 
data_v272_0m
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Au3.56 Ba Ga8.44' 
_chemical_formula_weight          1426.98

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ga'  'Ga'   0.2307   1.6083
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ba'  'Ba'  -0.3244   2.2819
 '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'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            140
_space_group_name_H-M_alt         'I 4/m c m'
_space_group_name_Hall            '-I 4 2c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 '-x, y, -z+1/2'
 'x, -y, -z+1/2'
 'y, x, -z+1/2'
 '-y, -x, -z+1/2'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1'
 'x+1/2, -y+1/2, -z+1'
 'y+1/2, x+1/2, -z+1'
 '-y+1/2, -x+1/2, -z+1'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 'x, -y, z-1/2'
 '-x, y, z-1/2'
 '-y, -x, z-1/2'
 'y, x, z-1/2'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
 
_cell_length_a                    8.771(8)
_cell_length_b                    8.771(8)
_cell_length_c                    26.13(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2010(4)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     5122
_cell_measurement_theta_min       4.211
_cell_measurement_theta_max       24.963
 
_exptl_crystal_description        'irregular fragment'
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     9.431          
_exptl_crystal_F_000              4797
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.1
_exptl_absorpt_coefficient_mu     77.729
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.02
_exptl_absorpt_correction_T_max   0.07
_exptl_absorpt_process_details    'Blessing, 1995'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker Venture'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             5122
_diffrn_reflns_av_unetI/netI      0.0607
_diffrn_reflns_av_R_equivalents   0.1182
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          4.211
_diffrn_reflns_theta_max          24.963
_diffrn_reflns_theta_full         24.963
_diffrn_measured_fraction_theta_max   0.963
_diffrn_measured_fraction_theta_full  0.963
_diffrn_reflns_Laue_measured_fraction_max    0.963
_diffrn_reflns_Laue_measured_fraction_full   0.963
_diffrn_reflns_point_group_measured_fraction_max   0.963
_diffrn_reflns_point_group_measured_fraction_full  0.963
_reflns_number_total              489
_reflns_number_gt                 354
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0483P)²+1211.8193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.00026(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          489
_refine_ls_number_parameters      52
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0937
_refine_ls_R_factor_gt            0.0672
_refine_ls_wR_factor_ref          0.1602
_refine_ls_wR_factor_gt           0.1437
_refine_ls_goodness_of_fit_ref    1.106
_refine_ls_restrained_S_all       1.106
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.2500 0.0148(13) Uani 1 8 d S T P . .
Ba2 Ba 0.5000 0.5000 0.0000 0.0186(14) Uani 1 8 d S T P . .
Au1 Au 0.33244(15) 0.16756(15) 0.19023(7) 0.0121(8) Uani 1 2 d S T P . .
Au2 Au 0.836(3) 0.664(3) -0.0512(12) 0.010(6) Uani 0.30(15) 2 d S T P . .
Ga2 Ga 0.836(3) 0.664(3) -0.0512(12) 0.010(6) Uani 0.20(15) 2 d S T P . .
Au3 Au 0.871(9) 0.629(9) -0.0444(13) 0.026(12) Uani 0.05(15) 2 d S T P . .
Ga3 Ga 0.871(9) 0.629(9) -0.0444(13) 0.026(12) Uani 0.45(15) 2 d S T P . .
Au4 Au 0.6678(6) 0.8322(6) -0.0693(3) 0.019(3) Uani 0.25(3) 2 d S T P . .
Ga4 Ga 0.6678(6) 0.8322(6) -0.0693(3) 0.019(3) Uani 0.25(3) 2 d S T P . .
Au5 Au 0.6339(12) 0.8661(12) -0.0342(9) 0.037(9) Uani 0.01(3) 2 d S T P . .
Ga5 Ga 0.6339(12) 0.8661(12) -0.0342(9) 0.037(9) Uani 0.49(3) 2 d S T P . .
Au6 Au 0.0535(4) 0.2006(4) 0.12864(13) 0.0157(16) Uani 0.085(17) 1 d . . P . .
Ga6 Ga 0.0535(4) 0.2006(4) 0.12864(13) 0.0157(16) Uani 0.915(17) 1 d . . P . .
Ga7 Ga 0.3789(4) 0.1211(4) 0.2889(2) 0.0121(8) Uani 1 2 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Ba1 Au1 3.619(3) 2 ?
Ba1 Au1 3.619(3) 25 ?
Ba1 Au1 3.619(3) 28_545 ?
Ba1 Au1 3.619(3) 4 ?
Ba1 Au1 3.619(3) 26_445 ?
Ba1 Au1 3.619(3) 27_455 ?
Ba1 Au1 3.619(3) 3 ?
Ba1 Au1 3.620(3) . ?
Ba1 Ga7 3.634(4) 26_445 ?
Ba1 Ga7 3.634(4) . ?
Ba1 Ga7 3.634(4) 27_455 ?
Ba1 Ga7 3.634(4) 2 ?
Ba2 Au5 3.534(8) . ?
Ba2 Ga5 3.534(8) 18 ?
Ba2 Ga5 3.534(8) 2_665 ?
Ba2 Au5 3.534(8) 18 ?
Ba2 Au5 3.534(8) 2_665 ?
Ba2 Ga5 3.534(8) 17_665 ?
Ba2 Au5 3.534(8) 17_665 ?
Ba2 Ga5 3.534(8) 19_565 ?
Ba2 Ga5 3.534(8) 3_655 ?
Ba2 Au5 3.534(8) 19_565 ?
Ba2 Au5 3.534(8) 3_655 ?
Au1 Ga7 2.621(4) 27 ?
Au1 Ga7 2.621(4) 28_545 ?
Au1 Ga7 2.643(6) . ?
Au1 Ga7 2.678(6) 25 ?
Au1 Ga6 2.773(4) 4 ?
Au1 Au6 2.773(4) 4 ?
Au1 Ga6 2.773(4) 29 ?
Au1 Au6 2.773(4) 29 ?
Au1 Ga6 2.943(4) 31 ?
Au1 Au6 2.943(4) 31 ?
Au1 Au6 2.943(4) . ?
Au2 Au4 2.14(4) . ?
Au2 Ga3 2.53(4) 18 ?
Au2 Au3 2.53(4) 18 ?
Au2 Ga6 2.54(3) 15_554 ?
Au2 Au6 2.54(3) 15_554 ?
Au2 Ga6 2.54(3) 17_665 ?
Au2 Au6 2.54(3) 17_665 ?
Au2 Au5 2.54(3) . ?
Au2 Ga5 2.66(3) 3_755 ?
Au2 Au5 2.66(3) 3_755 ?
Au3 Ga3 2.32(7) 18 ?
Au3 Au3 2.32(7) 18 ?
Au3 Ga5 2.32(8) 3_755 ?
Au3 Au5 2.32(8) 3_755 ?
Au3 Ga5 2.32(8) 4_565 ?
Au3 Au5 2.32(8) 4_565 ?
Au3 Ga2 2.53(4) 18 ?
Au3 Au2 2.53(4) 18 ?
Au3 Au4 2.60(12) . ?
Au3 Ga4 2.71(7) 4_565 ?
Au3 Au4 2.71(7) 4_565 ?
Au4 Au5 1.008(19) . ?
Au4 Ga3 2.71(7) 4_575 ?
Au4 Au3 2.71(7) 4_575 ?
Au4 Ga3 2.71(7) 3_655 ?
Au4 Au3 2.71(7) 3_655 ?
Au4 Ga5 2.74(3) 18 ?
Au4 Au5 2.74(3) 18 ?
Au5 Ga5 1.79(5) 18 ?
Au5 Au5 1.79(5) 18 ?
Au5 Ga3 2.32(8) 3_655 ?
Au5 Au3 2.32(8) 3_655 ?
Au5 Ga3 2.32(8) 4_575 ?
Au5 Au3 2.32(8) 4_575 ?
Au5 Au2 2.66(3) 3_655 ?
Au5 Ga2 2.66(3) 3_655 ?
Au6 Ga2 2.54(3) 17_665 ?
Au6 Au2 2.54(3) 17_665 ?
Au6 Ga6 2.575(5) 3 ?
Au6 Au6 2.575(5) 3 ?
Au6 Ga6 2.575(5) 4 ?
Au6 Au6 2.575(5) 4 ?
Au6 Ga7 2.727(6) 25 ?
Au6 Ga4 2.740(6) 19_465 ?
Au6 Au4 2.740(6) 19_465 ?
Au6 Au3 2.74(4) 17_665 ?
Au6 Ga3 2.74(4) 17_665 ?
Au6 Au1 2.773(4) 3 ?
Ga7 Au1 2.621(4) 27 ?
Ga7 Au1 2.621(4) 28_545 ?
Ga7 Au1 2.678(6) 25 ?
Ga7 Ga6 2.727(6) 25 ?
Ga7 Au6 2.727(6) 25 ?
Ga7 Ga6 2.727(6) 7 ?
Ga7 Au6 2.727(6) 7 ?
Ga7 Ga7 2.941(10) 28_545 ?
Ga7 Ga7 2.941(10) 27 ?
Ga7 Ga7 3.003(11) 2_655 ?
 
