#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4315490
loop_
_publ_author_name
'Qisheng Lin'
'John D. Corbett'
_publ_contact_author_address
;359 Spedding Hall
Iowa State University
Ames, IA, 50010
;
_publ_contact_author_email       jdc@ameslab.gov
_publ_contact_author_name        'John D Corbett'
_publ_section_title
;
 M3(Au,Ge)19 and M3.25(Au,Ge)18 (M = Ca, Yb): Distinctive Phase
 Separations Driven by Configurational Disorder in Cubic YCd6-Type
 Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4570
_journal_page_last               4577
_journal_paper_doi               10.1021/ic100118q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(Au25 Ge11), 24(Ca0.04), 12(Ca)'
_chemical_formula_sum            'Au12.5 Ca3.25 Ge5.5'
_chemical_formula_weight         2991.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6704(10)
_cell_length_b                   14.6704(10)
_cell_length_c                   14.6704(10)
_cell_measurement_reflns_used    727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.96
_cell_volume                     3157.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Smart CCD APEX II'
_diffrn_measurement_method       W/
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9936
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    126.949
_exptl_absorpt_correction_T_max  0.091
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    12.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             9828
_exptl_crystal_size_max          0.027
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.018
_refine_diff_density_max         2.124
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.596
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0149P)²+7.8083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                671
_reflns_number_total             727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100118q_si_003_1.cif
_cod_data_source_block           crystal_1
_cod_original_formula_sum        'Au12.50 Ca3.25 Ge5.50'
_cod_database_code               4315490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.10366(2) 0.33677(2) 0.19653(2) 0.01393(12) Uani 1 1 d . . .
Au2 Au 0.0000 0.40270(3) 0.35480(3) 0.01033(13) Uani 1 2 d S . .
Au3 Au 0.14203(2) 0.14203(2) 0.14203(2) 0.01253(15) Uani 1 3 d S . .
Au4 Au 0.40028(5) 0.0000 0.0000 0.01638(17) Uani 1 4 d S . .
Ge5 Ge 0.0000 0.23015(9) 0.08657(8) 0.0112(3) Uani 1 2 d S . .
Ge6 Ge 0.19888(12) 0.0000 0.5000 0.0120(4) Uani 1 4 d S . .
Ge7 Ge 0.2500 0.2500 0.2500 0.0185(5) Uani 1 6 d S . .
Ca8 Ca 0.0000 0.0000 0.0000 0.046(3) Uani 1 24 d S . .
Ca9 Ca 0.0000 0.18880(16) 0.30597(16) 0.0086(5) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ge7 Au1 Ge5 110.96(2) . . ?
Ge7 Au1 Ge6 147.88(3) . 9 ?
Ge5 Au1 Ge6 101.15(3) . 9 ?
Ge7 Au1 Au2 112.589(15) . 41 ?
Ge5 Au1 Au2 107.38(3) . 41 ?
Ge6 Au1 Au2 54.22(3) 9 41 ?
Ge7 Au1 Au2 110.354(13) . . ?
Ge5 Au1 Au2 111.68(2) . . ?
Ge6 Au1 Au2 55.62(4) 9 . ?
Au2 Au1 Au2 103.659(11) 41 . ?
Ge7 Au1 Au3 57.729(12) . . ?
Ge5 Au1 Au3 53.25(2) . . ?
Ge6 Au1 Au3 154.39(3) 9 . ?
Au2 Au1 Au3 128.025(14) 41 . ?
Au2 Au1 Au3 128.092(15) . . ?
Ge7 Au1 Au1 145.143(7) . 28 ?
Ge5 Au1 Au1 55.910(17) . 28 ?
Ge6 Au1 Au1 57.584(7) 9 28 ?
Au2 Au1 Au1 102.267(12) 41 28 ?
Au2 Au1 Au1 58.842(8) . 28 ?
Au3 Au1 Au1 100.743(10) . 28 ?
Ge7 Au1 Au1 53.702(4) . 45 ?
Ge5 Au1 Au1 129.04(3) . 45 ?
Ge6 Au1 Au1 105.83(4) 9 45 ?
Au2 Au1 Au1 123.51(2) 41 45 ?
Au2 Au1 Au1 56.655(12) . 45 ?
Au3 Au1 Au1 92.795(10) . 45 ?
Au1 Au1 Au1 106.386(8) 28 45 ?
Ge7 Au1 Au1 53.702(4) . 41 ?
Ge5 Au1 Au1 126.82(2) . 41 ?
Ge6 Au1 Au1 105.729(15) 9 41 ?
Au2 Au1 Au1 58.890(14) 41 41 ?
Au2 Au1 Au1 121.426(18) . 41 ?
Au3 Au1 Au1 92.795(10) . 41 ?
Au1 Au1 Au1 161.143(6) 28 41 ?
Au1 Au1 Au1 85.801(16) 45 41 ?
Ge7 Au1 Ca9 84.64(2) . . ?
Ge5 Au1 Ca9 68.23(5) . . ?
