#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/13/4301372.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_4301372
loop_
_publ_author_name
'Susan E. Latturner'
'Daniel Bilc'
'S. D. Mahanti'
'Mercouri G. Kanatzidis'
_publ_section_title
;
R3Au6+xAl26T (R = Ca, Sr, Eu, Yb; T = Early Transition Metal): a Large
Family of Compounds with a Stuffed BaHg11 Structure Type Grown from Aluminum
Flux
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1346
_journal_page_last               1355
_journal_paper_doi               10.1021/ic801095v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Al26 Au5.9 Ca3 Cr'
_chemical_formula_weight         2035.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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            1
_cell_length_a                   8.5768(3)
_cell_length_b                   8.5768(3)
_cell_length_c                   8.5768(3)
_cell_measurement_reflns_used    7068
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      4.75
_cell_volume                     630.92(4)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Bruker SMART software (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS)'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7068
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         4.75
_exptl_absorpt_coefficient_mu    36.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       0.0124(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0298P)²+2.7860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                220
_reflns_number_total             238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801095v_si_001_01.cif
_cod_data_source_block           3sl188a
_cod_original_formula_sum        'Al26 Au5.90 Ca3 Cr'
_cod_database_code               4301372
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'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-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'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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 0.0000 0.0000 0.0000 0.00(3) Uiso 0.008(6) 48 d SP . .
Au2 Au 0.0000 0.33500(11) 0.33500(11) 0.0067(3) Uani 0.490(6) 4 d SP . .
Al2 Al 0.0000 0.3633(7) 0.3633(7) 0.006(2) Uiso 0.510(6) 4 d SP . .
Ca3 Ca 0.5000 0.0000 0.0000 0.0089(7) Uani 1 16 d S . .
Cr1 Cr 0.5000 0.5000 0.5000 0.0049(8) Uani 1 48 d S . .
Al3 Al 0.5000 0.27247(18) 0.27247(18) 0.0090(6) Uani 1 4 d S . .
Al1 Al 0.16606(18) 0.16606(18) 0.16606(18) 0.0073(7) Uani 1 6 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
Al1 Au1 Al1 180.00(12) 25 . ?
Al1 Au1 Al1 109.5 25 28 ?
Al1 Au1 Al1 70.5 . 28 ?
Al1 Au1 Al1 70.5 25 2 ?
Al1 Au1 Al1 109.5 . 2 ?
Al1 Au1 Al1 70.5 28 2 ?
Al1 Au1 Al1 109.5 25 26 ?
Al1 Au1 Al1 70.5 . 26 ?
Al1 Au1 Al1 109.5 28 26 ?
Al1 Au1 Al1 180.00(17) 2 26 ?
Al1 Au1 Al1 70.5 25 3 ?
Al1 Au1 Al1 109.5 . 3 ?
Al1 Au1 Al1 70.5 28 3 ?
Al1 Au1 Al1 109.5 2 3 ?
Al1 Au1 Al1 70.5 26 3 ?
Al1 Au1 Al1 109.5 25 27 ?
Al1 Au1 Al1 70.5 . 27 ?
Al1 Au1 Al1 109.5 28 27 ?
Al1 Au1 Al1 70.5 2 27 ?
Al1 Au1 Al1 109.5 26 27 ?
Al1 Au1 Al1 180.00(17) 3 27 ?
Al1 Au1 Al1 70.5 25 4 ?
Al1 Au1 Al1 109.5 . 4 ?
Al1 Au1 Al1 180.00(12) 28 4 ?
Al1 Au1 Al1 109.5 2 4 ?
Al1 Au1 Al1 70.5 26 4 ?
Al1 Au1 Al1 109.5 3 4 ?
Al1 Au1 Al1 70.5 27 4 ?
Al1 Au2 Al1 69.60(12) 28 . ?
Al1 Au2 Al2 129.22(9) 28 26_556 ?
Al1 Au2 Al2 129.22(9) . 26_556 ?
Al1 Au2 Al2 129.22(9) 28 2_565 ?
Al1 Au2 Al2 129.22(9) . 2_565 ?
Al2 Au2 Al2 79.3(3) 26_556 2_565 ?
Al1 Au2 Al3 131.48(6) 28 . ?
Al1 Au2 Al3 72.80(5) . . ?
Al2 Au2 Al3 98.30(7) 26_556 . ?