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
Au1 Ba1 Au1 147.18(6) 2 25 ?
Au1 Ba1 Au1 132.09(6) 2 28_545 ?
Au1 Ba1 Au1 79.27(3) 25 28_545 ?
Au1 Ba1 Au1 79.27(3) 2 4 ?
Au1 Ba1 Au1 132.09(6) 25 4 ?
Au1 Ba1 Au1 62.10(7) 28_545 4 ?
Au1 Ba1 Au1 62.10(7) 2 26_445 ?
Au1 Ba1 Au1 128.87(8) 25 26_445 ?
Au1 Ba1 Au1 79.27(3) 28_545 26_445 ?
Au1 Ba1 Au1 72.67(7) 4 26_445 ?
Au1 Ba1 Au1 72.67(7) 2 27_455 ?
Au1 Ba1 Au1 79.27(3) 25 27_455 ?
Au1 Ba1 Au1 128.87(8) 28_545 27_455 ?
Au1 Ba1 Au1 147.18(6) 4 27_455 ?
Au1 Ba1 Au1 79.27(3) 26_445 27_455 ?
Au1 Ba1 Au1 79.27(3) 2 3 ?
Au1 Ba1 Au1 72.67(7) 25 3 ?
Au1 Ba1 Au1 147.18(6) 28_545 3 ?
Au1 Ba1 Au1 128.87(8) 4 3 ?
Au1 Ba1 Au1 132.09(6) 26_445 3 ?
Au1 Ba1 Au1 62.10(7) 27_455 3 ?
Au1 Ba1 Au1 128.87(8) 2 . ?
Au1 Ba1 Au1 62.10(7) 25 . ?
Au1 Ba1 Au1 72.67(7) 28_545 . ?
Au1 Ba1 Au1 79.27(3) 4 . ?
Au1 Ba1 Au1 147.18(6) 26_445 . ?
Au1 Ba1 Au1 132.09(6) 27_455 . ?
Au1 Ba1 Au1 79.27(3) 3 . ?
Au1 Ba1 Ga7 43.33(9) 2 26_445 ?
Au1 Ba1 Ga7 167.44(9) 25 26_445 ?
Au1 Ba1 Ga7 89.13(9) 28_545 26_445 ?
Au1 Ba1 Ga7 42.37(7) 4 26_445 ?
Au1 Ba1 Ga7 42.73(10) 26_445 26_445 ?
Au1 Ba1 Ga7 104.88(8) 27_455 26_445 ?
Au1 Ba1 Ga7 119.82(10) 3 26_445 ?
Au1 Ba1 Ga7 119.07(8) . 26_445 ?
Au1 Ba1 Ga7 167.44(9) 2 . ?
Au1 Ba1 Ga7 43.33(9) 25 . ?
Au1 Ba1 Ga7 42.37(7) 28_545 . ?
Au1 Ba1 Ga7 89.13(9) 4 . ?
Au1 Ba1 Ga7 119.07(8) 26_445 . ?
Au1 Ba1 Ga7 119.82(10) 27_455 . ?
Au1 Ba1 Ga7 104.88(8) 3 . ?
Au1 Ba1 Ga7 42.73(10) . . ?
Ga7 Ba1 Ga7 127.78(15) 26_445 . ?
Au1 Ba1 Ga7 42.37(7) 2 27_455 ?
Au1 Ba1 Ga7 104.88(8) 25 27_455 ?
Au1 Ba1 Ga7 167.44(9) 28_545 27_455 ?
Au1 Ba1 Ga7 119.07(8) 4 27_455 ?
Au1 Ba1 Ga7 89.13(9) 26_445 27_455 ?
Au1 Ba1 Ga7 42.73(10) 27_455 27_455 ?
Au1 Ba1 Ga7 43.33(9) 3 27_455 ?
Au1 Ba1 Ga7 119.82(10) . 27_455 ?
Ga7 Ba1 Ga7 85.51(5) 26_445 27_455 ?
Ga7 Ba1 Ga7 146.03(15) . 27_455 ?
Au1 Ba1 Ga7 42.73(10) 2 2 ?
Au1 Ba1 Ga7 119.07(8) 25 2 ?
Au1 Ba1 Ga7 119.82(10) 28_545 2 ?
Au1 Ba1 Ga7 104.88(8) 4 2 ?
Au1 Ba1 Ga7 43.33(9) 26_445 2 ?
Au1 Ba1 Ga7 42.37(7) 27_455 2 ?
Au1 Ba1 Ga7 89.13(9) 3 2 ?
Au1 Ba1 Ga7 167.44(9) . 2 ?
Ga7 Ba1 Ga7 62.87(14) 26_445 2 ?
Ga7 Ba1 Ga7 147.49(17) . 2 ?
Ga7 Ba1 Ga7 47.73(18) 27_455 2 ?
Au5 Ba2 Ga5 29.3 . 18 ?
Au5 Ba2 Ga5 150.7 . 2_665 ?
Ga5 Ba2 Ga5 180.0(7) 18 2_665 ?
Au5 Ba2 Au5 29.3(7) . 18 ?
Ga5 Ba2 Au5 0.0 18 18 ?
Ga5 Ba2 Au5 180.0 2_665 18 ?
Au5 Ba2 Au5 150.7(7) . 2_665 ?
Ga5 Ba2 Au5 180.0 18 2_665 ?
Ga5 Ba2 Au5 0.0 2_665 2_665 ?
Au5 Ba2 Au5 180.0(7) 18 2_665 ?
Au5 Ba2 Ga5 180.0 . 17_665 ?
Ga5 Ba2 Ga5 150.7(7) 18 17_665 ?
Ga5 Ba2 Ga5 29.3(7) 2_665 17_665 ?
Au5 Ba2 Ga5 150.7(7) 18 17_665 ?
Au5 Ba2 Ga5 29.3(7) 2_665 17_665 ?
Au5 Ba2 Au5 180.0 . 17_665 ?
Ga5 Ba2 Au5 150.7 18 17_665 ?
Ga5 Ba2 Au5 29.3 2_665 17_665 ?
Au5 Ba2 Au5 150.7(7) 18 17_665 ?
Au5 Ba2 Au5 29.3(7) 2_665 17_665 ?
Ga5 Ba2 Au5 0.0 17_665 17_665 ?
Au5 Ba2 Ga5 93.7 . 19_565 ?
Ga5 Ba2 Ga5 86.32(18) 18 19_565 ?
Ga5 Ba2 Ga5 93.68(18) 2_665 19_565 ?
Au5 Ba2 Ga5 86.32(18) 18 19_565 ?
Au5 Ba2 Ga5 93.68(18) 2_665 19_565 ?
Ga5 Ba2 Ga5 86.32(18) 17_665 19_565 ?
Au5 Ba2 Ga5 86.32(18) 17_665 19_565 ?
Au5 Ba2 Ga5 86.3 . 3_655 ?
Ga5 Ba2 Ga5 93.68(18) 18 3_655 ?
Ga5 Ba2 Ga5 86.32(18) 2_665 3_655 ?
Au5 Ba2 Ga5 93.68(18) 18 3_655 ?
Au5 Ba2 Ga5 86.32(18) 2_665 3_655 ?
Ga5 Ba2 Ga5 93.68(18) 17_665 3_655 ?
Au5 Ba2 Ga5 93.68(18) 17_665 3_655 ?
Ga5 Ba2 Ga5 180.0(7) 19_565 3_655 ?
Au5 Ba2 Au5 93.67(18) . 19_565 ?
Ga5 Ba2 Au5 86.3 18 19_565 ?
Ga5 Ba2 Au5 93.7 2_665 19_565 ?
Au5 Ba2 Au5 86.32(18) 18 19_565 ?
Au5 Ba2 Au5 93.68(18) 2_665 19_565 ?
Ga5 Ba2 Au5 86.3 17_665 19_565 ?
Au5 Ba2 Au5 86.32(18) 17_665 19_565 ?
Ga5 Ba2 Au5 0.0 19_565 19_565 ?
Ga5 Ba2 Au5 180.0 3_655 19_565 ?
Au5 Ba2 Au5 86.33(18) . 3_655 ?
Ga5 Ba2 Au5 93.7 18 3_655 ?
Ga5 Ba2 Au5 86.3 2_665 3_655 ?
Au5 Ba2 Au5 93.68(18) 18 3_655 ?
Au5 Ba2 Au5 86.32(18) 2_665 3_655 ?
Ga5 Ba2 Au5 93.7 17_665 3_655 ?
Au5 Ba2 Au5 93.68(18) 17_665 3_655 ?
Ga5 Ba2 Au5 180.0 19_565 3_655 ?
Ga5 Ba2 Au5 0.0 3_655 3_655 ?
Au5 Ba2 Au5 180.0(7) 19_565 3_655 ?
Ga7 Au1 Ga7 69.9(2) 27 28_545 ?
Ga7 Au1 Ga7 67.92(19) 27 . ?
Ga7 Au1 Ga7 67.92(19) 28_545 . ?
Ga7 Au1 Ga7 137.23(15) 27 25 ?
Ga7 Au1 Ga7 137.23(15) 28_545 25 ?
Ga7 Au1 Ga7 90.87(17) . 25 ?
Ga7 Au1 Ga6 114.50(14) 27 4 ?
Ga7 Au1 Ga6 60.67(15) 28_545 4 ?
Ga7 Au1 Ga6 121.53(10) . 4 ?
Ga7 Au1 Ga6 108.26(10) 25 4 ?
Ga7 Au1 Au6 114.50(14) 27 4 ?
Ga7 Au1 Au6 60.67(15) 28_545 4 ?
Ga7 Au1 Au6 121.53(10) . 4 ?
Ga7 Au1 Au6 108.26(10) 25 4 ?
Ga6 Au1 Au6 0.0 4 4 ?
Ga7 Au1 Ga6 60.67(15) 27 29 ?
Ga7 Au1 Ga6 114.50(14) 28_545 29 ?
Ga7 Au1 Ga6 121.53(10) . 29 ?
Ga7 Au1 Ga6 108.26(10) 25 29 ?
Ga6 Au1 Ga6 104.28(16) 4 29 ?
Au6 Au1 Ga6 104.28(16) 4 29 ?
Ga7 Au1 Au6 60.67(15) 27 29 ?
Ga7 Au1 Au6 114.50(14) 28_545 29 ?
Ga7 Au1 Au6 121.53(10) . 29 ?
Ga7 Au1 Au6 108.26(10) 25 29 ?
Ga6 Au1 Au6 104.3 4 29 ?
Au6 Au1 Au6 104.28(16) 4 29 ?
Ga6 Au1 Au6 0.0 29 29 ?
Ga7 Au1 Ga6 109.75(13) 27 31 ?
Ga7 Au1 Ga6 158.72(15) 28_545 31 ?
Ga7 Au1 Ga6 132.63(12) . 31 ?
Ga7 Au1 Ga6 57.83(12) 25 31 ?
Ga6 Au1 Ga6 102.88(12) 4 31 ?
Au6 Au1 Ga6 102.88(12) 4 31 ?
Ga6 Au1 Ga6 53.45(13) 29 31 ?
Au6 Au1 Ga6 53.45(13) 29 31 ?
Ga7 Au1 Au6 109.75(13) 27 31 ?
Ga7 Au1 Au6 158.72(15) 28_545 31 ?
Ga7 Au1 Au6 132.63(12) . 31 ?
Ga7 Au1 Au6 57.83(12) 25 31 ?
Ga6 Au1 Au6 102.9 4 31 ?
Au6 Au1 Au6 102.88(12) 4 31 ?
Ga6 Au1 Au6 53.5 29 31 ?
Au6 Au1 Au6 53.45(13) 29 31 ?
Ga6 Au1 Au6 0.0 31 31 ?
Ga7 Au1 Au6 158.72(15) 27 . ?
Ga7 Au1 Au6 109.75(13) 28_545 . ?
Ga7 Au1 Au6 132.63(12) . . ?
Ga7 Au1 Au6 57.83(12) 25 . ?
Ga6 Au1 Au6 53.4 4 . ?
Au6 Au1 Au6 53.45(13) 4 . ?
Ga6 Au1 Au6 102.9 29 . ?
Au6 Au1 Au6 102.88(12) 29 . ?
Ga6 Au1 Au6 62.4 31 . ?
Au6 Au1 Au6 62.44(14) 31 . ?
Au4 Au2 Ga3 113(3) . 18 ?
Au4 Au2 Au3 113(3) . 18 ?
Ga3 Au2 Au3 0.0 18 18 ?
Au4 Au2 Ga6 76.4(12) . 15_554 ?
Ga3 Au2 Ga6 142.7(3) 18 15_554 ?
Au3 Au2 Ga6 142.7(3) 18 15_554 ?
Au4 Au2 Au6 76.4(12) . 15_554 ?
Ga3 Au2 Au6 142.7(3) 18 15_554 ?
Au3 Au2 Au6 142.7(3) 18 15_554 ?
Ga6 Au2 Au6 0.0 15_554 15_554 ?
Au4 Au2 Ga6 76.4(12) . 17_665 ?
Ga3 Au2 Ga6 142.7(3) 18 17_665 ?
Au3 Au2 Ga6 142.7(3) 18 17_665 ?
Ga6 Au2 Ga6 73.8(9) 15_554 17_665 ?
Au6 Au2 Ga6 73.8(9) 15_554 17_665 ?
Au4 Au2 Au6 76.4(12) . 17_665 ?
Ga3 Au2 Au6 142.7(3) 18 17_665 ?
Au3 Au2 Au6 142.7(3) 18 17_665 ?
Ga6 Au2 Au6 73.8 15_554 17_665 ?
Au6 Au2 Au6 73.8(9) 15_554 17_665 ?
Ga6 Au2 Au6 0.0 17_665 17_665 ?
Au4 Au2 Au5 22.8(5) . . ?
Ga3 Au2 Au5 90(3) 18 . ?
Au3 Au2 Au5 90(3) 18 . ?
Ga6 Au2 Au5 94.5(13) 15_554 . ?
Au6 Au2 Au5 94.5(13) 15_554 . ?
Ga6 Au2 Au5 94.5(13) 17_665 . ?
Au6 Au2 Au5 94.5(13) 17_665 . ?
Au4 Au2 Ga5 141.4(6) . 3_755 ?
Ga3 Au2 Ga5 72.9(12) 18 3_755 ?
Au3 Au2 Ga5 72.9(12) 18 3_755 ?
Ga6 Au2 Ga5 123.6(7) 15_554 3_755 ?
Au6 Au2 Ga5 123.6(7) 15_554 3_755 ?
Ga6 Au2 Ga5 78.7(5) 17_665 3_755 ?
Au6 Au2 Ga5 78.7(5) 17_665 3_755 ?
Au5 Au2 Ga5 136.3 . 3_755 ?
Au4 Au2 Au5 141.4(6) . 3_755 ?
Ga3 Au2 Au5 72.9(12) 18 3_755 ?
Au3 Au2 Au5 72.9(12) 18 3_755 ?
Ga6 Au2 Au5 123.6(7) 15_554 3_755 ?
Au6 Au2 Au5 123.6(7) 15_554 3_755 ?
Ga6 Au2 Au5 78.7(5) 17_665 3_755 ?
Au6 Au2 Au5 78.7(5) 17_665 3_755 ?
Au5 Au2 Au5 136.3(5) . 3_755 ?
Ga5 Au2 Au5 0.0 3_755 3_755 ?
Ga3 Au3 Au3 0.0 18 18 ?
Ga3 Au3 Ga5 83.5(10) 18 3_755 ?
Au3 Au3 Ga5 83.5(10) 18 3_755 ?
Ga3 Au3 Au5 83.5(10) 18 3_755 ?
Au3 Au3 Au5 83.5(10) 18 3_755 ?
Ga5 Au3 Au5 0.0 3_755 3_755 ?
Ga3 Au3 Ga5 83.5(10) 18 4_565 ?
Au3 Au3 Ga5 83.5(10) 18 4_565 ?
Ga5 Au3 Ga5 91(4) 3_755 4_565 ?
Au5 Au3 Ga5 91(4) 3_755 4_565 ?
Ga3 Au3 Au5 83.5(10) 18 4_565 ?
Au3 Au3 Au5 83.5(10) 18 4_565 ?
Ga5 Au3 Au5 91.3 3_755 4_565 ?
Au5 Au3 Au5 91(4) 3_755 4_565 ?
Ga5 Au3 Au5 0.0 4_565 4_565 ?
Ga3 Au3 Ga2 10(2) 18 18 ?
Au3 Au3 Ga2 10(2) 18 18 ?
Ga5 Au3 Ga2 90.3(16) 3_755 18 ?
Au5 Au3 Ga2 90.3(16) 3_755 18 ?
Ga5 Au3 Ga2 90.3(16) 4_565 18 ?