Ge6 Au1 Ca9 108.78(4) 9 . ?
Au2 Au1 Ca9 162.21(3) 41 . ?
Au2 Au1 Ca9 64.36(4) . . ?
Au3 Au1 Ca9 64.27(4) . . ?
Au1 Au1 Ca9 60.61(2) 28 . ?
Au1 Au1 Ca9 62.46(4) 45 . ?
Au1 Au1 Ca9 138.05(2) 41 . ?
Ge7 Au1 Ca9 83.12(4) . 9 ?
Ge5 Au1 Ca9 66.33(5) . 9 ?
Ge6 Au1 Ca9 110.00(6) 9 9 ?
Au2 Au1 Ca9 64.80(4) 41 9 ?
Au2 Au1 Ca9 165.44(4) . 9 ?
Au3 Au1 Ca9 63.35(4) . 9 ?
Au1 Au1 Ca9 113.17(4) 28 9 ?
Au1 Au1 Ca9 136.56(4) 45 9 ?
Au1 Au1 Ca9 61.61(4) 41 9 ?
Ca9 Au1 Ca9 124.33(8) . 9 ?
Ge7 Au1 Ca9 82.36(3) . 41 ?
Ge5 Au1 Ca9 166.48(4) . 41 ?
Ge6 Au1 Ca9 65.52(4) 9 41 ?
Au2 Au1 Ca9 63.63(4) 41 41 ?
Au2 Au1 Ca9 63.55(4) . 41 ?
Au3 Au1 Ca9 140.08(4) . 41 ?
Au1 Au1 Ca9 114.37(4) 28 41 ?
Au1 Au1 Ca9 60.37(4) 45 41 ?
Au1 Au1 Ca9 58.79(4) 41 41 ?
Ca9 Au1 Ca9 116.96(5) . 41 ?
Ca9 Au1 Ca9 114.79(6) 9 41 ?
Ge6 Au2 Ge6 176.99(2) 41 9 ?
Ge6 Au2 Au2 124.98(3) 41 2_565 ?
Ge6 Au2 Au2 58.03(2) 9 2_565 ?
Ge6 Au2 Au1 62.286(15) 41 23_455 ?
Ge6 Au2 Au1 116.679(14) 9 23_455 ?
Au2 Au2 Au1 120.503(11) 2_565 23_455 ?
Ge6 Au2 Au1 62.286(15) 41 45 ?
Ge6 Au2 Au1 116.679(14) 9 45 ?
Au2 Au2 Au1 120.503(11) 2_565 45 ?
Au1 Au2 Au1 113.23(2) 23_455 45 ?
Ge6 Au2 Au1 117.30(3) 41 28 ?
Ge6 Au2 Au1 60.27(2) 9 28 ?
Au2 Au2 Au1 109.211(11) 2_565 28 ?
Au1 Au2 Au1 64.456(15) 23_455 28 ?
Au1 Au2 Au1 115.649(16) 45 28 ?
Ge6 Au2 Au1 117.30(3) 41 . ?
Ge6 Au2 Au1 60.27(2) 9 . ?
Au2 Au2 Au1 109.211(11) 2_565 . ?
Au1 Au2 Au1 115.649(16) 23_455 . ?
Au1 Au2 Au1 64.456(15) 45 . ?
Au1 Au2 Au1 62.317(16) 28 . ?
Ge6 Au2 Au4 71.70(3) 41 37 ?
Ge6 Au2 Au4 110.86(2) 9 37 ?
Au2 Au2 Au4 61.084(9) 2_565 37 ?
Au1 Au2 Au4 120.391(19) 23_455 37 ?
Au1 Au2 Au4 71.237(13) 45 37 ?
Au1 Au2 Au4 170.227(19) 28 37 ?
Au1 Au2 Au4 118.209(14) . 37 ?
Ge6 Au2 Au4 71.70(3) 41 13_455 ?
Ge6 Au2 Au4 110.86(2) 9 13_455 ?
Au2 Au2 Au4 61.084(9) 2_565 13_455 ?
Au1 Au2 Au4 71.237(13) 23_455 13_455 ?
Au1 Au2 Au4 120.391(19) 45 13_455 ?
Au1 Au2 Au4 118.209(14) 28 13_455 ?
Au1 Au2 Au4 170.227(19) . 13_455 ?
Au4 Au2 Au4 59.41(2) 37 13_455 ?
Ge6 Au2 Ca9 67.88(5) 41 . ?
Ge6 Au2 Ca9 109.11(5) 9 . ?
Au2 Au2 Ca9 167.14(4) 2_565 . ?
Au1 Au2 Ca9 63.412(19) 23_455 . ?
Au1 Au2 Ca9 63.412(19) 45 . ?
Au1 Au2 Ca9 60.23(4) 28 . ?
Au1 Au2 Ca9 60.23(4) . . ?
Au4 Au2 Ca9 129.20(3) 37 . ?
Au4 Au2 Ca9 129.20(3) 13_455 . ?
Ge6 Au2 Ca9 114.41(4) 41 41 ?