Al2 Au2 Al3 60.79(5) 2_565 . ?
Al1 Au2 Al3 131.48(6) 28 5 ?
Al1 Au2 Al3 72.80(5) . 5 ?
Al2 Au2 Al3 60.79(5) 26_556 5 ?
Al2 Au2 Al3 98.30(7) 2_565 5 ?
Al3 Au2 Al3 59.42(8) . 5 ?
Al1 Au2 Al3 72.80(5) 28 30 ?
Al1 Au2 Al3 131.48(6) . 30 ?
Al2 Au2 Al3 60.79(5) 26_556 30 ?
Al2 Au2 Al3 98.30(7) 2_565 30 ?
Al3 Au2 Al3 154.20(7) . 30 ?
Al3 Au2 Al3 114.15(6) 5 30 ?
Al1 Au2 Al3 72.80(5) 28 2_565 ?
Al1 Au2 Al3 131.48(6) . 2_565 ?
Al2 Au2 Al3 98.30(7) 26_556 2_565 ?
Al2 Au2 Al3 60.79(5) 2_565 2_565 ?
Al3 Au2 Al3 114.15(6) . 2_565 ?
Al3 Au2 Al3 154.20(7) 5 2_565 ?
Al3 Au2 Al3 59.42(8) 30 2_565 ?
Al1 Au2 Au2 125.50(3) 28 26_556 ?
Al1 Au2 Au2 125.50(3) . 26_556 ?
Al2 Au2 Au2 5.36(13) 26_556 26_556 ?
Al2 Au2 Au2 84.64(13) 2_565 26_556 ?
Al3 Au2 Au2 101.11(4) . 26_556 ?
Al3 Au2 Au2 59.45(2) 5 26_556 ?
Al3 Au2 Au2 59.45(2) 30 26_556 ?
Al3 Au2 Au2 101.11(4) 2_565 26_556 ?
Al1 Au2 Au2 125.50(3) 28 2_565 ?
Al1 Au2 Au2 125.50(3) . 2_565 ?
Al2 Au2 Au2 84.64(13) 26_556 2_565 ?
Al2 Au2 Au2 5.36(13) 2_565 2_565 ?
Al3 Au2 Au2 59.45(2) . 2_565 ?
Al3 Au2 Au2 101.11(4) 5 2_565 ?
Al3 Au2 Au2 101.11(4) 30 2_565 ?
Al3 Au2 Au2 59.45(2) 2_565 2_565 ?
Au2 Au2 Au2 90.0 26_556 2_565 ?
Al1 Au2 Ca3 74.67(2) 28 . ?
Al1 Au2 Ca3 74.67(2) . . ?
Al2 Au2 Ca3 148.42(12) 26_556 . ?
Al2 Au2 Ca3 69.14(14) 2_565 . ?
Al3 Au2 Ca3 66.58(4) . . ?
Al3 Au2 Ca3 122.76(3) 5 . ?
Al3 Au2 Ca3 122.76(3) 30 . ?
Al3 Au2 Ca3 66.58(4) 2_565 . ?
Au2 Au2 Ca3 153.78(2) 26_556 . ?
Au2 Au2 Ca3 63.78(2) 2_565 . ?
Al1 Au2 Ca3 74.67(2) 28 5 ?
Al1 Au2 Ca3 74.67(2) . 5 ?
Al2 Au2 Ca3 69.14(14) 26_556 5 ?
Al2 Au2 Ca3 148.42(12) 2_565 5 ?
Al3 Au2 Ca3 122.76(3) . 5 ?
Al3 Au2 Ca3 66.58(4) 5 5 ?
Al3 Au2 Ca3 66.58(4) 30 5 ?
Al3 Au2 Ca3 122.76(3) 2_565 5 ?
Au2 Au2 Ca3 63.78(2) 26_556 5 ?
Au2 Au2 Ca3 153.78(2) 2_565 5 ?
Ca3 Au2 Ca3 142.45(5) . 5 ?
Al2 Al2 Al2 90.0 26_556 2_565 ?
Al2 Al2 Au2 5.36(13) 26_556 26_556 ?
Al2 Al2 Au2 95.36(13) 2_565 26_556 ?
Al2 Al2 Au2 95.36(13) 26_556 2_565 ?
Al2 Al2 Au2 5.36(13) 2_565 2_565 ?