Au5 Au3 Ga2 90.3(16) 4_565 18 ?
Ga3 Au3 Au2 10(2) 18 18 ?
Au3 Au3 Au2 10(2) 18 18 ?
Ga5 Au3 Au2 90.3(16) 3_755 18 ?
Au5 Au3 Au2 90.3(16) 3_755 18 ?
Ga5 Au3 Au2 90.3(16) 4_565 18 ?
Au5 Au3 Au2 90.3(16) 4_565 18 ?
Ga2 Au3 Au2 0.0 18 18 ?
Ga3 Au3 Au4 104.5(8) 18 . ?
Au3 Au3 Au4 104.5(8) 18 . ?
Ga5 Au3 Au4 134(2) 3_755 . ?
Au5 Au3 Au4 134(2) 3_755 . ?
Ga5 Au3 Au4 134(2) 4_565 . ?
Au5 Au3 Au4 134(2) 4_565 . ?
Ga2 Au3 Au4 95(3) 18 . ?
Au2 Au3 Au4 95(3) 18 . ?
Ga3 Au3 Ga4 103.9(9) 18 4_565 ?
Au3 Au3 Ga4 103.9(9) 18 4_565 ?
Ga5 Au3 Ga4 100(4) 3_755 4_565 ?
Au5 Au3 Ga4 100(4) 3_755 4_565 ?
Ga5 Au3 Ga4 21.4(7) 4_565 4_565 ?
Au5 Au3 Ga4 21.4(7) 4_565 4_565 ?
Ga2 Au3 Ga4 109.8(16) 18 4_565 ?
Au2 Au3 Ga4 109.8(16) 18 4_565 ?
Au4 Au3 Ga4 120.9 . 4_565 ?
Ga3 Au3 Au4 103.9(9) 18 4_565 ?
Au3 Au3 Au4 103.9(9) 18 4_565 ?
Ga5 Au3 Au4 100(4) 3_755 4_565 ?
Au5 Au3 Au4 100(4) 3_755 4_565 ?
Ga5 Au3 Au4 21.4(7) 4_565 4_565 ?
Au5 Au3 Au4 21.4(7) 4_565 4_565 ?
Ga2 Au3 Au4 109.8(16) 18 4_565 ?
Au2 Au3 Au4 109.8(16) 18 4_565 ?
Au4 Au3 Au4 120.9(19) . 4_565 ?
Ga4 Au3 Au4 0.0 4_565 4_565 ?
Au5 Au4 Au2 101.9(12) . . ?
Au5 Au4 Au3 100.1(12) . . ?
Au2 Au4 Au3 1.7(13) . . ?
Au5 Au4 Ga3 57.4(15) . 4_575 ?
Au2 Au4 Ga3 134.2(10) . 4_575 ?
Au3 Au4 Ga3 133.2 . 4_575 ?
Au5 Au4 Au3 57.4(15) . 4_575 ?
Au2 Au4 Au3 134.2(10) . 4_575 ?
Au3 Au4 Au3 133.2(16) . 4_575 ?
Ga3 Au4 Au3 0.0 4_575 4_575 ?
Au5 Au4 Ga3 57.4(16) . 3_655 ?
Au2 Au4 Ga3 134.2(10) . 3_655 ?
Au3 Au4 Ga3 133.2 . 3_655 ?
Ga3 Au4 Ga3 73(4) 4_575 3_655 ?
Au3 Au4 Ga3 73(4) 4_575 3_655 ?
Au5 Au4 Au3 57.4(16) . 3_655 ?
Au2 Au4 Au3 134.2(10) . 3_655 ?
Au3 Au4 Au3 133.2(16) . 3_655 ?
Ga3 Au4 Au3 72.6 4_575 3_655 ?
Au3 Au4 Au3 73(4) 4_575 3_655 ?
Ga3 Au4 Au3 0.0 3_655 3_655 ?
Au5 Au4 Ga5 15.8 . 18 ?
Au2 Au4 Ga5 86.1(8) . 18 ?
Au3 Au4 Ga5 84.3(9) . 18 ?
Ga3 Au4 Ga5 69.2(11) 4_575 18 ?
Au3 Au4 Ga5 69.2(11) 4_575 18 ?
Ga3 Au4 Ga5 69.2(11) 3_655 18 ?
Au3 Au4 Ga5 69.2(11) 3_655 18 ?
Au5 Au4 Au5 15.8(8) . 18 ?
Au2 Au4 Au5 86.1(8) . 18 ?
Au3 Au4 Au5 84.3(9) . 18 ?
Ga3 Au4 Au5 69.2(11) 4_575 18 ?
Au3 Au4 Au5 69.2(11) 4_575 18 ?
Ga3 Au4 Au5 69.2(11) 3_655 18 ?
Au3 Au4 Au5 69.2(11) 3_655 18 ?
Ga5 Au4 Au5 0.0 18 18 ?
Au4 Au5 Ga5 155.4(10) . 18 ?
Au4 Au5 Au5 155.4(10) . 18 ?
Ga5 Au5 Au5 0.0 18 18 ?
Au4 Au5 Ga3 101.2(15) . 3_655 ?
Ga5 Au5 Ga3 96.5(10) 18 3_655 ?
Au5 Au5 Ga3 96.5(10) 18 3_655 ?
Au4 Au5 Au3 101.2(15) . 3_655 ?
Ga5 Au5 Au3 96.5(10) 18 3_655 ?
Au5 Au5 Au3 96.5(10) 18 3_655 ?
Ga3 Au5 Au3 0.0 3_655 3_655 ?
Au4 Au5 Ga3 101.2(15) . 4_575 ?
Ga5 Au5 Ga3 96.5(10) 18 4_575 ?
Au5 Au5 Ga3 96.5(10) 18 4_575 ?
Ga3 Au5 Ga3 87(4) 3_655 4_575 ?
Au3 Au5 Ga3 87(4) 3_655 4_575 ?
Au4 Au5 Au3 101.2(15) . 4_575 ?
Ga5 Au5 Au3 96.5(10) 18 4_575 ?
Au5 Au5 Au3 96.5(10) 18 4_575 ?
Ga3 Au5 Au3 87.2 3_655 4_575 ?
Au3 Au5 Au3 87(4) 3_655 4_575 ?
Ga3 Au5 Au3 0.0 4_575 4_575 ?
Au4 Au5 Au2 55.3(11) . . ?
Ga5 Au5 Au2 100.0(9) 18 . ?
Au5 Au5 Au2 100.0(9) 18 . ?
Ga3 Au5 Au2 133(2) 3_655 . ?
Au3 Au5 Au2 133(2) 3_655 . ?
Ga3 Au5 Au2 133(2) 4_575 . ?
Au3 Au5 Au2 133(2) 4_575 . ?
Au4 Au5 Au2 96.2(11) . 3_655 ?
Ga5 Au5 Au2 99.6(7) 18 3_655 ?
Au5 Au5 Au2 99.6(7) 18 3_655 ?
Ga3 Au5 Au2 7.4(14) 3_655 3_655 ?
Au3 Au5 Au2 7.4(14) 3_655 3_655 ?
Ga3 Au5 Au2 94(2) 4_575 3_655 ?
Au3 Au5 Au2 94(2) 4_575 3_655 ?
Au2 Au5 Au2 125.8(9) . 3_655 ?
Au4 Au5 Ga2 96.2(11) . 3_655 ?
Ga5 Au5 Ga2 99.6(7) 18 3_655 ?
Au5 Au5 Ga2 99.6(7) 18 3_655 ?
Ga3 Au5 Ga2 7.4(14) 3_655 3_655 ?
Au3 Au5 Ga2 7.4(14) 3_655 3_655 ?
Ga3 Au5 Ga2 94(2) 4_575 3_655 ?
Au3 Au5 Ga2 94(2) 4_575 3_655 ?
Au2 Au5 Ga2 125.8 . 3_655 ?
Au2 Au5 Ga2 0.0(15) 3_655 3_655 ?
Ga2 Au6 Au2 0.0 17_665 17_665 ?
Ga2 Au6 Ga6 124.4(6) 17_665 3 ?
Au2 Au6 Ga6 124.4(6) 17_665 3 ?
Ga2 Au6 Au6 124.4(6) 17_665 3 ?
Au2 Au6 Au6 124.4(6) 17_665 3 ?
Ga6 Au6 Au6 0.0 3 3 ?
Ga2 Au6 Ga6 102.3(6) 17_665 4 ?
Au2 Au6 Ga6 102.3(6) 17_665 4 ?
Ga6 Au6 Ga6 90.0 3 4 ?
Au6 Au6 Ga6 90.0 3 4 ?
Ga2 Au6 Au6 102.3(6) 17_665 4 ?
Au2 Au6 Au6 102.3(6) 17_665 4 ?
Ga6 Au6 Au6 90.0 3 4 ?
Au6 Au6 Au6 90.0 3 4 ?
Ga6 Au6 Au6 0.0 4 4 ?
Ga2 Au6 Ga7 106.2(3) 17_665 25 ?
Au2 Au6 Ga7 106.2(3) 17_665 25 ?
Ga6 Au6 Ga7 118.38(13) 3 25 ?
Au6 Au6 Ga7 118.38(13) 3 25 ?
Ga6 Au6 Ga7 112.81(16) 4 25 ?
Au6 Au6 Ga7 112.81(16) 4 25 ?
Ga2 Au6 Ga4 67.8(8) 17_665 19_465 ?
Au2 Au6 Ga4 67.8(8) 17_665 19_465 ?
Ga6 Au6 Ga4 66.3(2) 3 19_465 ?
Au6 Au6 Ga4 66.3(2) 3 19_465 ?
Ga6 Au6 Ga4 136.03(14) 4 19_465 ?
Au6 Au6 Ga4 136.03(14) 4 19_465 ?
Ga7 Au6 Ga4 111.1(2) 25 19_465 ?
Ga2 Au6 Au4 67.8(8) 17_665 19_465 ?
Au2 Au6 Au4 67.8(8) 17_665 19_465 ?
Ga6 Au6 Au4 66.3(2) 3 19_465 ?
Au6 Au6 Au4 66.3(2) 3 19_465 ?
Ga6 Au6 Au4 136.03(14) 4 19_465 ?
Au6 Au6 Au4 136.03(14) 4 19_465 ?
Ga7 Au6 Au4 111.1(2) 25 19_465 ?
Ga4 Au6 Au4 0.0 19_465 19_465 ?
Ga2 Au6 Au3 9.2(16) 17_665 17_665 ?
Au2 Au6 Au3 9.2(16) 17_665 17_665 ?
Ga6 Au6 Au3 118.8(12) 3 17_665 ?
Au6 Au6 Au3 118.8(12) 3 17_665 ?
Ga6 Au6 Au3 111(2) 4 17_665 ?
Au6 Au6 Au3 111(2) 4 17_665 ?
Ga7 Au6 Au3 105.6(7) 25 17_665 ?
Ga4 Au6 Au3 59(2) 19_465 17_665 ?
Au4 Au6 Au3 59(2) 19_465 17_665 ?
Ga2 Au6 Ga3 9.2(16) 17_665 17_665 ?
Au2 Au6 Ga3 9.2(16) 17_665 17_665 ?
Ga6 Au6 Ga3 118.8(12) 3 17_665 ?
Au6 Au6 Ga3 118.8(12) 3 17_665 ?
Ga6 Au6 Ga3 111(2) 4 17_665 ?
Au6 Au6 Ga3 111(2) 4 17_665 ?
Ga7 Au6 Ga3 105.6(7) 25 17_665 ?
Ga4 Au6 Ga3 59(2) 19_465 17_665 ?
Au4 Au6 Ga3 59(2) 19_465 17_665 ?
Au3 Au6 Ga3 0(4) 17_665 17_665 ?
Ga2 Au6 Au1 122.3(6) 17_665 3 ?
Au2 Au6 Au1 122.3(6) 17_665 3 ?
Ga6 Au6 Au1 66.65(13) 3 3 ?
Au6 Au6 Au1 66.65(13) 3 3 ?
Ga6 Au6 Au1 135.34(9) 4 3 ?
Au6 Au6 Au1 135.34(9) 4 3 ?
Ga7 Au6 Au1 56.92(12) 25 3 ?
Ga4 Au6 Au1 69.96(18) 19_465 3 ?
Au4 Au6 Au1 69.96(18) 19_465 3 ?
Au3 Au6 Au1 114(2) 17_665 3 ?
Ga3 Au6 Au1 114(2) 17_665 3 ?
Au1 Ga7 Au1 104.91(19) 27 28_545 ?
Au1 Ga7 Au1 109.14(15) 27 . ?
Au1 Ga7 Au1 109.14(15) 28_545 . ?
Au1 Ga7 Au1 121.24(13) 27 25 ?
Au1 Ga7 Au1 121.24(13) 28_545 25 ?
Au1 Ga7 Au1 89.13(17) . 25 ?
Au1 Ga7 Ga6 62.41(10) 27 25 ?
Au1 Ga7 Ga6 115.1(2) 28_545 25 ?
Au1 Ga7 Ga6 135.70(16) . 25 ?
Au1 Ga7 Ga6 65.96(14) 25 25 ?
Au1 Ga7 Au6 62.41(10) 27 25 ?
Au1 Ga7 Au6 115.1(2) 28_545 25 ?
Au1 Ga7 Au6 135.70(16) . 25 ?
Au1 Ga7 Au6 65.96(14) 25 25 ?
Ga6 Ga7 Au6 0.0 25 25 ?
Au1 Ga7 Ga6 115.1(2) 27 7 ?
Au1 Ga7 Ga6 62.41(10) 28_545 7 ?
Au1 Ga7 Ga6 135.70(16) . 7 ?
Au1 Ga7 Ga6 65.96(14) 25 7 ?
Ga6 Ga7 Ga6 68.0(2) 25 7 ?
Au6 Ga7 Ga6 68.0(2) 25 7 ?
Au1 Ga7 Au6 115.1(2) 27 7 ?
Au1 Ga7 Au6 62.41(10) 28_545 7 ?
Au1 Ga7 Au6 135.70(16) . 7 ?
Au1 Ga7 Au6 65.96(14) 25 7 ?
Ga6 Ga7 Au6 68.0 25 7 ?
Au6 Ga7 Au6 68.0(2) 25 7 ?
Ga6 Ga7 Au6 0.0 7 7 ?
Au1 Ga7 Ga7 104.84(12) 27 28_545 ?
Au1 Ga7 Ga7 56.38(14) 28_545 28_545 ?
Au1 Ga7 Ga7 55.69(18) . 28_545 ?
Au1 Ga7 Ga7 129.84(16) 25 28_545 ?
Ga6 Ga7 Ga7 163.9(2) 25 28_545 ?
Au6 Ga7 Ga7 163.9(2) 25 28_545 ?
Ga6 Ga7 Ga7 112.92(17) 7 28_545 ?
Au6 Ga7 Ga7 112.92(17) 7 28_545 ?
Au1 Ga7 Ga7 56.38(14) 27 27 ?
Au1 Ga7 Ga7 104.84(12) 28_545 27 ?
Au1 Ga7 Ga7 55.69(18) . 27 ?
Au1 Ga7 Ga7 129.84(16) 25 27 ?
Ga6 Ga7 Ga7 112.92(17) 25 27 ?
Au6 Ga7 Ga7 112.92(17) 25 27 ?
Ga6 Ga7 Ga7 163.9(2) 7 27 ?
Au6 Ga7 Ga7 163.9(2) 7 27 ?
Ga7 Ga7 Ga7 61.4(2) 28_545 27 ?
Au1 Ga7 Ga7 55.05(10) 27 2_655 ?
Au1 Ga7 Ga7 55.05(10) 28_545 2_655 ?
Au1 Ga7 Ga7 102.61(13) . 2_655 ?
Au1 Ga7 Ga7 168.26(12) 25 2_655 ?
Ga6 Ga7 Ga7 104.60(13) 25 2_655 ?
Au6 Ga7 Ga7 104.60(13) 25 2_655 ?
Ga6 Ga7 Ga7 104.60(13) 7 2_655 ?
Au6 Ga7 Ga7 104.60(13) 7 2_655 ?
Ga7 Ga7 Ga7 59.30(10) 28_545 2_655 ?
Ga7 Ga7 Ga7 59.30(10) 27 2_655 ?
Au1 Ga7 Ba1 170.67(19) 27 . ?
Au1 Ga7 Ba1 68.51(4) 28_545 . ?
Au1 Ga7 Ba1 68.34(9) . . ?
Au1 Ga7 Ba1 68.04(9) 25 . ?
Ga6 Ga7 Ba1 125.96(18) 25 . ?
Au6 Ga7 Ba1 125.96(18) 25 . ?
Ga6 Ga7 Ba1 68.47(10) 7 . ?
Au6 Ga7 Ba1 68.47(10) 7 . ?
Ga7 Ga7 Ba1 66.14(9) 28_545 . ?
Ga7 Ga7 Ba1 117.8(2) 27 . ?
Ga7 Ga7 Ba1 116.11(8) 2_655 . ?
 