Ge6 Au2 Ca9 66.44(4) 9 41 ?
Au2 Au2 Ca9 63.93(2) 2_565 41 ?
Au1 Au2 Ca9 175.35(3) 23_455 41 ?
Au1 Au2 Ca9 62.17(3) 45 41 ?
Au1 Au2 Ca9 116.26(4) 28 41 ?
Au1 Au2 Ca9 62.33(3) . 41 ?
Au4 Au2 Ca9 59.69(4) 37 41 ?
Au4 Au2 Ca9 111.34(3) 13_455 41 ?
Ca9 Au2 Ca9 112.62(3) . 41 ?
Ge6 Au2 Ca9 114.41(4) 41 18_455 ?
Ge6 Au2 Ca9 66.44(4) 9 18_455 ?
Au2 Au2 Ca9 63.93(2) 2_565 18_455 ?
Au1 Au2 Ca9 62.17(3) 23_455 18_455 ?
Au1 Au2 Ca9 175.35(3) 45 18_455 ?
Au1 Au2 Ca9 62.33(3) 28 18_455 ?
Au1 Au2 Ca9 116.26(4) . 18_455 ?
Au4 Au2 Ca9 111.34(3) 37 18_455 ?
Au4 Au2 Ca9 59.69(4) 13_455 18_455 ?
Ca9 Au2 Ca9 112.62(3) . 18_455 ?
Ca9 Au2 Ca9 122.42(5) 41 18_455 ?
Ge5 Au3 Ge5 107.89(3) 5 . ?
Ge5 Au3 Ge5 107.89(3) 5 9 ?
Ge5 Au3 Ge5 107.89(3) . 9 ?
Ge5 Au3 Ge7 111.01(3) 5 . ?
Ge5 Au3 Ge7 111.01(3) . . ?
Ge5 Au3 Ge7 111.01(3) 9 . ?
Ge5 Au3 Au1 124.88(2) 5 . ?
Ge5 Au3 Au1 57.29(3) . . ?
Ge5 Au3 Au1 127.21(3) 9 . ?
Ge7 Au3 Au1 53.737(11) . . ?
Ge5 Au3 Au1 57.29(3) 5 5 ?
Ge5 Au3 Au1 127.21(3) . 5 ?
Ge5 Au3 Au1 124.88(2) 9 5 ?
Ge7 Au3 Au1 53.737(11) . 5 ?
Au1 Au3 Au1 88.579(16) . 5 ?
Ge5 Au3 Au1 127.21(3) 5 9 ?
Ge5 Au3 Au1 124.88(2) . 9 ?
Ge5 Au3 Au1 57.29(3) 9 9 ?
Ge7 Au3 Au1 53.737(11) . 9 ?
Au1 Au3 Au1 88.579(16) . 9 ?
Au1 Au3 Au1 88.579(16) 5 9 ?
Ge5 Au3 Ca9 169.27(5) 5 9 ?
Ge5 Au3 Ca9 66.34(5) . 9 ?
Ge5 Au3 Ca9 67.11(4) 9 9 ?
Ge7 Au3 Ca9 79.71(3) . 9 ?
Au1 Au3 Ca9 60.64(3) . 9 ?
Au1 Au3 Ca9 133.43(4) 5 9 ?
Au1 Au3 Ca9 59.05(4) 9 9 ?
Ge5 Au3 Ca9 66.34(5) 5 . ?
Ge5 Au3 Ca9 67.11(4) . . ?
Ge5 Au3 Ca9 169.27(5) 9 . ?
Ge7 Au3 Ca9 79.71(3) . . ?
Au1 Au3 Ca9 59.05(4) . . ?
Au1 Au3 Ca9 60.64(3) 5 . ?
Au1 Au3 Ca9 133.43(4) 9 . ?
Ca9 Au3 Ca9 116.879(18) 9 . ?
Ge5 Au3 Ca9 67.11(4) 5 5 ?
Ge5 Au3 Ca9 169.27(5) . 5 ?
Ge5 Au3 Ca9 66.34(5) 9 5 ?
Ge7 Au3 Ca9 79.71(3) . 5 ?
Au1 Au3 Ca9 133.43(4) . 5 ?
Au1 Au3 Ca9 59.05(4) 5 5 ?
Au1 Au3 Ca9 60.64(3) 9 5 ?
Ca9 Au3 Ca9 116.879(18) 9 5 ?
Ca9 Au3 Ca9 116.879(18) . 5 ?
Ge5 Au3 Ca8 68.99(3) 5 . ?
Ge5 Au3 Ca8 68.99(3) . . ?
Ge5 Au3 Ca8 68.99(3) 9 . ?
Ge7 Au3 Ca8 180.00(3) . . ?
Au1 Au3 Ca8 126.263(11) . . ?
Au1 Au3 Ca8 126.263(11) 5 . ?
Au1 Au3 Ca8 126.263(11) 9 . ?
Ca9 Au3 Ca8 100.29(3) 9 . ?
Ca9 Au3 Ca8 100.29(3) . . ?