Au2 Al2 Au2 100.7(3) 26_556 2_565 ?
Al2 Al2 Al3 106.59(14) 26_556 . ?
Al2 Al2 Al3 64.55(12) 2_565 . ?
Au2 Al2 Al3 108.93(18) 26_556 . ?
Au2 Al2 Al3 62.96(8) 2_565 . ?
Al2 Al2 Al3 64.55(12) 26_556 5 ?
Al2 Al2 Al3 106.59(14) 2_565 5 ?
Au2 Al2 Al3 62.96(8) 26_556 5 ?
Au2 Al2 Al3 108.93(18) 2_565 5 ?
Al3 Al2 Al3 60.77(8) . 5 ?
Al2 Al2 Al3 64.55(12) 26_556 30 ?
Al2 Al2 Al3 106.59(14) 2_565 30 ?
Au2 Al2 Al3 62.96(8) 26_556 30 ?
Au2 Al2 Al3 108.93(18) 2_565 30 ?
Al3 Al2 Al3 168.3(3) . 30 ?
Al3 Al2 Al3 117.87(8) 5 30 ?
Al2 Al2 Al3 106.59(14) 26_556 2_565 ?
Al2 Al2 Al3 64.55(12) 2_565 2_565 ?
Au2 Al2 Al3 108.93(18) 26_556 2_565 ?
Au2 Al2 Al3 62.96(8) 2_565 2_565 ?
Al3 Al2 Al3 117.87(8) . 2_565 ?
Al3 Al2 Al3 168.3(3) 5 2_565 ?
Al3 Al2 Al3 60.77(8) 30 2_565 ?
Al2 Al2 Al1 127.42(4) 26_556 28 ?
Al2 Al2 Al1 127.42(4) 2_565 28 ?
Au2 Al2 Al1 123.24(7) 26_556 28 ?
Au2 Al2 Al1 123.24(7) 2_565 28 ?
Al3 Al2 Al1 121.7(2) . 28 ?
Al3 Al2 Al1 121.7(2) 5 28 ?
Al3 Al2 Al1 69.48(10) 30 28 ?
Al3 Al2 Al1 69.48(10) 2_565 28 ?
Al2 Al2 Al1 127.42(4) 26_556 . ?
Al2 Al2 Al1 127.42(4) 2_565 . ?
Au2 Al2 Al1 123.24(7) 26_556 . ?
Au2 Al2 Al1 123.24(7) 2_565 . ?
Al3 Al2 Al1 69.48(10) . . ?
Al3 Al2 Al1 69.48(10) 5 . ?
Al3 Al2 Al1 121.7(2) 30 . ?
Al3 Al2 Al1 121.7(2) 2_565 . ?
Al1 Al2 Al1 61.53(19) 28 . ?
Al2 Al2 Ca3 69.38(12) 26_556 5 ?
Al2 Al2 Ca3 159.38(12) 2_565 5 ?
Au2 Al2 Ca3 64.021(17) 26_556 5 ?
Au2 Al2 Ca3 164.7(3) 2_565 5 ?
Al3 Al2 Ca3 120.18(9) . 5 ?
Al3 Al2 Ca3 65.25(6) 5 5 ?
Al3 Al2 Ca3 65.25(6) 30 5 ?
Al3 Al2 Ca3 120.18(9) 2_565 5 ?
Al1 Al2 Ca3 69.22(12) 28 5 ?
Al1 Al2 Ca3 69.22(12) . 5 ?
Al2 Al2 Ca3 159.38(12) 26_556 . ?
Al2 Al2 Ca3 69.38(12) 2_565 . ?
Au2 Al2 Ca3 164.7(3) 26_556 . ?
Au2 Al2 Ca3 64.021(17) 2_565 . ?
Al3 Al2 Ca3 65.25(6) . . ?
Al3 Al2 Ca3 120.18(9) 5 . ?
Al3 Al2 Ca3 120.18(9) 30 . ?
Al3 Al2 Ca3 65.25(6) 2_565 . ?
Al1 Al2 Ca3 69.22(12) 28 . ?
Al1 Al2 Ca3 69.22(12) . . ?
Ca3 Al2 Ca3 131.2(2) 5 . ?
Au2 Ca3 Au2 180.0 34_565 10 ?
Au2 Ca3 Au2 101.259(18) 34_565 26 ?