_refine_diff_density_max    3.686
_refine_diff_density_min   -5.208
_refine_diff_density_rms    0.780



 
data_k22
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Au11.41 Gd2 Sb3.59' 
_chemical_formula_weight          2999.05

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Au'  'Au'  -2.0133   8.8022
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Gd'  'Gd'  -0.1653   3.9035
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            139
_space_group_name_H-M_alt         'I 4/m m m'
_space_group_name_Hall            '-I 4 2'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x, z'
 '-x, -y, z'
 'y, -x, z'
 'x, -y, -z'
 'y, x, -z'
 '-x, y, -z'
 '-y, -x, -z'
 'x+1/2, y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 'y+1/2, x+1/2, -z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 '-y+1/2, -x+1/2, -z+1/2'
 '-x, -y, -z'
 'y, -x, -z'
 'x, y, -z'
 '-y, x, -z'
 '-x, y, z'
 '-y, -x, z'
 'x, -y, z'
 'y, x, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 '-x+1/2, y+1/2, z+1/2'
 '-y+1/2, -x+1/2, z+1/2'
 'x+1/2, -y+1/2, z+1/2'
 'y+1/2, x+1/2, z+1/2'
 
_cell_length_a                    7.330(9)
_cell_length_b                    7.330(9)
_cell_length_c                    14.105(17)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      758(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     2233
_cell_measurement_theta_min       3.931
_cell_measurement_theta_max       31.063
 
_exptl_crystal_description        'irregular fragment'
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     13.146         
_exptl_crystal_F_000              2425
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.08
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.08
_exptl_absorpt_coefficient_mu     124.863
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.02
_exptl_absorpt_correction_T_max   0.08
_exptl_absorpt_process_details    'Blessing, 1995'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker Venture'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             2233
_diffrn_reflns_av_unetI/netI      0.0796
_diffrn_reflns_av_R_equivalents   0.1242
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          3.931
_diffrn_reflns_theta_max          31.063
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.959
_diffrn_measured_fraction_theta_full  0.987
_diffrn_reflns_Laue_measured_fraction_max    0.959
_diffrn_reflns_Laue_measured_fraction_full   0.987
_diffrn_reflns_point_group_measured_fraction_max   0.959
_diffrn_reflns_point_group_measured_fraction_full  0.987
_reflns_number_total              378
_reflns_number_gt                 265
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          378
_refine_ls_number_parameters      27
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0741
_refine_ls_R_factor_gt            0.0445
_refine_ls_wR_factor_ref          0.1024
_refine_ls_wR_factor_gt           0.0929
_refine_ls_goodness_of_fit_ref    1.019
_refine_ls_restrained_S_all       1.019
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Au1 Au 0.0000 0.0000 0.0000 0.0091(13) Uani 0.43(4) 16 d S T P . .
Sb1 Sb 0.0000 0.0000 0.0000 0.0091(13) Uani 0.57(4) 16 d S T P . .
Au2 Au 0.20897(11) 0.20897(11) 0.14435(7) 0.0110(3) Uani 0.94(3) 2 d S T P . .
Sb2 Sb 0.20897(11) 0.20897(11) 0.14435(7) 0.0110(3) Uani 0.06(3) 2 d S T P . .
Gd4 Gd 0.5000 0.0000 0.2500 0.0095(8) Uani 1 8 d S T P . .
Au5 Au 0.2944(5) 0.5000 0.0000 0.0118(10) Uani 0.45(2) 4 d S T P . .
Sb5 Sb 0.2944(5) 0.5000 0.0000 0.0118(10) Uani 0.05(2) 4 d S T P . .
Au6 Au 0.1186(6) 0.5000 0.0000 0.0112(13) Uani 0.23(2) 4 d S T P . .
Sb6 Sb 0.1186(6) 0.5000 0.0000 0.0112(13) Uani 0.27(2) 4 d S T P . .
Au3 Au 0.0000 0.0000 0.30564(17) 0.0063(9) Uani 0.37(3) 8 d S T P . .
Sb3 Sb 0.0000 0.0000 0.30564(17) 0.0063(9) Uani 0.63(3) 8 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 Sb2 2.973(3) 17 ?
Au1 Au2 2.973(3) 17 ?
Au1 Sb2 2.973(3) 20 ?
Au1 Sb2 2.973(3) 4 ?
Au1 Au2 2.973(3) 2 ?
Au1 Au2 2.973(3) 18 ?
Au1 Sb2 2.973(3) 18 ?
Au1 Sb2 2.973(3) 2 ?
Au1 Au2 2.973(3) 4 ?
Au1 Au2 2.973(3) 20 ?
Au1 Au2 2.973(3) 3 ?
Au1 Sb2 2.973(3) 19 ?
Au2 Au5 3.015(3) . ?
Au2 Sb5 3.015(3) 2_655 ?
Au2 Au5 3.015(3) 2_655 ?
Au2 Gd4 3.020(3) . ?
Au2 Gd4 3.020(3) 25 ?
Au2 Au6 3.023(3) . ?
Au2 Sb6 3.023(3) 2_655 ?
Au2 Au6 3.023(3) 2_655 ?
Gd4 Sb2 3.020(3) 4 ?
Gd4 Sb2 3.020(3) 26 ?
Gd4 Au2 3.020(3) 4 ?
Gd4 Au2 3.020(3) 26 ?
Gd4 Sb2 3.020(3) 28_545 ?
Gd4 Au2 3.020(3) 2_655 ?
Gd4 Sb2 3.020(3) 2_655 ?
Gd4 Au2 3.020(3) 28_545 ?
Gd4 Sb2 3.020(3) 25 ?
Gd4 Au2 3.020(3) 25 ?
Gd4 Au2 3.020(3) 3_655 ?
Gd4 Au2 3.020(3) 27_545 ?
Au5 Au6 1.289(5) . ?
Au5 Sb5 2.131(5) 18_565 ?
Au5 Au5 2.131(5) 18_565 ?
Au5 Sb5 2.131(5) 2_655 ?
Au5 Au5 2.131(5) 2_655 ?
Au5 Sb5 3.013(8) 17_665 ?
Au5 Au5 3.013(8) 17_665 ?
Au5 Sb2 3.015(3) 19 ?
Au5 Au2 3.015(3) 19 ?
Au6 Sb6 1.738(9) 17_565 ?
Au6 Au6 1.738(9) 17_565 ?
Au6 Sb2 3.023(3) 4_565 ?
Au6 Au2 3.023(3) 4_565 ?
Au6 Au2 3.023(3) 19 ?
Au6 Sb2 3.023(3) 19 ?
Au6 Au2 3.023(3) 18_565 ?
Au6 Sb2 3.023(3) 18_565 ?
Au3 Sb2 3.098(4) 25 ?
Au3 Au2 3.098(4) 25 ?
Au3 Sb2 3.098(4) 27_445 ?
Au3 Au2 3.098(4) 27_445 ?
Au3 Sb2 3.098(4) 28_545 ?
Au3 Au2 3.098(4) 26_455 ?
Au3 Sb2 3.098(4) 26_455 ?
Au3 Au2 3.098(4) 28_545 ?
Au3 Sb5 3.128(4) 26_455 ?
Au3 Sb5 3.128(4) 25 ?
Au3 Au5 3.128(4) 26_455 ?
Au3 Au5 3.128(4) 25 ?
 