Ca9 Au3 Ca8 100.29(3) 5 . ?
Ge5 Au4 Ge5 53.94(5) 34 9 ?
Ge5 Au4 Au4 153.03(3) 34 25_655 ?
Ge5 Au4 Au4 153.03(3) 9 25_655 ?
Ge5 Au4 Au2 131.371(15) 34 37 ?
Ge5 Au4 Au2 102.849(19) 9 37 ?
Au4 Au4 Au2 60.294(12) 25_655 37 ?
Ge5 Au4 Au2 102.849(19) 34 38_545 ?
Ge5 Au4 Au2 131.371(15) 9 38_545 ?
Au4 Au4 Au2 60.294(12) 25_655 38_545 ?
Au2 Au4 Au2 57.833(18) 37 38_545 ?
Ge5 Au4 Au2 102.849(19) 34 13_544 ?
Ge5 Au4 Au2 131.371(15) 9 13_544 ?
Au4 Au4 Au2 60.294(12) 25_655 13_544 ?
Au2 Au4 Au2 120.59(2) 37 13_544 ?
Au2 Au4 Au2 92.37(2) 38_545 13_544 ?
Ge5 Au4 Au2 131.371(15) 34 14_554 ?
Ge5 Au4 Au2 102.849(19) 9 14_554 ?
Au4 Au4 Au2 60.294(12) 25_655 14_554 ?
Au2 Au4 Au2 92.37(2) 37 14_554 ?
Au2 Au4 Au2 120.59(2) 38_545 14_554 ?
Au2 Au4 Au2 57.833(18) 13_544 14_554 ?
Ge5 Au4 Ca9 66.53(4) 34 6 ?
Ge5 Au4 Ca9 66.53(4) 9 6 ?
Au4 Au4 Ca9 116.54(4) 25_655 6 ?
Au2 Au4 Ca9 150.105(14) 37 6 ?
Au2 Au4 Ca9 150.105(14) 38_545 6 ?
Au2 Au4 Ca9 64.91(4) 13_544 6 ?
Au2 Au4 Ca9 64.91(4) 14_554 6 ?
Ge5 Au4 Ca9 66.53(4) 34 5 ?
Ge5 Au4 Ca9 66.53(4) 9 5 ?
Au4 Au4 Ca9 116.54(4) 25_655 5 ?
Au2 Au4 Ca9 64.91(4) 37 5 ?
Au2 Au4 Ca9 64.91(4) 38_545 5 ?
Au2 Au4 Ca9 150.105(14) 13_544 5 ?
Au2 Au4 Ca9 150.105(14) 14_554 5 ?
Ca9 Au4 Ca9 126.91(9) 6 5 ?
Ge5 Ge5 Au3 108.36(3) 26 28 ?
Ge5 Ge5 Au3 108.36(3) 26 . ?
Au3 Ge5 Au3 107.51(5) 28 . ?
Ge5 Ge5 Au1 126.48(2) 26 . ?
Au3 Ge5 Au1 123.59(5) 28 . ?
Au3 Ge5 Au1 69.46(2) . . ?
Ge5 Ge5 Au1 126.48(2) 26 28 ?
Au3 Ge5 Au1 69.46(2) 28 28 ?
Au3 Ge5 Au1 123.59(5) . 28 ?
Au1 Ge5 Au1 68.18(3) . 28 ?
Ge5 Ge5 Au4 63.03(3) 26 5 ?
Au3 Ge5 Au4 126.07(3) 28 5 ?
Au3 Ge5 Au4 126.07(3) . 5 ?
Au1 Ge5 Au4 75.87(3) . 5 ?
Au1 Ge5 Au4 75.87(3) 28 5 ?
Ge5 Ge5 Ca9 66.95(3) 26 9 ?
Au3 Ge5 Ca9 169.60(7) 28 9 ?
Au3 Ge5 Ca9 66.81(4) . 9 ?
Au1 Ge5 Ca9 63.67(3) . 9 ?
Au1 Ge5 Ca9 120.91(6) 28 9 ?
Au4 Ge5 Ca9 61.10(4) 5 9 ?
Ge5 Ge5 Ca9 66.95(3) 26 10 ?
Au3 Ge5 Ca9 66.81(4) 28 10 ?
Au3 Ge5 Ca9 169.60(7) . 10 ?
Au1 Ge5 Ca9 120.91(6) . 10 ?
Au1 Ge5 Ca9 63.67(3) 28 10 ?
Au4 Ge5 Ca9 61.10(4) 5 10 ?
Ca9 Ge5 Ca9 117.27(7) 9 10 ?
Ge5 Ge5 Ca9 169.33(5) 26 . ?
Au3 Ge5 Ca9 66.29(3) 28 . ?
Au3 Ge5 Ca9 66.29(3) . . ?
Au1 Ge5 Ca9 61.48(4) . . ?
Au1 Ge5 Ca9 61.48(4) 28 . ?
Au4 Ge5 Ca9 127.64(6) 5 . ?