Au2 Ca3 Au2 78.741(18) 10 26 ?
Au2 Ca3 Au2 78.741(18) 34_565 2_565 ?
Au2 Ca3 Au2 101.259(18) 10 2_565 ?
Au2 Ca3 Au2 180.00(5) 26 2_565 ?
Au2 Ca3 Au2 101.259(18) 34_565 . ?
Au2 Ca3 Au2 78.741(18) 10 . ?
Au2 Ca3 Au2 127.55(5) 26 . ?
Au2 Ca3 Au2 52.45(5) 2_565 . ?
Au2 Ca3 Au2 78.741(18) 34_565 25_565 ?
Au2 Ca3 Au2 101.259(18) 10 25_565 ?
Au2 Ca3 Au2 52.45(5) 26 25_565 ?
Au2 Ca3 Au2 127.55(5) 2_565 25_565 ?
Au2 Ca3 Au2 180.00(3) . 25_565 ?
Au2 Ca3 Au2 127.55(5) 34_565 33_565 ?
Au2 Ca3 Au2 52.45(5) 10 33_565 ?
Au2 Ca3 Au2 101.259(18) 26 33_565 ?
Au2 Ca3 Au2 78.741(18) 2_565 33_565 ?
Au2 Ca3 Au2 101.259(18) . 33_565 ?
Au2 Ca3 Au2 78.741(18) 25_565 33_565 ?
Au2 Ca3 Au2 52.45(5) 34_565 9 ?
Au2 Ca3 Au2 127.55(5) 10 9 ?
Au2 Ca3 Au2 78.741(18) 26 9 ?
Au2 Ca3 Au2 101.259(18) 2_565 9 ?
Au2 Ca3 Au2 78.741(18) . 9 ?
Au2 Ca3 Au2 101.259(18) 25_565 9 ?
Au2 Ca3 Au2 180.0 33_565 9 ?
Au2 Ca3 Al3 50.629(9) 34_565 . ?
Au2 Ca3 Al3 129.371(9) 10 . ?
Au2 Ca3 Al3 129.371(9) 26 . ?
Au2 Ca3 Al3 50.629(9) 2_565 . ?
Au2 Ca3 Al3 50.629(9) . . ?
Au2 Ca3 Al3 129.371(9) 25_565 . ?
Au2 Ca3 Al3 129.371(9) 33_565 . ?
Au2 Ca3 Al3 50.629(9) 9 . ?
Au2 Ca3 Al3 129.371(9) 34_565 25_565 ?
Au2 Ca3 Al3 50.629(9) 10 25_565 ?
Au2 Ca3 Al3 50.629(9) 26 25_565 ?
Au2 Ca3 Al3 129.371(9) 2_565 25_565 ?
Au2 Ca3 Al3 129.371(9) . 25_565 ?
Au2 Ca3 Al3 50.629(9) 25_565 25_565 ?
Au2 Ca3 Al3 50.629(9) 33_565 25_565 ?
Au2 Ca3 Al3 129.371(9) 9 25_565 ?
Al3 Ca3 Al3 180.0 . 25_565 ?
Au2 Ca3 Al3 50.629(9) 34_565 26 ?
Au2 Ca3 Al3 129.371(9) 10 26 ?
Au2 Ca3 Al3 50.629(9) 26 26 ?
Au2 Ca3 Al3 129.371(9) 2_565 26 ?
Au2 Ca3 Al3 129.371(9) . 26 ?
Au2 Ca3 Al3 50.629(9) 25_565 26 ?
Au2 Ca3 Al3 129.371(9) 33_565 26 ?
Au2 Ca3 Al3 50.629(9) 9 26 ?
Al3 Ca3 Al3 90.0 . 26 ?
Al3 Ca3 Al3 90.0 25_565 26 ?
Au2 Ca3 Al3 129.371(9) 34_565 2_565 ?
Au2 Ca3 Al3 50.629(9) 10 2_565 ?
Au2 Ca3 Al3 129.371(9) 26 2_565 ?
Au2 Ca3 Al3 50.629(9) 2_565 2_565 ?
Au2 Ca3 Al3 50.629(9) . 2_565 ?
Au2 Ca3 Al3 129.371(9) 25_565 2_565 ?
Au2 Ca3 Al3 50.629(9) 33_565 2_565 ?