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
Sb2 Au1 Au2 0.0 17 17 ?
Sb2 Au1 Sb2 62.03(6) 17 20 ?
Au2 Au1 Sb2 62.03(6) 17 20 ?
Sb2 Au1 Sb2 117.97(6) 17 4 ?
Au2 Au1 Sb2 117.97(6) 17 4 ?
Sb2 Au1 Sb2 180.00(4) 20 4 ?
Sb2 Au1 Au2 118.0 17 2 ?
Au2 Au1 Au2 117.97(6) 17 2 ?
Sb2 Au1 Au2 86.5 20 2 ?
Sb2 Au1 Au2 93.5 4 2 ?
Sb2 Au1 Au2 62.0 17 18 ?
Au2 Au1 Au2 62.03(6) 17 18 ?
Sb2 Au1 Au2 93.5 20 18 ?
Sb2 Au1 Au2 86.5 4 18 ?
Au2 Au1 Au2 180.0 2 18 ?
Sb2 Au1 Sb2 62.03(6) 17 18 ?
Au2 Au1 Sb2 62.03(6) 17 18 ?
Sb2 Au1 Sb2 93.55(11) 20 18 ?
Sb2 Au1 Sb2 86.45(11) 4 18 ?
Au2 Au1 Sb2 180.0 2 18 ?
Au2 Au1 Sb2 0.00(3) 18 18 ?
Sb2 Au1 Sb2 117.97(6) 17 2 ?
Au2 Au1 Sb2 117.97(6) 17 2 ?
Sb2 Au1 Sb2 86.45(11) 20 2 ?
Sb2 Au1 Sb2 93.55(11) 4 2 ?
Au2 Au1 Sb2 0.00(3) 2 2 ?
Au2 Au1 Sb2 180.00(3) 18 2 ?
Sb2 Au1 Sb2 180.00(3) 18 2 ?
Sb2 Au1 Au2 118.0 17 4 ?
Au2 Au1 Au2 117.97(6) 17 4 ?
Sb2 Au1 Au2 180.0 20 4 ?
Sb2 Au1 Au2 0.0 4 4 ?
Au2 Au1 Au2 93.55(11) 2 4 ?
Au2 Au1 Au2 86.45(11) 18 4 ?
Sb2 Au1 Au2 86.5 18 4 ?
Sb2 Au1 Au2 93.5 2 4 ?
Sb2 Au1 Au2 62.0 17 20 ?
Au2 Au1 Au2 62.03(6) 17 20 ?
Sb2 Au1 Au2 0.0 20 20 ?
Sb2 Au1 Au2 180.0 4 20 ?
Au2 Au1 Au2 86.45(11) 2 20 ?
Au2 Au1 Au2 93.55(11) 18 20 ?
Sb2 Au1 Au2 93.5 18 20 ?
Sb2 Au1 Au2 86.5 2 20 ?
Au2 Au1 Au2 180.00(3) 4 20 ?
Sb2 Au1 Au2 86.5 17 3 ?
Au2 Au1 Au2 86.45(11) 17 3 ?
Sb2 Au1 Au2 118.0 20 3 ?
Sb2 Au1 Au2 62.0 4 3 ?
Au2 Au1 Au2 62.03(6) 2 3 ?
Au2 Au1 Au2 117.97(6) 18 3 ?
Sb2 Au1 Au2 118.0 18 3 ?
Sb2 Au1 Au2 62.0 2 3 ?
Au2 Au1 Au2 62.03(6) 4 3 ?
Au2 Au1 Au2 117.97(6) 20 3 ?
Sb2 Au1 Sb2 93.55(11) 17 19 ?
Au2 Au1 Sb2 93.55(11) 17 19 ?
Sb2 Au1 Sb2 62.03(6) 20 19 ?
Sb2 Au1 Sb2 117.97(6) 4 19 ?
Au2 Au1 Sb2 117.97(6) 2 19 ?
Au2 Au1 Sb2 62.03(6) 18 19 ?
Sb2 Au1 Sb2 62.03(6) 18 19 ?
Sb2 Au1 Sb2 117.97(6) 2 19 ?
Au2 Au1 Sb2 117.97(6) 4 19 ?
Au2 Au1 Sb2 62.03(6) 20 19 ?
Au2 Au1 Sb2 180.0 3 19 ?
Au1 Au2 Au5 90.52(10) . . ?
Au1 Au2 Sb5 90.52(10) . 2_655 ?
Au5 Au2 Sb5 41.4 . 2_655 ?
Au1 Au2 Au5 90.52(10) . 2_655 ?
Au5 Au2 Au5 41.39(11) . 2_655 ?
Sb5 Au2 Au5 0.0 2_655 2_655 ?
Au1 Au2 Gd4 116.14(4) . . ?
Au5 Au2 Gd4 123.05(8) . . ?
Sb5 Au2 Gd4 86.49(8) 2_655 . ?
Au5 Au2 Gd4 86.49(8) 2_655 . ?
Au1 Au2 Gd4 116.14(4) . 25 ?
Au5 Au2 Gd4 86.49(8) . 25 ?
Sb5 Au2 Gd4 123.05(8) 2_655 25 ?
Au5 Au2 Gd4 123.05(8) 2_655 25 ?
Gd4 Au2 Gd4 118.24(9) . 25 ?
Au1 Au2 Au6 77.84(8) . . ?
Au5 Au2 Au6 24.66(10) . . ?
Sb5 Au2 Au6 63.48(10) 2_655 . ?
Au5 Au2 Au6 63.48(10) 2_655 . ?
Gd4 Au2 Au6 147.71(9) . . ?
Gd4 Au2 Au6 73.89(10) 25 . ?
Au1 Au2 Sb6 77.84(8) . 2_655 ?
Au5 Au2 Sb6 63.48(10) . 2_655 ?
Sb5 Au2 Sb6 24.66(10) 2_655 2_655 ?
Au5 Au2 Sb6 24.66(10) 2_655 2_655 ?
Gd4 Au2 Sb6 73.89(10) . 2_655 ?
Gd4 Au2 Sb6 147.71(9) 25 2_655 ?
Au6 Au2 Sb6 81.7 . 2_655 ?
Au1 Au2 Au6 77.84(8) . 2_655 ?
Au5 Au2 Au6 63.48(10) . 2_655 ?
Sb5 Au2 Au6 24.66(10) 2_655 2_655 ?
Au5 Au2 Au6 24.66(10) 2_655 2_655 ?
Gd4 Au2 Au6 73.89(10) . 2_655 ?
Gd4 Au2 Au6 147.71(9) 25 2_655 ?
Au6 Au2 Au6 81.70(14) . 2_655 ?
Sb6 Au2 Au6 0.0 2_655 2_655 ?
Sb2 Gd4 Sb2 163.80(4) 4 26 ?
Sb2 Gd4 Au2 0.0 4 4 ?
Sb2 Gd4 Au2 163.8 26 4 ?
Sb2 Gd4 Au2 163.8 4 26 ?
Sb2 Gd4 Au2 0.0 26 26 ?
Au2 Gd4 Au2 163.80(4) 4 26 ?
Sb2 Gd4 Sb2 61.76(9) 4 28_545 ?
Sb2 Gd4 Sb2 120.86(9) 26 28_545 ?
Au2 Gd4 Sb2 61.76(9) 4 28_545 ?
Au2 Gd4 Sb2 120.86(9) 26 28_545 ?
Sb2 Gd4 Au2 120.9 4 2_655 ?
Sb2 Gd4 Au2 61.8 26 2_655 ?
Au2 Gd4 Au2 120.86(9) 4 2_655 ?
Au2 Gd4 Au2 61.76(9) 26 2_655 ?
Sb2 Gd4 Au2 163.8 28_545 2_655 ?
Sb2 Gd4 Sb2 120.86(9) 4 2_655 ?
Sb2 Gd4 Sb2 61.76(9) 26 2_655 ?
Au2 Gd4 Sb2 120.86(9) 4 2_655 ?
Au2 Gd4 Sb2 61.76(9) 26 2_655 ?
Sb2 Gd4 Sb2 163.80(4) 28_545 2_655 ?
Au2 Gd4 Sb2 0.00(6) 2_655 2_655 ?
Sb2 Gd4 Au2 61.8 4 28_545 ?
Sb2 Gd4 Au2 120.9 26 28_545 ?
Au2 Gd4 Au2 61.76(9) 4 28_545 ?
Au2 Gd4 Au2 120.86(9) 26 28_545 ?
Sb2 Gd4 Au2 0.0 28_545 28_545 ?
Au2 Gd4 Au2 163.80(4) 2_655 28_545 ?
Sb2 Gd4 Au2 163.8 2_655 28_545 ?
Sb2 Gd4 Sb2 104.10(4) 4 25 ?
Sb2 Gd4 Sb2 60.97(5) 26 25 ?
Au2 Gd4 Sb2 104.10(4) 4 25 ?
Au2 Gd4 Sb2 60.97(5) 26 25 ?
Sb2 Gd4 Sb2 89.90(6) 28_545 25 ?
Au2 Gd4 Sb2 104.10(4) 2_655 25 ?
Sb2 Gd4 Sb2 104.10(4) 2_655 25 ?
Au2 Gd4 Sb2 89.90(6) 28_545 25 ?
Sb2 Gd4 Au2 104.1 4 25 ?
Sb2 Gd4 Au2 61.0 26 25 ?
Au2 Gd4 Au2 104.10(4) 4 25 ?
Au2 Gd4 Au2 60.97(5) 26 25 ?
Sb2 Gd4 Au2 89.9 28_545 25 ?
Au2 Gd4 Au2 104.10(4) 2_655 25 ?
Sb2 Gd4 Au2 104.1 2_655 25 ?
Au2 Gd4 Au2 89.90(6) 28_545 25 ?
Sb2 Gd4 Au2 0.0 25 25 ?
Sb2 Gd4 Au2 89.9 4 3_655 ?
Sb2 Gd4 Au2 104.1 26 3_655 ?
Au2 Gd4 Au2 89.90(6) 4 3_655 ?
Au2 Gd4 Au2 104.10(4) 26 3_655 ?
Sb2 Gd4 Au2 104.1 28_545 3_655 ?
Au2 Gd4 Au2 60.97(5) 2_655 3_655 ?
Sb2 Gd4 Au2 61.0 2_655 3_655 ?
Au2 Gd4 Au2 104.10(4) 28_545 3_655 ?
Sb2 Gd4 Au2 163.8 25 3_655 ?
Au2 Gd4 Au2 163.80(4) 25 3_655 ?
Sb2 Gd4 Au2 104.1 4 27_545 ?
Sb2 Gd4 Au2 89.9 26 27_545 ?
Au2 Gd4 Au2 104.10(4) 4 27_545 ?
Au2 Gd4 Au2 89.90(6) 26 27_545 ?
Sb2 Gd4 Au2 61.0 28_545 27_545 ?
Au2 Gd4 Au2 104.10(4) 2_655 27_545 ?
Sb2 Gd4 Au2 104.1 2_655 27_545 ?
Au2 Gd4 Au2 60.97(5) 28_545 27_545 ?
Sb2 Gd4 Au2 120.9 25 27_545 ?
Au2 Gd4 Au2 120.86(9) 25 27_545 ?
Au2 Gd4 Au2 61.76(9) 3_655 27_545 ?
Au6 Au5 Sb5 135.000(1) . 18_565 ?
Au6 Au5 Au5 135.000(1) . 18_565 ?
Sb5 Au5 Au5 0.0 18_565 18_565 ?
Au6 Au5 Sb5 135.0 . 2_655 ?
Sb5 Au5 Sb5 90.0 18_565 2_655 ?
Au5 Au5 Sb5 90.0 18_565 2_655 ?
Au6 Au5 Au5 135.0 . 2_655 ?
Sb5 Au5 Au5 90.0 18_565 2_655 ?
Au5 Au5 Au5 90.0 18_565 2_655 ?
Sb5 Au5 Au5 0.0 2_655 2_655 ?
Au6 Au5 Sb5 180.0 . 17_665 ?
Sb5 Au5 Sb5 45.0 18_565 17_665 ?
Au5 Au5 Sb5 45.0 18_565 17_665 ?
Sb5 Au5 Sb5 45.0 2_655 17_665 ?
Au5 Au5 Sb5 45.0 2_655 17_665 ?
Au6 Au5 Au5 180.0 . 17_665 ?
Sb5 Au5 Au5 45.0 18_565 17_665 ?
Au5 Au5 Au5 45.0 18_565 17_665 ?
Sb5 Au5 Au5 45.0 2_655 17_665 ?
Au5 Au5 Au5 45.0 2_655 17_665 ?
Sb5 Au5 Au5 0.0 17_665 17_665 ?
Au6 Au5 Au2 78.01(6) . . ?
Sb5 Au5 Au2 130.34(6) 18_565 . ?
Au5 Au5 Au2 130.34(6) 18_565 . ?
Sb5 Au5 Au2 69.31(6) 2_655 . ?
Au5 Au5 Au2 69.31(6) 2_655 . ?
Sb5 Au5 Au2 101.99(6) 17_665 . ?
Au5 Au5 Au2 101.99(6) 17_665 . ?
Au6 Au5 Sb2 78.01(6) . 19 ?
Sb5 Au5 Sb2 130.34(6) 18_565 19 ?
Au5 Au5 Sb2 130.34(6) 18_565 19 ?
Sb5 Au5 Sb2 69.31(6) 2_655 19 ?
Au5 Au5 Sb2 69.31(6) 2_655 19 ?
Sb5 Au5 Sb2 101.99(6) 17_665 19 ?
Au5 Au5 Sb2 101.99(6) 17_665 19 ?
Au2 Au5 Sb2 85.0 . 19 ?
Au6 Au5 Au2 78.01(6) . 19 ?
Sb5 Au5 Au2 130.34(6) 18_565 19 ?
Au5 Au5 Au2 130.34(6) 18_565 19 ?
Sb5 Au5 Au2 69.31(6) 2_655 19 ?
Au5 Au5 Au2 69.31(6) 2_655 19 ?
Sb5 Au5 Au2 101.99(6) 17_665 19 ?
Au5 Au5 Au2 101.99(6) 17_665 19 ?
Au2 Au5 Au2 84.97(11) . 19 ?
Sb2 Au5 Au2 0.0 19 19 ?
Au5 Au6 Sb6 180.0 . 17_565 ?
Au5 Au6 Au6 180.0 . 17_565 ?
Sb6 Au6 Au6 0.0 17_565 17_565 ?
Au5 Au6 Au2 77.33(8) . . ?
Sb6 Au6 Au2 102.67(8) 17_565 . ?
Au6 Au6 Au2 102.67(8) 17_565 . ?
Au5 Au6 Sb2 77.33(8) . 4_565 ?
Sb6 Au6 Sb2 102.67(8) 17_565 4_565 ?
Au6 Au6 Sb2 102.67(8) 17_565 4_565 ?
Au2 Au6 Sb2 89.8 . 4_565 ?
Au5 Au6 Au2 77.33(8) . 4_565 ?
Sb6 Au6 Au2 102.67(8) 17_565 4_565 ?
Au6 Au6 Au2 102.67(8) 17_565 4_565 ?
Au2 Au6 Au2 89.79(10) . 4_565 ?
Sb2 Au6 Au2 0.0 4_565 4_565 ?
Au5 Au6 Au2 77.33(8) . 19 ?
Sb6 Au6 Au2 102.67(8) 17_565 19 ?
Au6 Au6 Au2 102.67(8) 17_565 19 ?
Au2 Au6 Au2 84.70(11) . 19 ?
Sb2 Au6 Au2 154.7 4_565 19 ?
Au2 Au6 Au2 154.67(16) 4_565 19 ?
Au5 Au6 Sb2 77.33(8) . 19 ?
Sb6 Au6 Sb2 102.67(8) 17_565 19 ?
Au6 Au6 Sb2 102.67(8) 17_565 19 ?
Au2 Au6 Sb2 84.7 . 19 ?
Sb2 Au6 Sb2 154.67(16) 4_565 19 ?
Au2 Au6 Sb2 154.67(16) 4_565 19 ?
Au2 Au6 Sb2 0.00(3) 19 19 ?
Au5 Au6 Au2 77.33(8) . 18_565 ?
Sb6 Au6 Au2 102.67(8) 17_565 18_565 ?
Au6 Au6 Au2 102.67(8) 17_565 18_565 ?
Au2 Au6 Au2 154.67(16) . 18_565 ?
Sb2 Au6 Au2 84.7 4_565 18_565 ?
Au2 Au6 Au2 84.70(11) 4_565 18_565 ?
Au2 Au6 Au2 89.79(10) 19 18_565 ?
Sb2 Au6 Au2 89.8 19 18_565 ?
Au5 Au6 Sb2 77.33(8) . 18_565 ?
Sb6 Au6 Sb2 102.67(8) 17_565 18_565 ?
Au6 Au6 Sb2 102.67(8) 17_565 18_565 ?
Au2 Au6 Sb2 154.7 . 18_565 ?
Sb2 Au6 Sb2 84.70(11) 4_565 18_565 ?
Au2 Au6 Sb2 84.70(11) 4_565 18_565 ?
Au2 Au6 Sb2 89.79(10) 19 18_565 ?
Sb2 Au6 Sb2 89.79(10) 19 18_565 ?
Au2 Au6 Sb2 0.00(4) 18_565 18_565 ?
Sb2 Au3 Au2 0.0 25 25 ?
Sb2 Au3 Sb2 153.68(10) 25 27_445 ?
Au2 Au3 Sb2 153.68(10) 25 27_445 ?
Sb2 Au3 Au2 153.7 25 27_445 ?
Au2 Au3 Au2 153.68(10) 25 27_445 ?
Sb2 Au3 Au2 0.0 27_445 27_445 ?
Sb2 Au3 Sb2 87.03(2) 25 28_545 ?
Au2 Au3 Sb2 87.03(2) 25 28_545 ?
Sb2 Au3 Sb2 87.03(2) 27_445 28_545 ?
Au2 Au3 Sb2 87.03(2) 27_445 28_545 ?
Sb2 Au3 Au2 87.0 25 26_455 ?
Au2 Au3 Au2 87.03(2) 25 26_455 ?
Sb2 Au3 Au2 87.0 27_445 26_455 ?
Au2 Au3 Au2 87.03(2) 27_445 26_455 ?
Sb2 Au3 Au2 153.7 28_545 26_455 ?
Sb2 Au3 Sb2 87.03(2) 25 26_455 ?
Au2 Au3 Sb2 87.03(2) 25 26_455 ?
Sb2 Au3 Sb2 87.03(2) 27_445 26_455 ?
Au2 Au3 Sb2 87.03(2) 27_445 26_455 ?
Sb2 Au3 Sb2 153.68(10) 28_545 26_455 ?
Au2 Au3 Sb2 0.00(3) 26_455 26_455 ?
Sb2 Au3 Au2 87.0 25 28_545 ?
Au2 Au3 Au2 87.03(2) 25 28_545 ?
Sb2 Au3 Au2 87.0 27_445 28_545 ?
Au2 Au3 Au2 87.03(2) 27_445 28_545 ?
Sb2 Au3 Au2 0.0 28_545 28_545 ?
Au2 Au3 Au2 153.68(10) 26_455 28_545 ?
Sb2 Au3 Au2 153.7 26_455 28_545 ?
Sb2 Au3 Sb5 57.92(4) 25 26_455 ?
Au2 Au3 Sb5 57.92(4) 25 26_455 ?
Sb2 Au3 Sb5 97.59(9) 27_445 26_455 ?
Au2 Au3 Sb5 97.59(9) 27_445 26_455 ?
Sb2 Au3 Sb5 97.59(9) 28_545 26_455 ?
Au2 Au3 Sb5 57.92(4) 26_455 26_455 ?
Sb2 Au3 Sb5 57.92(4) 26_455 26_455 ?
Au2 Au3 Sb5 97.59(9) 28_545 26_455 ?
Sb2 Au3 Sb5 57.92(4) 25 25 ?
Au2 Au3 Sb5 57.92(4) 25 25 ?
Sb2 Au3 Sb5 97.59(9) 27_445 25 ?
Au2 Au3 Sb5 97.59(9) 27_445 25 ?
Sb2 Au3 Sb5 57.92(4) 28_545 25 ?
Au2 Au3 Sb5 97.59(9) 26_455 25 ?
Sb2 Au3 Sb5 97.59(9) 26_455 25 ?
Au2 Au3 Sb5 57.92(4) 28_545 25 ?
Sb5 Au3 Sb5 39.82(9) 26_455 25 ?
Sb2 Au3 Au5 57.92(4) 25 26_455 ?
Au2 Au3 Au5 57.92(4) 25 26_455 ?
Sb2 Au3 Au5 97.59(9) 27_445 26_455 ?
Au2 Au3 Au5 97.59(9) 27_445 26_455 ?
Sb2 Au3 Au5 97.59(9) 28_545 26_455 ?
Au2 Au3 Au5 57.92(4) 26_455 26_455 ?
Sb2 Au3 Au5 57.92(4) 26_455 26_455 ?
Au2 Au3 Au5 97.59(9) 28_545 26_455 ?
Sb5 Au3 Au5 0.0 26_455 26_455 ?
Sb5 Au3 Au5 39.8 25 26_455 ?
Sb2 Au3 Au5 57.92(4) 25 25 ?
Au2 Au3 Au5 57.92(4) 25 25 ?
Sb2 Au3 Au5 97.59(9) 27_445 25 ?
Au2 Au3 Au5 97.59(9) 27_445 25 ?
Sb2 Au3 Au5 57.92(4) 28_545 25 ?
Au2 Au3 Au5 97.59(9) 26_455 25 ?
Sb2 Au3 Au5 97.59(9) 26_455 25 ?
Au2 Au3 Au5 57.92(4) 28_545 25 ?
Sb5 Au3 Au5 39.8 26_455 25 ?
Sb5 Au3 Au5 0.0 25 25 ?
Au5 Au3 Au5 39.82(9) 26_455 25 ?
 