Ca9 Ge5 Ca9 116.63(4) 9 . ?
Ca9 Ge5 Ca9 116.63(4) 10 . ?
Ge5 Ge5 Ca8 69.386(19) 26 . ?
Au3 Ge5 Ca8 69.06(3) 28 . ?
Au3 Ge5 Ca8 69.06(3) . . ?
Au1 Ge5 Ca8 138.50(3) . . ?
Au1 Ge5 Ca8 138.50(3) 28 . ?
Au4 Ge5 Ca8 132.42(4) 5 . ?
Ca9 Ge5 Ca8 100.55(5) 9 . ?
Ca9 Ge5 Ca8 100.55(5) 10 . ?
Ca9 Ge5 Ca8 99.94(5) . . ?
Au2 Ge6 Au2 110.05(7) 22_545 45 ?
Au2 Ge6 Au2 119.10(2) 22_545 6_556 ?
Au2 Ge6 Au2 119.10(2) 45 6_556 ?
Au2 Ge6 Au2 119.10(2) 22_545 5 ?
Au2 Ge6 Au2 119.10(2) 45 5 ?
Au2 Ge6 Au2 63.93(5) 6_556 5 ?
Au2 Ge6 Au1 115.61(4) 22_545 31_556 ?
Au2 Ge6 Au1 63.498(15) 45 31_556 ?
Au2 Ge6 Au1 64.11(2) 6_556 31_556 ?
Au2 Ge6 Au1 117.21(5) 5 31_556 ?
Au2 Ge6 Au1 63.498(15) 22_545 32 ?
Au2 Ge6 Au1 115.61(4) 45 32 ?
Au2 Ge6 Au1 117.21(5) 6_556 32 ?
Au2 Ge6 Au1 64.11(2) 5 32 ?
Au1 Ge6 Au1 178.61(7) 31_556 32 ?
Au2 Ge6 Au1 115.61(4) 22_545 5 ?
Au2 Ge6 Au1 63.498(15) 45 5 ?
Au2 Ge6 Au1 117.21(5) 6_556 5 ?
Au2 Ge6 Au1 64.11(2) 5 5 ?
Au1 Ge6 Au1 115.149(14) 31_556 5 ?
Au1 Ge6 Au1 64.833(14) 32 5 ?
Au2 Ge6 Au1 63.498(15) 22_545 6_556 ?
Au2 Ge6 Au1 115.61(4) 45 6_556 ?
Au2 Ge6 Au1 64.11(2) 6_556 6_556 ?
Au2 Ge6 Au1 117.21(5) 5 6_556 ?
Au1 Ge6 Au1 64.833(14) 31_556 6_556 ?
Au1 Ge6 Au1 115.149(14) 32 6_556 ?
Au1 Ge6 Au1 178.61(7) 5 6_556 ?
Au2 Ge6 Ca9 175.09(7) 22_545 45 ?
Au2 Ge6 Ca9 65.04(4) 45 45 ?
Au2 Ge6 Ca9 64.85(4) 6_556 45 ?
Au2 Ge6 Ca9 64.85(4) 5 45 ?
Au1 Ge6 Ca9 62.752(19) 31_556 45 ?
Au1 Ge6 Ca9 118.04(3) 32 45 ?
Au1 Ge6 Ca9 62.752(19) 5 45 ?
Au1 Ge6 Ca9 118.04(3) 6_556 45 ?
Au2 Ge6 Ca9 65.04(4) 22_545 22_545 ?
Au2 Ge6 Ca9 175.09(7) 45 22_545 ?
Au2 Ge6 Ca9 64.85(4) 6_556 22_545 ?
Au2 Ge6 Ca9 64.85(4) 5 22_545 ?
Au1 Ge6 Ca9 118.04(3) 31_556 22_545 ?
Au1 Ge6 Ca9 62.752(19) 32 22_545 ?
Au1 Ge6 Ca9 118.04(3) 5 22_545 ?
Au1 Ge6 Ca9 62.752(19) 6_556 22_545 ?
Ca9 Ge6 Ca9 119.87(10) 45 22_545 ?
Au1 Ge7 Au1 107.405(8) . 5 ?
Au1 Ge7 Au1 72.595(8) . 41 ?
Au1 Ge7 Au1 180.000(9) 5 41 ?
Au1 Ge7 Au1 180.000(15) . 37 ?
Au1 Ge7 Au1 72.595(8) 5 37 ?
Au1 Ge7 Au1 107.405(8) 41 37 ?
Au1 Ge7 Au1 107.405(8) . 9 ?
Au1 Ge7 Au1 107.405(8) 5 9 ?
Au1 Ge7 Au1 72.595(8) 41 9 ?
Au1 Ge7 Au1 72.595(8) 37 9 ?
Au1 Ge7 Au1 72.595(8) . 45 ?
Au1 Ge7 Au1 72.595(8) 5 45 ?
Au1 Ge7 Au1 107.405(8) 41 45 ?
Au1 Ge7 Au1 107.405(8) 37 45 ?