Au2 Ca3 Al3 129.371(9) 9 2_565 ?
Al3 Ca3 Al3 90.0 . 2_565 ?
Al3 Ca3 Al3 90.0 25_565 2_565 ?
Al3 Ca3 Al3 180.0 26 2_565 ?
Al3 Cr1 Al3 180.0 33_666 9 ?
Al3 Cr1 Al3 60.0 33_666 25_666 ?
Al3 Cr1 Al3 120.0 9 25_666 ?
Al3 Cr1 Al3 60.0 33_666 29_666 ?
Al3 Cr1 Al3 120.0 9 29_666 ?
Al3 Cr1 Al3 60.0 25_666 29_666 ?
Al3 Cr1 Al3 120.0 33_666 5 ?
Al3 Cr1 Al3 60.0 9 5 ?
Al3 Cr1 Al3 120.0 25_666 5 ?
Al3 Cr1 Al3 180.0 29_666 5 ?
Al3 Cr1 Al3 120.0 33_666 . ?
Al3 Cr1 Al3 60.0 9 . ?
Al3 Cr1 Al3 180.0 25_666 . ?
Al3 Cr1 Al3 120.0 29_666 . ?
Al3 Cr1 Al3 60.0 5 . ?
Al3 Cr1 Al3 90.0 33_666 34_565 ?
Al3 Cr1 Al3 90.0 9 34_565 ?
Al3 Cr1 Al3 120.0 25_666 34_565 ?
Al3 Cr1 Al3 60.0 29_666 34_565 ?
Al3 Cr1 Al3 120.0 5 34_565 ?
Al3 Cr1 Al3 60.0 . 34_565 ?
Al3 Cr1 Al3 60.0 33_666 6_566 ?
Al3 Cr1 Al3 120.0 9 6_566 ?
Al3 Cr1 Al3 120.0 25_666 6_566 ?
Al3 Cr1 Al3 90.0 29_666 6_566 ?
Al3 Cr1 Al3 90.0 5 6_566 ?
Al3 Cr1 Al3 60.0 . 6_566 ?
Al3 Cr1 Al3 60.0 34_565 6_566 ?
Al3 Cr1 Al3 120.0 33_666 30_655 ?
Al3 Cr1 Al3 60.0 9 30_655 ?
Al3 Cr1 Al3 60.0 25_666 30_655 ?
Al3 Cr1 Al3 90.0 29_666 30_655 ?
Al3 Cr1 Al3 90.0 5 30_655 ?
Al3 Cr1 Al3 120.0 . 30_655 ?
Al3 Cr1 Al3 120.0 34_565 30_655 ?
Al3 Cr1 Al3 180.0 6_566 30_655 ?
Al3 Cr1 Al3 120.0 33_666 2_665 ?
Al3 Cr1 Al3 60.0 9 2_665 ?
Al3 Cr1 Al3 90.0 25_666 2_665 ?
Al3 Cr1 Al3 60.0 29_666 2_665 ?
Al3 Cr1 Al3 120.0 5 2_665 ?
Al3 Cr1 Al3 90.0 . 2_665 ?
Al3 Cr1 Al3 60.0 34_565 2_665 ?
Al3 Cr1 Al3 120.0 6_566 2_665 ?
Al3 Cr1 Al3 60.0 30_655 2_665 ?
Al3 Cr1 Al3 60.0 33_666 26_556 ?
Al3 Cr1 Al3 120.0 9 26_556 ?
Al3 Cr1 Al3 90.0 25_666 26_556 ?
Al3 Cr1 Al3 120.0 29_666 26_556 ?
Al3 Cr1 Al3 60.0 5 26_556 ?
Al3 Cr1 Al3 90.0 . 26_556 ?
Al3 Cr1 Al3 120.0 34_565 26_556 ?
Al3 Cr1 Al3 60.0 6_566 26_556 ?
Al3 Cr1 Al3 120.0 30_655 26_556 ?
Al3 Cr1 Al3 180.0 2_665 26_556 ?
Al3 Cr1 Al3 90.0 33_666 10_656 ?
Al3 Cr1 Al3 90.0 9 10_656 ?
Al3 Cr1 Al3 60.0 25_666 10_656 ?
Al3 Cr1 Al3 120.0 29_666 10_656 ?
Al3 Cr1 Al3 60.0 5 10_656 ?