_refine_diff_density_max    4.943
_refine_diff_density_min   -5.830
_refine_diff_density_rms    1.103



 
 
data_GdAuSb6131_0m
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Au11.98 Gd2 Sb3.02' 
_chemical_formula_weight          3042.29

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Au'  'Au'  -2.0133   8.8022
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Gd'  'Gd'  -0.1653   3.9035
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            139
_space_group_name_H-M_alt         'I 4/m m m'
_space_group_name_Hall            '-I 4 2'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x, z'
 '-x, -y, z'
 'y, -x, z'
 'x, -y, -z'
 'y, x, -z'
 '-x, y, -z'
 '-y, -x, -z'
 'x+1/2, y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 'y+1/2, x+1/2, -z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 '-y+1/2, -x+1/2, -z+1/2'
 '-x, -y, -z'
 'y, -x, -z'
 'x, y, -z'
 '-y, x, -z'
 '-x, y, z'
 '-y, -x, z'
 'x, -y, z'
 'y, x, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 '-x+1/2, y+1/2, z+1/2'
 '-y+1/2, -x+1/2, z+1/2'
 'x+1/2, -y+1/2, z+1/2'
 'y+1/2, x+1/2, z+1/2'
 
_cell_length_a                    7.3070(6)
_cell_length_b                    7.307(9)
_cell_length_c                    14.0497(14)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      750.15(14)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     2749
_cell_measurement_theta_min       2.900
_cell_measurement_theta_max       28.419
 
_exptl_crystal_description        'irregular fragment'
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     13.469         
_exptl_crystal_F_000              2457
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.09
_exptl_crystal_size_mid           0.09
_exptl_crystal_size_min           0.08
_exptl_absorpt_coefficient_mu     130.680
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.02
_exptl_absorpt_correction_T_max   0.05
_exptl_absorpt_process_details    'Blessing, 1995'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker Venture'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             2749
_diffrn_reflns_av_unetI/netI      0.0675
_diffrn_reflns_av_R_equivalents   0.1283
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.900
_diffrn_reflns_theta_max          28.419
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              312
_reflns_number_gt                 232
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0576P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          312
_refine_ls_number_parameters      27
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0689
_refine_ls_R_factor_gt            0.0462
_refine_ls_wR_factor_ref          0.1155
_refine_ls_wR_factor_gt           0.1039
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.054
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Au1 Au 0.0000 0.0000 0.0000 0.0096(18) Uani 0.48(6) 16 d S T P . .
Sb1 Sb 0.0000 0.0000 0.0000 0.0096(18) Uani 0.52(6) 16 d S T P . .
Au2 Au 0.20857(13) 0.20857(13) 0.14448(8) 0.0125(5) Uani 0.98(5) 2 d S T P . .
Sb2 Sb 0.20857(13) 0.20857(13) 0.14448(8) 0.0125(5) Uani 0.02(5) 2 d S T P . .
Gd4 Gd 0.5000 0.0000 0.2500 0.0093(11) Uani 1 8 d S T P . .
Au5 Au 0.2941(5) 0.5000 0.0000 0.0112(14) Uani 0.47(3) 4 d S T P . .
Sb5 Sb 0.2941(5) 0.5000 0.0000 0.0112(14) Uani 0.03(3) 4 d S T P . .
Au3 Au 0.0000 0.0000 0.3055(2) 0.0081(12) Uani 0.47(5) 8 d S T P . .
Sb3 Sb 0.0000 0.0000 0.3055(2) 0.0081(12) Uani 0.53(5) 8 d S T P . .
Au6 Au 0.1180(7) 0.5000 0.0000 0.0088(18) Uani 0.21(3) 4 d S T P . .
Sb6 Sb 0.1180(7) 0.5000 0.0000 0.0088(18) Uani 0.29(3) 4 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 Sb2 2.9606(16) 17 ?
Au1 Au2 2.9606(16) 17 ?
Au1 Sb2 2.9606(16) 20 ?
Au1 Sb2 2.9606(16) 4 ?
Au1 Au2 2.9606(16) 2 ?
Au1 Au2 2.9606(16) 18 ?
Au1 Sb2 2.9606(16) 18 ?
Au1 Sb2 2.9606(16) 2 ?
Au1 Au2 2.9606(16) 4 ?
Au1 Au2 2.9606(16) 20 ?
Au1 Au2 2.9606(16) 3 ?
Au1 Sb2 2.9606(16) 19 ?
Au2 Au5 3.008(2) . ?
Au2 Sb5 3.0076(14) 2_655 ?
Au2 Au5 3.0076(14) 2_655 ?
Au2 Gd4 3.0092(12) . ?
Au2 Gd4 3.009(2) 25 ?
Au2 Au6 3.016(2) . ?
Au2 Sb6 3.0155(15) 2_655 ?
Au2 Au6 3.0155(15) 2_655 ?
Gd4 Sb2 3.0092(12) 4 ?
Gd4 Sb2 3.009(2) 26 ?
Gd4 Au2 3.0092(12) 4 ?
Gd4 Au2 3.009(2) 26 ?
Gd4 Sb2 3.009(2) 28_545 ?
Gd4 Au2 3.0092(12) 2_655 ?
Gd4 Sb2 3.0092(12) 2_655 ?
Gd4 Sb2 3.009(2) 25 ?
Gd4 Au2 3.009(2) 25 ?
Gd4 Au2 3.009(2) 28_545 ?
Gd4 Au2 3.0092(12) 3_655 ?
Gd4 Au2 3.009(2) 27_545 ?
Au5 Au6 1.287(7) . ?
Au5 Sb5 2.128(6) 18_565 ?
Au5 Au5 2.128(6) 18_565 ?
Au5 Sb5 2.128(6) 2_655 ?
Au5 Au5 2.128(6) 2_655 ?
Au5 Au2 3.008(2) 19 ?
Au5 Sb2 3.008(2) 19 ?
Au5 Au2 3.008(2) 4_565 ?
Au5 Sb2 3.008(2) 4_565 ?
Au3 Sb2 3.093(2) 25 ?
Au3 Au2 3.093(2) 25 ?
Au3 Sb2 3.093(2) 27_445 ?
Au3 Au2 3.093(2) 27_445 ?
Au3 Sb2 3.093(2) 28_545 ?
Au3 Au2 3.093(2) 26_455 ?
Au3 Sb2 3.093(2) 26_455 ?
Au3 Au2 3.093(2) 28_545 ?
Au3 Sb5 3.119(3) 26_455 ?
Au3 Sb5 3.119(3) 25 ?
Au3 Au5 3.119(3) 26_455 ?
Au3 Au5 3.119(3) 25 ?
Au6 Sb6 1.724(10) 17_565 ?
Au6 Au6 1.724(10) 17_565 ?
Au6 Sb5 3.011(6) 17_565 ?
Au6 Au5 3.011(6) 17_565 ?
Au6 Au2 3.016(2) 4_565 ?
Au6 Sb2 3.016(2) 4_565 ?
Au6 Sb2 3.016(2) 19 ?
Au6 Au2 3.016(2) 19 ?
 