Au1 Ge7 Au1 180.0 9 45 ?
Au1 Ge7 Au3 111.466(8) . 37 ?
Au1 Ge7 Au3 111.466(8) 5 37 ?
Au1 Ge7 Au3 68.534(8) 41 37 ?
Au1 Ge7 Au3 68.534(8) 37 37 ?
Au1 Ge7 Au3 111.466(8) 9 37 ?
Au1 Ge7 Au3 68.534(8) 45 37 ?
Au1 Ge7 Au3 68.534(8) . . ?
Au1 Ge7 Au3 68.534(8) 5 . ?
Au1 Ge7 Au3 111.466(8) 41 . ?
Au1 Ge7 Au3 111.466(8) 37 . ?
Au1 Ge7 Au3 68.534(8) 9 . ?
Au1 Ge7 Au3 111.466(8) 45 . ?
Au3 Ge7 Au3 180.000(12) 37 . ?
Ge5 Ca8 Ge5 109.240(15) 33 5 ?
Ge5 Ca8 Ge5 109.240(15) 33 . ?
Ge5 Ca8 Ge5 70.760(15) 5 . ?
Ge5 Ca8 Ge5 70.760(15) 33 25 ?
Ge5 Ca8 Ge5 109.240(15) 5 25 ?
Ge5 Ca8 Ge5 180.00(4) . 25 ?
Ge5 Ca8 Ge5 41.23(4) 33 10 ?
Ge5 Ca8 Ge5 109.240(15) 5 10 ?
Ge5 Ca8 Ge5 70.760(15) . 10 ?
Ge5 Ca8 Ge5 109.240(15) 25 10 ?
Ge5 Ca8 Ge5 180.00(4) 33 9 ?
Ge5 Ca8 Ge5 70.760(15) 5 9 ?
Ge5 Ca8 Ge5 70.760(15) . 9 ?
Ge5 Ca8 Ge5 109.240(15) 25 9 ?
Ge5 Ca8 Ge5 138.77(4) 10 9 ?
Ge5 Ca8 Ge5 70.760(15) 33 29 ?
Ge5 Ca8 Ge5 180.00(4) 5 29 ?
Ge5 Ca8 Ge5 109.240(15) . 29 ?
Ge5 Ca8 Ge5 70.760(15) 25 29 ?
Ge5 Ca8 Ge5 70.760(15) 10 29 ?
Ge5 Ca8 Ge5 109.240(15) 9 29 ?
Ge5 Ca8 Ge5 109.240(15) 33 6 ?
Ge5 Ca8 Ge5 138.77(4) 5 6 ?
Ge5 Ca8 Ge5 109.240(15) . 6 ?
Ge5 Ca8 Ge5 70.760(15) 25 6 ?
Ge5 Ca8 Ge5 109.240(15) 10 6 ?
Ge5 Ca8 Ge5 70.760(15) 9 6 ?
Ge5 Ca8 Ge5 41.23(4) 29 6 ?
Ge5 Ca8 Ge5 109.240(15) 33 26 ?
Ge5 Ca8 Ge5 109.240(15) 5 26 ?
Ge5 Ca8 Ge5 41.23(4) . 26 ?
Ge5 Ca8 Ge5 138.77(4) 25 26 ?
Ge5 Ca8 Ge5 70.760(15) 10 26 ?
Ge5 Ca8 Ge5 70.760(15) 9 26 ?
Ge5 Ca8 Ge5 70.760(15) 29 26 ?
Ge5 Ca8 Ge5 70.760(15) 6 26 ?
Ge5 Ca8 Ge5 70.760(15) 33 2 ?
Ge5 Ca8 Ge5 70.760(15) 5 2 ?
Ge5 Ca8 Ge5 138.77(4) . 2 ?
Ge5 Ca8 Ge5 41.23(4) 25 2 ?
Ge5 Ca8 Ge5 109.240(15) 10 2 ?
Ge5 Ca8 Ge5 109.240(15) 9 2 ?
Ge5 Ca8 Ge5 109.240(15) 29 2 ?
Ge5 Ca8 Ge5 109.240(15) 6 2 ?
Ge5 Ca8 Ge5 180.00(4) 26 2 ?
Ge5 Ca8 Ge5 70.760(15) 33 30 ?
Ge5 Ca8 Ge5 41.23(4) 5 30 ?
Ge5 Ca8 Ge5 70.760(15) . 30 ?
Ge5 Ca8 Ge5 109.240(15) 25 30 ?
Ge5 Ca8 Ge5 70.760(15) 10 30 ?
Ge5 Ca8 Ge5 109.240(15) 9 30 ?
Ge5 Ca8 Ge5 138.77(4) 29 30 ?
Ge5 Ca8 Ge5 180.0 6 30 ?
Ge5 Ca8 Ge5 109.240(15) 26 30 ?
Ge5 Ca8 Ge5 70.760(15) 2 30 ?
Ge5 Ca8 Ge5 138.77(4) 33 34 ?
Ge5 Ca8 Ge5 70.760(15) 5 34 ?