Al3 Cr1 Al3 120.0 . 10_656 ?
Al3 Cr1 Al3 180.0 34_565 10_656 ?
Al3 Cr1 Al3 120.0 6_566 10_656 ?
Al3 Cr1 Al3 60.0 30_655 10_656 ?
Al3 Cr1 Al3 120.0 2_665 10_656 ?
Al3 Cr1 Al3 60.0 26_556 10_656 ?
Al2 Al3 Al2 107.7(3) . 9 ?
Al2 Al3 Al2 132.37(19) . 34_565 ?
Al2 Al3 Al2 50.9(2) 9 34_565 ?
Al2 Al3 Al2 50.9(2) . 2_565 ?
Al2 Al3 Al2 132.37(19) 9 2_565 ?
Al2 Al3 Al2 107.7(3) 34_565 2_565 ?
Al2 Al3 Al3 155.45(16) . 34_565 ?
Al2 Al3 Al3 95.85(17) 9 34_565 ?
Al2 Al3 Al3 59.62(4) 34_565 34_565 ?
Al2 Al3 Al3 107.57(9) 2_565 34_565 ?
Al2 Al3 Al3 95.85(17) . 6_566 ?
Al2 Al3 Al3 155.45(16) 9 6_566 ?
Al2 Al3 Al3 107.57(9) 34_565 6_566 ?
Al2 Al3 Al3 59.62(4) 2_565 6_566 ?
Al3 Al3 Al3 60.0 34_565 6_566 ?
Al2 Al3 Cr1 113.81(10) . . ?
Al2 Al3 Cr1 113.81(10) 9 . ?
Al2 Al3 Cr1 113.81(10) 34_565 . ?
Al2 Al3 Cr1 113.81(10) 2_565 . ?
Al3 Al3 Cr1 60.0 34_565 . ?
Al3 Al3 Cr1 60.0 6_566 . ?
Al2 Al3 Al3 107.57(9) . 9 ?
Al2 Al3 Al3 59.62(4) 9 9 ?
Al2 Al3 Al3 95.85(17) 34_565 9 ?
Al2 Al3 Al3 155.45(16) 2_565 9 ?
Al3 Al3 Al3 90.0 34_565 9 ?
Al3 Al3 Al3 120.0 6_566 9 ?
Cr1 Al3 Al3 60.0 . 9 ?
Al2 Al3 Al3 59.62(4) . 5 ?
Al2 Al3 Al3 107.57(9) 9 5 ?
Al2 Al3 Al3 155.45(17) 34_565 5 ?
Al2 Al3 Al3 95.85(17) 2_565 5 ?
Al3 Al3 Al3 120.0 34_565 5 ?
Al3 Al3 Al3 90.0 6_566 5 ?
Cr1 Al3 Al3 60.0 . 5 ?
Al3 Al3 Al3 60.0 9 5 ?
Al2 Al3 Au2 100.73(19) . 9 ?
Al2 Al3 Au2 7.05(16) 9 9 ?
Al2 Al3 Au2 56.25(12) 34_565 9 ?
Al2 Al3 Au2 128.55(11) 2_565 9 ?
Al3 Al3 Au2 102.90(3) 34_565 9 ?
Al3 Al3 Au2 162.35(3) 6_566 9 ?
Cr1 Al3 Au2 117.21(4) . 9 ?
Al3 Al3 Au2 60.29(4) 9 9 ?
Al3 Al3 Au2 103.54(2) 5 9 ?
Al2 Al3 Au2 7.05(16) . . ?
Al2 Al3 Au2 100.73(19) 9 . ?
Al2 Al3 Au2 128.55(11) 34_565 . ?
Al2 Al3 Au2 56.25(12) 2_565 . ?
Al3 Al3 Au2 162.35(3) 34_565 . ?
Al3 Al3 Au2 102.90(3) 6_566 . ?
Cr1 Al3 Au2 117.21(4) . . ?
Al3 Al3 Au2 103.54(2) 9 . ?
Al3 Al3 Au2 60.29(4) 5 . ?
Au2 Al3 Au2 93.73(7) 9 . ?
Al2 Al3 Au2 56.25(12) . 2_565 ?
Al2 Al3 Au2 128.55(11) 9 2_565 ?
Al2 Al3 Au2 100.73(19) 34_565 2_565 ?
