ?
O15 K6 5 2.667(8) ?
O15 K2 4_665 3.423(9) ?
O16 Fe2 3_565 1.804(8) ?
O16 Ge2 3_565 1.804(8) ?