Ge5 Ca8 Ge5 109.240(15) . 34 ?
Ge5 Ca8 Ge5 70.760(15) 25 34 ?
Ge5 Ca8 Ge5 180.00(4) 10 34 ?
Ge5 Ca8 Ge5 41.23(4) 9 34 ?
Ge5 Ca8 Ge5 109.240(15) 29 34 ?
Ge5 Ca8 Ge5 70.760(15) 6 34 ?
Ge5 Ca8 Ge5 109.240(15) 26 34 ?
Ge5 Ca8 Ge5 70.760(15) 2 34 ?
Ge5 Ca8 Ge5 109.240(15) 30 34 ?
Au4 Ca9 Au1 149.12(3) 9 . ?
Au4 Ca9 Au1 149.12(3) 9 28 ?
Au1 Ca9 Au1 58.78(4) . 28 ?
Au4 Ca9 Au1 65.44(4) 9 5 ?
Au1 Ca9 Au1 84.47(2) . 5 ?
Au1 Ca9 Au1 142.66(6) 28 5 ?
Au4 Ca9 Au1 65.44(4) 9 30 ?
Au1 Ca9 Au1 142.66(6) . 30 ?
Au1 Ca9 Au1 84.47(2) 28 30 ?
Au1 Ca9 Au1 130.53(8) 5 30 ?
Au4 Ca9 Au1 106.50(5) 9 45 ?
Au1 Ca9 Au1 58.75(3) . 45 ?
Au1 Ca9 Au1 102.28(7) 28 45 ?
Au1 Ca9 Au1 58.016(16) 5 45 ?
Au1 Ca9 Au1 145.51(8) 30 45 ?
Au4 Ca9 Au1 106.50(5) 9 23_455 ?
Au1 Ca9 Au1 102.28(7) . 23_455 ?
Au1 Ca9 Au1 58.75(3) 28 23_455 ?
Au1 Ca9 Au1 145.51(8) 5 23_455 ?
Au1 Ca9 Au1 58.016(16) 30 23_455 ?
Au1 Ca9 Au1 96.38(6) 45 23_455 ?
Au4 Ca9 Au2 140.60(8) 9 . ?
Au1 Ca9 Au2 55.41(4) . . ?
Au1 Ca9 Au2 55.41(4) 28 . ?
Au1 Ca9 Au2 110.60(4) 5 . ?
Au1 Ca9 Au2 110.60(4) 30 . ?
Au1 Ca9 Au2 52.96(3) 45 . ?
Au1 Ca9 Au2 52.96(3) 23_455 . ?
Au4 Ca9 Ge5 52.37(4) 9 30 ?
Au1 Ca9 Ge5 127.78(8) . 30 ?
Au1 Ca9 Ge5 103.20(5) 28 30 ?
Au1 Ca9 Ge5 93.93(6) 5 30 ?
Au1 Ca9 Ge5 50.00(3) 30 30 ?
Au1 Ca9 Ge5 151.70(6) 45 30 ?
Au1 Ca9 Ge5 107.27(3) 23_455 30 ?
Au2 Ca9 Ge5 155.34(4) . 30 ?
Au4 Ca9 Ge5 52.37(4) 9 5 ?
Au1 Ca9 Ge5 103.20(5) . 5 ?
Au1 Ca9 Ge5 127.78(8) 28 5 ?
Au1 Ca9 Ge5 50.00(3) 5 5 ?
Au1 Ca9 Ge5 93.93(6) 30 5 ?
Au1 Ca9 Ge5 107.27(3) 45 5 ?
Au1 Ca9 Ge5 151.70(6) 23_455 5 ?
Au2 Ca9 Ge5 155.34(4) . 5 ?
Ge5 Ca9 Ge5 46.10(5) 30 5 ?
Au4 Ca9 Au2 55.40(4) 9 45 ?
Au1 Ca9 Au2 112.11(4) . 45 ?
Au1 Ca9 Au2 143.87(8) 28 45 ?
Au1 Ca9 Au2 53.03(3) 5 45 ?
Au1 Ca9 Au2 101.36(6) 30 45 ?
Au1 Ca9 Au2 54.12(3) 45 45 ?
Au1 Ca9 Au2 93.96(6) 23_455 45 ?
Au2 Ca9 Au2 89.82(6) . 45 ?
Ge5 Ca9 Au2 107.73(7) 30 45 ?
Ge5 Ca9 Au2 87.73(5) 5 45 ?
Au4 Ca9 Au2 55.40(4) 9 46_455 ?
Au1 Ca9 Au2 143.87(8) . 46_455 ?
Au1 Ca9 Au2 112.11(4) 28 46_455 ?
Au1 Ca9 Au2 101.36(6) 5 46_455 ?
Au1 Ca9 Au2 53.03(3) 30 46_455 ?
Au1 Ca9 Au2 93.96(6) 45 46_455 ?
Au1 Ca9 Au2 54.12(3) 23_455 46_455 ?
Au2 Ca9 Au2 89.82(6) . 46_455 ?