Al2 Al3 Au2 7.05(15) 2_565 2_565 ?
Al3 Al3 Au2 103.54(2) 34_565 2_565 ?
Al3 Al3 Au2 60.29(4) 6_566 2_565 ?
Cr1 Al3 Au2 117.21(4) . 2_565 ?
Al3 Al3 Au2 162.35(3) 9 2_565 ?
Al3 Al3 Au2 102.90(3) 5 2_565 ?
Au2 Al3 Au2 125.57(9) 9 2_565 ?
Au2 Al3 Au2 61.10(4) . 2_565 ?
Au1 Al1 Au2 109.94(6) . . ?
Au1 Al1 Au2 109.94(6) . 9 ?
Au2 Al1 Au2 109.00(6) . 9 ?
Au1 Al1 Au2 109.94(6) . 5 ?
Au2 Al1 Au2 109.00(6) . 5 ?
Au2 Al1 Au2 109.00(6) 9 5 ?
Au1 Al1 Al2 113.97(9) . 9 ?
Au2 Al1 Al2 106.92(7) . 9 ?
Au2 Al1 Al2 4.04(8) 9 9 ?
Au2 Al1 Al2 106.92(7) 5 9 ?
Au1 Al1 Al2 113.97(9) . 5 ?
Au2 Al1 Al2 106.92(7) . 5 ?
Au2 Al1 Al2 106.92(7) 9 5 ?
Au2 Al1 Al2 4.04(8) 5 5 ?
Al2 Al1 Al2 104.62(11) 9 5 ?
Au1 Al1 Al2 113.97(9) . . ?
Au2 Al1 Al2 4.04(8) . . ?
Au2 Al1 Al2 106.92(7) 9 . ?
Au2 Al1 Al2 106.92(7) 5 . ?
Al2 Al1 Al2 104.62(11) 9 . ?
Al2 Al1 Al2 104.62(11) 5 . ?
Au1 Al1 Al1 54.7 . 28 ?
Au2 Al1 Al1 55.20(6) . 28 ?
Au2 Al1 Al1 125.50(3) 9 28 ?
Au2 Al1 Al1 125.50(3) 5 28 ?
Al2 Al1 Al1 127.42(4) 9 28 ?
Al2 Al1 Al1 127.42(4) 5 28 ?
Al2 Al1 Al1 59.24(9) . 28 ?
Au1 Al1 Al1 54.7 . 27 ?
Au2 Al1 Al1 125.50(3) . 27 ?
Au2 Al1 Al1 125.50(3) 9 27 ?
Au2 Al1 Al1 55.20(6) 5 27 ?
Al2 Al1 Al1 127.42(4) 9 27 ?
Al2 Al1 Al1 59.24(9) 5 27 ?
Al2 Al1 Al1 127.42(4) . 27 ?
Al1 Al1 Al1 90.0 28 27 ?
Au1 Al1 Al1 54.7 . 26 ?
Au2 Al1 Al1 125.50(3) . 26 ?
Au2 Al1 Al1 55.20(6) 9 26 ?
Au2 Al1 Al1 125.50(3) 5 26 ?
Al2 Al1 Al1 59.24(9) 9 26 ?
Al2 Al1 Al1 127.42(4) 5 26 ?
Al2 Al1 Al1 127.42(4) . 26 ?
Al1 Al1 Al1 90.0 28 26 ?
Al1 Al1 Al1 90.0 27 26 ?
Au1 Al1 Ca3 90.15(4) . . ?
Au2 Al1 Ca3 61.906(7) . . ?
Au2 Al1 Ca3 61.906(7) 9 . ?
Au2 Al1 Ca3 159.92(10) 5 . ?
Al2 Al1 Ca3 62.75(2) 9 . ?
Al2 Al1 Ca3 155.88(12) 5 . ?
Al2 Al1 Ca3 62.75(2) . . ?
Al1 Al1 Ca3 66.00(3) 28 . ?
Al1 Al1 Ca3 144.88(4) 27 . ?
Al1 Al1 Ca3 66.00(3) 26 . ?
Au1 Al1 Ca3 90.15(4) . 9 ?
Au2 Al1 Ca3 159.92(10) . 9 ?
Au2 Al1 Ca3 61.906(7) 9 9 ?
Au2 Al1 Ca3 61.906(7) 5 9 ?