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
Sb2 Au1 Au2 0.0 17 17 ?
Sb2 Au1 Sb2 61.96(7) 17 20 ?
Au2 Au1 Sb2 61.96(7) 17 20 ?
Sb2 Au1 Sb2 118.04(7) 17 4 ?
Au2 Au1 Sb2 118.04(7) 17 4 ?
Sb2 Au1 Sb2 180.00(4) 20 4 ?
Sb2 Au1 Au2 118.0 17 2 ?
Au2 Au1 Au2 118.04(3) 17 2 ?
Sb2 Au1 Au2 86.6 20 2 ?
Sb2 Au1 Au2 93.4 4 2 ?
Sb2 Au1 Au2 62.0 17 18 ?
Au2 Au1 Au2 61.96(3) 17 18 ?
Sb2 Au1 Au2 93.4 20 18 ?
Sb2 Au1 Au2 86.6 4 18 ?
Au2 Au1 Au2 180.00(3) 2 18 ?
Sb2 Au1 Sb2 61.96(3) 17 18 ?
Au2 Au1 Sb2 61.96(3) 17 18 ?
Sb2 Au1 Sb2 93.43(6) 20 18 ?
Sb2 Au1 Sb2 86.57(6) 4 18 ?
Au2 Au1 Sb2 180.00(3) 2 18 ?
Au2 Au1 Sb2 0.00(3) 18 18 ?
Sb2 Au1 Sb2 118.04(3) 17 2 ?
Au2 Au1 Sb2 118.04(3) 17 2 ?
Sb2 Au1 Sb2 86.57(6) 20 2 ?
Sb2 Au1 Sb2 93.43(6) 4 2 ?
Au2 Au1 Sb2 0.00(3) 2 2 ?
Au2 Au1 Sb2 180.00(3) 18 2 ?
Sb2 Au1 Sb2 180.00(3) 18 2 ?
Sb2 Au1 Au2 118.0 17 4 ?
Au2 Au1 Au2 118.04(7) 17 4 ?
Sb2 Au1 Au2 180.0 20 4 ?
Sb2 Au1 Au2 0.0 4 4 ?
Au2 Au1 Au2 93.43(6) 2 4 ?
Au2 Au1 Au2 86.57(6) 18 4 ?
Sb2 Au1 Au2 86.6 18 4 ?
Sb2 Au1 Au2 93.4 2 4 ?
Sb2 Au1 Au2 62.0 17 20 ?
Au2 Au1 Au2 61.96(7) 17 20 ?
Sb2 Au1 Au2 0.0 20 20 ?
Sb2 Au1 Au2 180.0 4 20 ?
Au2 Au1 Au2 86.57(6) 2 20 ?
Au2 Au1 Au2 93.43(6) 18 20 ?
Sb2 Au1 Au2 93.4 18 20 ?
Sb2 Au1 Au2 86.6 2 20 ?
Au2 Au1 Au2 180.00(3) 4 20 ?
Sb2 Au1 Au2 86.6 17 3 ?
Au2 Au1 Au2 86.57(6) 17 3 ?
Sb2 Au1 Au2 118.0 20 3 ?
Sb2 Au1 Au2 62.0 4 3 ?
Au2 Au1 Au2 61.96(7) 2 3 ?
Au2 Au1 Au2 118.04(7) 18 3 ?
Sb2 Au1 Au2 118.0 18 3 ?
Sb2 Au1 Au2 62.0 2 3 ?
Au2 Au1 Au2 61.96(3) 4 3 ?
Au2 Au1 Au2 118.04(3) 20 3 ?
Sb2 Au1 Sb2 93.43(6) 17 19 ?
Au2 Au1 Sb2 93.43(6) 17 19 ?
Sb2 Au1 Sb2 61.96(3) 20 19 ?
Sb2 Au1 Sb2 118.04(3) 4 19 ?
Au2 Au1 Sb2 118.04(7) 2 19 ?
Au2 Au1 Sb2 61.96(7) 18 19 ?
Sb2 Au1 Sb2 61.96(7) 18 19 ?
Sb2 Au1 Sb2 118.04(7) 2 19 ?
Au2 Au1 Sb2 118.04(3) 4 19 ?
Au2 Au1 Sb2 61.96(3) 20 19 ?
Au2 Au1 Sb2 180.0 3 19 ?
Au1 Au2 Au5 90.50(7) . . ?
Au1 Au2 Sb5 90.50(5) . 2_655 ?
Au5 Au2 Sb5 41.4 . 2_655 ?
Au1 Au2 Au5 90.50(5) . 2_655 ?
Au5 Au2 Au5 41.43(13) . 2_655 ?
Sb5 Au2 Au5 0.0 2_655 2_655 ?
Au1 Au2 Gd4 116.19(6) . . ?
Au5 Au2 Gd4 122.96(9) . . ?
Sb5 Au2 Gd4 86.37(4) 2_655 . ?
Au5 Au2 Gd4 86.37(4) 2_655 . ?
Au1 Au2 Gd4 116.19(4) . 25 ?
Au5 Au2 Gd4 86.37(8) . 25 ?
Sb5 Au2 Gd4 122.96(10) 2_655 25 ?
Au5 Au2 Gd4 122.96(10) 2_655 25 ?
Gd4 Au2 Gd4 118.30(5) . 25 ?
Au1 Au2 Au6 77.82(8) . . ?
Au5 Au2 Au6 24.68(12) . . ?
Sb5 Au2 Au6 63.54(10) 2_655 . ?
Au5 Au2 Au6 63.54(10) 2_655 . ?
Gd4 Au2 Au6 147.63(10) . . ?
Gd4 Au2 Au6 73.78(7) 25 . ?
Au1 Au2 Sb6 77.82(5) . 2_655 ?
Au5 Au2 Sb6 63.54(11) . 2_655 ?
Sb5 Au2 Sb6 24.68(12) 2_655 2_655 ?
Au5 Au2 Sb6 24.68(12) 2_655 2_655 ?
Gd4 Au2 Sb6 73.78(5) . 2_655 ?
Gd4 Au2 Sb6 147.63(10) 25 2_655 ?
Au6 Au2 Sb6 81.8 . 2_655 ?
Au1 Au2 Au6 77.82(5) . 2_655 ?
Au5 Au2 Au6 63.54(11) . 2_655 ?
Sb5 Au2 Au6 24.68(12) 2_655 2_655 ?
Au5 Au2 Au6 24.68(12) 2_655 2_655 ?
Gd4 Au2 Au6 73.78(5) . 2_655 ?
Gd4 Au2 Au6 147.63(10) 25 2_655 ?
Au6 Au2 Au6 81.78(15) . 2_655 ?
Sb6 Au2 Au6 0.0 2_655 2_655 ?
Sb2 Gd4 Sb2 163.64(5) 4 26 ?
Sb2 Gd4 Au2 0.0 4 4 ?
Sb2 Gd4 Au2 163.6 26 4 ?
Sb2 Gd4 Au2 163.6 4 26 ?
Sb2 Gd4 Au2 0.0 26 26 ?
Au2 Gd4 Au2 163.64(5) 4 26 ?
Sb2 Gd4 Sb2 61.70(5) 4 28_545 ?
Sb2 Gd4 Sb2 120.97(6) 26 28_545 ?
Au2 Gd4 Sb2 61.70(5) 4 28_545 ?
Au2 Gd4 Sb2 120.97(6) 26 28_545 ?
Sb2 Gd4 Au2 121.0 4 2_655 ?
Sb2 Gd4 Au2 61.7 26 2_655 ?
Au2 Gd4 Au2 120.97(4) 4 2_655 ?
Au2 Gd4 Au2 61.70(5) 26 2_655 ?
Sb2 Gd4 Au2 163.6 28_545 2_655 ?
Sb2 Gd4 Sb2 120.97(4) 4 2_655 ?
Sb2 Gd4 Sb2 61.70(5) 26 2_655 ?
Au2 Gd4 Sb2 120.97(4) 4 2_655 ?
Au2 Gd4 Sb2 61.70(5) 26 2_655 ?
Sb2 Gd4 Sb2 163.64(5) 28_545 2_655 ?
Au2 Gd4 Sb2 0.00(4) 2_655 2_655 ?
Sb2 Gd4 Sb2 104.05(4) 4 25 ?
Sb2 Gd4 Sb2 60.85(6) 26 25 ?
Au2 Gd4 Sb2 104.05(4) 4 25 ?
Au2 Gd4 Sb2 60.85(6) 26 25 ?
Sb2 Gd4 Sb2 90.09(8) 28_545 25 ?
Au2 Gd4 Sb2 104.05(7) 2_655 25 ?
Sb2 Gd4 Sb2 104.05(7) 2_655 25 ?
Sb2 Gd4 Au2 104.0 4 25 ?
Sb2 Gd4 Au2 60.9 26 25 ?
Au2 Gd4 Au2 104.05(4) 4 25 ?
Au2 Gd4 Au2 60.85(6) 26 25 ?
Sb2 Gd4 Au2 90.1 28_545 25 ?
Au2 Gd4 Au2 104.05(7) 2_655 25 ?
Sb2 Gd4 Au2 104.0 2_655 25 ?
Sb2 Gd4 Au2 0.0 25 25 ?
Sb2 Gd4 Au2 61.7 4 28_545 ?
Sb2 Gd4 Au2 121.0 26 28_545 ?
Au2 Gd4 Au2 61.70(5) 4 28_545 ?
Au2 Gd4 Au2 120.97(6) 26 28_545 ?
Sb2 Gd4 Au2 0.0 28_545 28_545 ?
Au2 Gd4 Au2 163.64(5) 2_655 28_545 ?
Sb2 Gd4 Au2 163.6 2_655 28_545 ?
Sb2 Gd4 Au2 90.1 25 28_545 ?
Au2 Gd4 Au2 90.09(8) 25 28_545 ?
Sb2 Gd4 Au2 90.1 4 3_655 ?
Sb2 Gd4 Au2 104.0 26 3_655 ?
Au2 Gd4 Au2 90.09(6) 4 3_655 ?
Au2 Gd4 Au2 104.05(4) 26 3_655 ?
Sb2 Gd4 Au2 104.0 28_545 3_655 ?
Au2 Gd4 Au2 60.85(7) 2_655 3_655 ?
Sb2 Gd4 Au2 60.9 2_655 3_655 ?
Sb2 Gd4 Au2 163.6 25 3_655 ?
Au2 Gd4 Au2 163.64(5) 25 3_655 ?
Au2 Gd4 Au2 104.05(7) 28_545 3_655 ?
Sb2 Gd4 Au2 104.0 4 27_545 ?
Sb2 Gd4 Au2 90.1 26 27_545 ?
Au2 Gd4 Au2 104.05(7) 4 27_545 ?
Au2 Gd4 Au2 90.09(8) 26 27_545 ?
Sb2 Gd4 Au2 60.9 28_545 27_545 ?
Au2 Gd4 Au2 104.05(4) 2_655 27_545 ?
Sb2 Gd4 Au2 104.0 2_655 27_545 ?
Sb2 Gd4 Au2 121.0 25 27_545 ?
Au2 Gd4 Au2 120.97(6) 25 27_545 ?
Au2 Gd4 Au2 60.85(6) 28_545 27_545 ?
Au2 Gd4 Au2 61.70(5) 3_655 27_545 ?
Au6 Au5 Sb5 135.00(3) . 18_565 ?
Au6 Au5 Au5 135.00(3) . 18_565 ?
Sb5 Au5 Au5 0.0 18_565 18_565 ?
Au6 Au5 Sb5 135.00(3) . 2_655 ?
Sb5 Au5 Sb5 90.00(7) 18_565 2_655 ?
Au5 Au5 Sb5 90.00(7) 18_565 2_655 ?
Au6 Au5 Au5 135.00(3) . 2_655 ?
Sb5 Au5 Au5 90.0 18_565 2_655 ?
Au5 Au5 Au5 90.00(7) 18_565 2_655 ?
Sb5 Au5 Au5 0.0 2_655 2_655 ?
Au6 Au5 Au2 78.01(8) . . ?
Sb5 Au5 Au2 130.36(7) 18_565 . ?
Au5 Au5 Au2 130.36(7) 18_565 . ?
Sb5 Au5 Au2 69.29(8) 2_655 . ?
Au5 Au5 Au2 69.29(8) 2_655 . ?
Au6 Au5 Au2 78.01(8) . 19 ?
Sb5 Au5 Au2 130.36(7) 18_565 19 ?
Au5 Au5 Au2 130.36(7) 18_565 19 ?
Sb5 Au5 Au2 69.29(8) 2_655 19 ?
Au5 Au5 Au2 69.29(8) 2_655 19 ?
Au2 Au5 Au2 84.89(8) . 19 ?
Au6 Au5 Sb2 78.01(8) . 19 ?
Sb5 Au5 Sb2 130.36(7) 18_565 19 ?
Au5 Au5 Sb2 130.36(7) 18_565 19 ?
Sb5 Au5 Sb2 69.29(8) 2_655 19 ?
Au5 Au5 Sb2 69.29(8) 2_655 19 ?
Au2 Au5 Sb2 84.9 . 19 ?
Au2 Au5 Sb2 0.00(7) 19 19 ?
Au6 Au5 Au2 78.01(8) . 4_565 ?
Sb5 Au5 Au2 69.29(8) 18_565 4_565 ?
Au5 Au5 Au2 69.29(8) 18_565 4_565 ?
Sb5 Au5 Au2 130.36(7) 2_655 4_565 ?
Au5 Au5 Au2 130.36(7) 2_655 4_565 ?
Au2 Au5 Au2 90.15(8) . 4_565 ?
Au2 Au5 Au2 156.01(15) 19 4_565 ?
Sb2 Au5 Au2 156.0 19 4_565 ?
Au6 Au5 Sb2 78.01(8) . 4_565 ?
Sb5 Au5 Sb2 69.29(8) 18_565 4_565 ?
Au5 Au5 Sb2 69.29(8) 18_565 4_565 ?
Sb5 Au5 Sb2 130.36(7) 2_655 4_565 ?
Au5 Au5 Sb2 130.36(7) 2_655 4_565 ?
Au2 Au5 Sb2 90.2 . 4_565 ?
Au2 Au5 Sb2 156.01(15) 19 4_565 ?
Sb2 Au5 Sb2 156.01(15) 19 4_565 ?
Au2 Au5 Sb2 0.00(3) 4_565 4_565 ?
Sb2 Au3 Au2 0.0 25 25 ?
Sb2 Au3 Sb2 153.73(11) 25 27_445 ?
Au2 Au3 Sb2 153.73(11) 25 27_445 ?
Sb2 Au3 Au2 153.7 25 27_445 ?
Au2 Au3 Au2 153.73(11) 25 27_445 ?
Sb2 Au3 Au2 0.0 27_445 27_445 ?
Sb2 Au3 Sb2 87.04(7) 25 28_545 ?
Au2 Au3 Sb2 87.04(7) 25 28_545 ?
Sb2 Au3 Sb2 87.04(6) 27_445 28_545 ?
Au2 Au3 Sb2 87.04(6) 27_445 28_545 ?
Sb2 Au3 Au2 87.0 25 26_455 ?
Au2 Au3 Au2 87.04(6) 25 26_455 ?
Sb2 Au3 Au2 87.0 27_445 26_455 ?
Au2 Au3 Au2 87.04(7) 27_445 26_455 ?
Sb2 Au3 Au2 153.7 28_545 26_455 ?
Sb2 Au3 Sb2 87.04(6) 25 26_455 ?
Au2 Au3 Sb2 87.04(6) 25 26_455 ?
Sb2 Au3 Sb2 87.04(7) 27_445 26_455 ?
Au2 Au3 Sb2 87.04(7) 27_445 26_455 ?
Sb2 Au3 Sb2 153.73(11) 28_545 26_455 ?
Au2 Au3 Sb2 0.00(5) 26_455 26_455 ?
Sb2 Au3 Au2 87.0 25 28_545 ?
Au2 Au3 Au2 87.04(7) 25 28_545 ?
Sb2 Au3 Au2 87.0 27_445 28_545 ?
Au2 Au3 Au2 87.04(6) 27_445 28_545 ?
Sb2 Au3 Au2 0.0 28_545 28_545 ?
Au2 Au3 Au2 153.73(11) 26_455 28_545 ?
Sb2 Au3 Au2 153.7 26_455 28_545 ?
Sb2 Au3 Sb5 57.91(6) 25 26_455 ?
Au2 Au3 Sb5 57.91(6) 25 26_455 ?
Sb2 Au3 Sb5 97.64(9) 27_445 26_455 ?
Au2 Au3 Sb5 97.64(9) 27_445 26_455 ?
Sb2 Au3 Sb5 97.64(9) 28_545 26_455 ?
Au2 Au3 Sb5 57.91(6) 26_455 26_455 ?
Sb2 Au3 Sb5 57.91(6) 26_455 26_455 ?
Au2 Au3 Sb5 97.64(9) 28_545 26_455 ?
Sb2 Au3 Sb5 57.91(6) 25 25 ?
Au2 Au3 Sb5 57.91(6) 25 25 ?
Sb2 Au3 Sb5 97.64(8) 27_445 25 ?
Au2 Au3 Sb5 97.64(8) 27_445 25 ?
Sb2 Au3 Sb5 57.91(6) 28_545 25 ?
Au2 Au3 Sb5 97.64(8) 26_455 25 ?
Sb2 Au3 Sb5 97.64(8) 26_455 25 ?
Au2 Au3 Sb5 57.91(6) 28_545 25 ?
Sb5 Au3 Sb5 39.88(9) 26_455 25 ?
Sb2 Au3 Au5 57.91(6) 25 26_455 ?
Au2 Au3 Au5 57.91(6) 25 26_455 ?
Sb2 Au3 Au5 97.64(9) 27_445 26_455 ?
Au2 Au3 Au5 97.64(9) 27_445 26_455 ?
Sb2 Au3 Au5 97.64(9) 28_545 26_455 ?
Au2 Au3 Au5 57.91(6) 26_455 26_455 ?
Sb2 Au3 Au5 57.91(6) 26_455 26_455 ?
Au2 Au3 Au5 97.64(9) 28_545 26_455 ?
Sb5 Au3 Au5 0.0 26_455 26_455 ?
Sb5 Au3 Au5 39.9 25 26_455 ?
Sb2 Au3 Au5 57.91(6) 25 25 ?
Au2 Au3 Au5 57.91(6) 25 25 ?
Sb2 Au3 Au5 97.64(8) 27_445 25 ?
Au2 Au3 Au5 97.64(8) 27_445 25 ?
Sb2 Au3 Au5 57.91(6) 28_545 25 ?
Au2 Au3 Au5 97.64(8) 26_455 25 ?
Sb2 Au3 Au5 97.64(8) 26_455 25 ?
Au2 Au3 Au5 57.91(6) 28_545 25 ?
Sb5 Au3 Au5 39.9 26_455 25 ?
Sb5 Au3 Au5 0.0 25 25 ?
Au5 Au3 Au5 39.88(9) 26_455 25 ?
Au5 Au6 Sb6 180.0 . 17_565 ?
Au5 Au6 Au6 180.0 . 17_565 ?
Sb6 Au6 Au6 0.0 17_565 17_565 ?
Au5 Au6 Sb5 180.0 . 17_565 ?
Sb6 Au6 Sb5 0.0 17_565 17_565 ?
Au6 Au6 Sb5 0.0 17_565 17_565 ?
Au5 Au6 Au5 180.0 . 17_565 ?
Sb6 Au6 Au5 0.0 17_565 17_565 ?
Au6 Au6 Au5 0.0 17_565 17_565 ?
Sb5 Au6 Au5 0.0 17_565 17_565 ?
Au5 Au6 Au2 77.32(10) . . ?
Sb6 Au6 Au2 102.68(10) 17_565 . ?
Au6 Au6 Au2 102.68(10) 17_565 . ?
Sb5 Au6 Au2 102.68(10) 17_565 . ?
Au5 Au6 Au2 102.68(10) 17_565 . ?
Au5 Au6 Au2 77.32(10) . 4_565 ?
Sb6 Au6 Au2 102.68(10) 17_565 4_565 ?
Au6 Au6 Au2 102.68(10) 17_565 4_565 ?
Sb5 Au6 Au2 102.68(10) 17_565 4_565 ?
Au5 Au6 Au2 102.68(10) 17_565 4_565 ?
Au2 Au6 Au2 89.85(9) . 4_565 ?
Au5 Au6 Sb2 77.32(10) . 4_565 ?
Sb6 Au6 Sb2 102.68(10) 17_565 4_565 ?
Au6 Au6 Sb2 102.68(10) 17_565 4_565 ?
Sb5 Au6 Sb2 102.68(10) 17_565 4_565 ?
Au5 Au6 Sb2 102.68(10) 17_565 4_565 ?
Au2 Au6 Sb2 89.9 . 4_565 ?
Au2 Au6 Sb2 0.00(3) 4_565 4_565 ?
Au5 Au6 Sb2 77.32(10) . 19 ?
Sb6 Au6 Sb2 102.68(10) 17_565 19 ?
Au6 Au6 Sb2 102.68(10) 17_565 19 ?
Sb5 Au6 Sb2 102.68(10) 17_565 19 ?
Au5 Au6 Sb2 102.68(10) 17_565 19 ?
Au2 Au6 Sb2 84.6 . 19 ?
Au2 Au6 Sb2 154.64(19) 4_565 19 ?
Sb2 Au6 Sb2 154.64(19) 4_565 19 ?
Au5 Au6 Au2 77.32(10) . 19 ?
Sb6 Au6 Au2 102.68(10) 17_565 19 ?
Au6 Au6 Au2 102.68(10) 17_565 19 ?
Sb5 Au6 Au2 102.68(10) 17_565 19 ?
Au5 Au6 Au2 102.68(10) 17_565 19 ?
Au2 Au6 Au2 84.62(8) . 19 ?
Au2 Au6 Au2 154.64(19) 4_565 19 ?
Sb2 Au6 Au2 154.6 4_565 19 ?
Sb2 Au6 Au2 0.0 19 19 ?
 