Ge5 Ca9 Au2 87.73(5) 30 46_455 ?
Ge5 Ca9 Au2 107.73(7) 5 46_455 ?
Au2 Ca9 Au2 52.14(4) 45 46_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Ge7 2.6162(4) . ?
Au1 Ge5 2.7133(12) . ?
Au1 Ge6 2.8370(4) 9 ?
Au1 Au2 2.8679(5) 41 ?
Au1 Au2 2.9393(6) . ?
Au1 Au3 3.0196(5) . ?
Au1 Au1 3.0416(7) 28 ?
Au1 Au1 3.0975(6) 45 ?
Au1 Au1 3.0975(6) 41 ?
Au1 Ca9 3.099(2) . ?
Au1 Ca9 3.1744(11) 9 ?
Au1 Ca9 3.2128(16) 41 ?
Au2 Ge6 2.5997(12) 41 ?
Au2 Ge6 2.6963(16) 9 ?
Au2 Au2 2.8550(9) 2_565 ?
Au2 Au1 2.8679(5) 23_455 ?
Au2 Au1 2.8679(5) 45 ?
Au2 Au1 2.9393(6) 28 ?
Au2 Au4 2.9522(6) 37 ?
Au2 Au4 2.9522(6) 13_455 ?
Au2 Ca9 3.219(2) . ?
Au2 Ca9 3.248(2) 41 ?
Au2 Ca9 3.248(2) 18_455 ?
Au3 Ge5 2.5835(8) 5 ?
Au3 Ge5 2.5835(8) . ?
Au3 Ge5 2.5835(8) 9 ?
Au3 Ge7 2.7435(6) . ?
Au3 Au1 3.0196(5) 5 ?
Au3 Au1 3.0196(5) 9 ?
Au3 Ca9 3.2553(18) 9 ?
Au3 Ca9 3.2553(18) . ?
Au3 Ca9 3.2553(18) 5 ?
Au3 Ca8 3.6090(6) . ?
Au4 Ge5 2.8005(14) 34 ?
Au4 Ge5 2.8004(14) 9 ?
Au4 Au4 2.9259(14) 25_655 ?
Au4 Au2 2.9522(6) 37 ?
Au4 Au2 2.9522(6) 38_545 ?
Au4 Au2 2.9522(6) 13_544 ?
Au4 Au2 2.9522(6) 14_554 ?
Au4 Ca9 3.096(2) 6 ?
Au4 Ca9 3.096(2) 5 ?
Ge5 Ge5 2.540(2) 26 ?
Ge5 Au3 2.5835(8) 28 ?
Ge5 Au1 2.7133(12) 28 ?
Ge5 Au4 2.8005(14) 5 ?
Ge5 Ca9 3.244(2) 9 ?
Ge5 Ca9 3.244(2) 10 ?
Ge5 Ca9 3.275(3) . ?
Ge5 Ca8 3.6073(14) . ?
Ge6 Au2 2.5997(12) 22_545 ?
Ge6 Au2 2.5997(12) 45 ?
Ge6 Au2 2.6963(16) 6_556 ?
Ge6 Au2 2.6963(16) 5 ?
Ge6 Au1 2.8370(4) 31_556 ?
Ge6 Au1 2.8370(4) 32 ?
Ge6 Au1 2.8370(4) 5 ?
Ge6 Au1 2.8370(4) 6_556 ?
Ge6 Ca9 3.289(3) 45 ?
Ge6 Ca9 3.289(2) 22_545 ?
Ge7 Au1 2.6162(4) 5 ?
Ge7 Au1 2.6162(4) 41 ?
Ge7 Au1 2.6162(4) 37 ?
Ge7 Au1 2.6162(4) 9 ?
Ge7 Au1 2.6162(4) 45 ?
Ge7 Au3 2.7435(6) 37 ?
Ca8 Ge5 3.6073(14) 33 ?
Ca8 Ge5 3.6073(14) 5 ?
Ca8 Ge5 3.6073(14) 25 ?
Ca8 Ge5 3.6073(14) 10 ?
Ca8 Ge5 3.6073(14) 9 ?
Ca8 Ge5 3.6073(14) 29 ?
Ca8 Ge5 3.6073(14) 6 ?
Ca8 Ge5 3.6073(14) 26 ?
Ca8 Ge5 3.6073(14) 2 ?
Ca8 Ge5 3.6073(14) 30 ?
Ca8 Ge5 3.6073(14) 34 ?
Ca9 Au4 3.096(2) 9 ?
Ca9 Au1 3.099(2) 28 ?
Ca9 Au1 3.1744(11) 5 ?
Ca9 Au1 3.1744(11) 30 ?
Ca9 Au1 3.2128(16) 45 ?
Ca9 Au1 3.2128(16) 23_455 ?
Ca9 Ge5 3.244(2) 30 ?
Ca9 Ge5 3.244(2) 5 ?
Ca9 Au2 3.248(2) 45 ?
Ca9 Au2 3.248(2) 46_455 ?