Al2 Al1 Ca3 62.75(2) 9 9 ?
Al2 Al1 Ca3 62.75(2) 5 9 ?
Al2 Al1 Ca3 155.88(12) . 9 ?
Al1 Al1 Ca3 144.88(4) 28 9 ?
Al1 Al1 Ca3 66.00(3) 27 9 ?
Al1 Al1 Ca3 66.00(3) 26 9 ?
Ca3 Al1 Ca3 120.0 . 9 ?
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 Al1 2.467(3) 25 ?
Au1 Al1 2.467(3) . ?
Au1 Al1 2.467(3) 28 ?
Au1 Al1 2.467(3) 2 ?
Au1 Al1 2.467(3) 26 ?
Au1 Al1 2.467(3) 3 ?
Au1 Al1 2.467(3) 27 ?
Au1 Al1 2.467(3) 4 ?
Au2 Al1 2.4955(14) 28 ?
Au2 Al1 2.4955(14) . ?
Au2 Al2 2.599(6) 26_556 ?
Au2 Al2 2.599(6) 2_565 ?
Au2 Al3 2.7842(11) . ?
Au2 Al3 2.7842(11) 5 ?
Au2 Al3 2.7842(11) 30 ?
Au2 Al3 2.7842(11) 2_565 ?
Au2 Au2 2.8304(19) 26_556 ?
Au2 Au2 2.8304(19) 2_565 ?
Au2 Ca3 3.2028(4) . ?
Au2 Ca3 3.2028(4) 5 ?
Al2 Al2 2.345(11) 26_556 ?
Al2 Al2 2.345(11) 2_565 ?
Al2 Au2 2.599(6) 26_556 ?
Al2 Au2 2.599(6) 2_565 ?
Al2 Al3 2.7281(13) . ?
Al2 Al3 2.7281(13) 5 ?
Al2 Al3 2.7281(13) 30 ?
Al2 Al3 2.7281(13) 2_565 ?
Al2 Al1 2.784(7) 28 ?
Al2 Al1 2.784(7) . ?
Al2 Ca3 3.329(3) 5 ?
Al2 Ca3 3.329(3) . ?
Ca3 Au2 3.2028(4) 34_565 ?
Ca3 Au2 3.2028(4) 10 ?
Ca3 Au2 3.2028(4) 26 ?
Ca3 Au2 3.2028(4) 2_565 ?
Ca3 Au2 3.2028(4) 25_565 ?
Ca3 Au2 3.2028(4) 33_565 ?
Ca3 Au2 3.2028(4) 9 ?
Ca3 Al3 3.305(2) . ?
Ca3 Al3 3.305(2) 25_565 ?
Ca3 Al3 3.305(2) 26 ?
Ca3 Al3 3.305(2) 2_565 ?
Cr1 Al3 2.760(2) 33_666 ?
Cr1 Al3 2.760(2) 9 ?
Cr1 Al3 2.760(2) 25_666 ?
Cr1 Al3 2.760(2) 29_666 ?
Cr1 Al3 2.760(2) 5 ?
Cr1 Al3 2.760(2) . ?
Cr1 Al3 2.760(2) 34_565 ?
Cr1 Al3 2.760(2) 6_566 ?
Cr1 Al3 2.760(2) 30_655 ?
Cr1 Al3 2.760(2) 2_665 ?
Cr1 Al3 2.760(2) 26_556 ?
Cr1 Al3 2.760(2) 10_656 ?
Al3 Al2 2.7281(13) 9 ?
Al3 Al2 2.7281(13) 34_565 ?
Al3 Al2 2.7281(13) 2_565 ?
Al3 Al3 2.760(2) 34_565 ?
Al3 Al3 2.760(2) 6_566 ?
Al3 Al3 2.760(2) 9 ?
Al3 Al3 2.760(2) 5 ?
Al3 Au2 2.7842(11) 9 ?
Al3 Au2 2.7842(11) 2_565 ?
Al1 Au2 2.4955(14) 9 ?
Al1 Au2 2.4955(14) 5 ?
Al1 Al2 2.784(7) 9 ?
Al1 Al2 2.784(7) 5 ?
Al1 Al1 2.848(3) 28 ?
Al1 Al1 2.848(3) 27 ?
Al1 Al1 2.848(3) 26 ?
Al1 Ca3 3.50148(12) 9 ?