_refine_diff_density_max    3.908
_refine_diff_density_min   -4.951
_refine_diff_density_rms    0.931





 
data_3
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Au4.38 Ba Ga7.62' 
_chemical_formula_weight          1528.93

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ga'  'Ga'   0.2307   1.6083
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ba'  'Ba'  -0.3244   2.2819
 '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'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            140
_space_group_name_H-M_alt         'I 4/m c m'
_space_group_name_Hall            '-I 4 2c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 '-x, y, -z+1/2'
 'x, -y, -z+1/2'
 'y, x, -z+1/2'
 '-y, -x, -z+1/2'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1'
 'x+1/2, -y+1/2, -z+1'
 'y+1/2, x+1/2, -z+1'
 '-y+1/2, -x+1/2, -z+1'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 'x, -y, z-1/2'
 '-x, y, z-1/2'
 '-y, -x, z-1/2'
 'y, x, z-1/2'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
 
_cell_length_a                    8.7740(10)
_cell_length_b                    8.7740(10)
_cell_length_c                    26.064(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2006.5(6)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     5394
_cell_measurement_theta_min       1.563
_cell_measurement_theta_max       24.996
 
_exptl_crystal_description        'irregular fragment'
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     10.123         
_exptl_crystal_F_000              5102.8
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.07
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.05
_exptl_absorpt_coefficient_mu     87.418
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.02
_exptl_absorpt_correction_T_max   0.04
_exptl_absorpt_process_details    'Blessing, 1995'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker CCD'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             5394
_diffrn_reflns_av_unetI/netI      0.0659
_diffrn_reflns_av_R_equivalents   0.1407
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          1.563
_diffrn_reflns_theta_max          24.996
_diffrn_reflns_theta_full         24.996
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              508
_reflns_number_gt                 386
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+1255.4324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.00017(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          508
_refine_ls_number_parameters      52
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0939
_refine_ls_R_factor_gt            0.0733
_refine_ls_wR_factor_ref          0.1687
_refine_ls_wR_factor_gt           0.1587
_refine_ls_goodness_of_fit_ref    1.164
_refine_ls_restrained_S_all       1.164
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.2500 0.0112(13) Uani 1 8 d S T P . .
Ba2 Ba 0.5000 0.5000 0.0000 0.0131(13) Uani 1 8 d S T P . .
Au1 Au 0.33224(15) 0.16776(15) 0.19048(7) 0.0117(7) Uani 1 2 d S T P . .
Au2 Au 0.832(2) 0.668(2) -0.0498(9) 0.004(8) Uani 0.19(18) 2 d S T P . .
Ga2 Ga 0.832(2) 0.668(2) -0.0498(9) 0.004(8) Uani 0.31(18) 2 d S T P . .
Au3 Au 0.863(8) 0.637(8) -0.0482(13) 0.038(10) Uani 0.28(18) 2 d S T P . .
Ga3 Ga 0.863(8) 0.637(8) -0.0482(13) 0.038(10) Uani 0.22(18) 2 d S T P . .
Au4 Au 0.6680(5) 0.8320(5) -0.0692(2) 0.018(2) Uani 0.34(2) 2 d S T P . .
Ga4 Ga 0.6680(5) 0.8320(5) -0.0692(2) 0.018(2) Uani 0.16(2) 2 d S T P . .
Au5 Au 0.6305(12) 0.8695(12) -0.0333(8) 0.052(7) Uani 0.09(2) 2 d S T P . .
Ga5 Ga 0.6305(12) 0.8695(12) -0.0333(8) 0.052(7) Uani 0.41(2) 2 d S T P . .
Au6 Au 0.0524(4) 0.1991(4) 0.12804(11) 0.0180(14) Uani 0.143(14) 1 d . . P . .
Ga6 Ga 0.0524(4) 0.1991(4) 0.12804(11) 0.0180(14) Uani 0.857(14) 1 d . . P . .
Ga7 Ga 0.3780(4) 0.1220(4) 0.2891(2) 0.0117(7) Uani 1 2 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Ba1 Au1 3.6154(10) . ?
Ba1 Au1 3.6154(10) 2 ?
Ba1 Au1 3.6154(10) 25 ?
Ba1 Au1 3.6154(10) 28_545 ?
Ba1 Au1 3.6154(10) 4 ?
Ba1 Au1 3.6154(10) 26_445 ?
Ba1 Au1 3.6154(10) 27_455 ?
Ba1 Au1 3.6154(10) 3 ?
Ba1 Ga7 3.631(3) . ?
Ba1 Ga7 3.631(3) 26_445 ?
Ba1 Ga7 3.631(3) 25 ?
Ba1 Ga7 3.631(3) 27_455 ?
Ba2 Ga2 3.514(14) 18 ?
Ba2 Ga2 3.514(14) 2_665 ?
Ba2 Au2 3.514(14) 18 ?
Ba2 Au2 3.514(14) 2_665 ?
Ba2 Ga2 3.514(14) 17_665 ?
Ba2 Au2 3.514(14) 17_665 ?
Ba2 Ga2 3.514(14) 20_655 ?
Ba2 Ga2 3.514(14) 4_565 ?
Ba2 Au2 3.514(14) 20_655 ?
Ba2 Au2 3.514(14) 4_565 ?
Ba2 Ga2 3.514(14) 19_565 ?
Ba2 Ga2 3.514(14) 3_655 ?
Au1 Ga7 2.629(4) 27 ?
Au1 Ga7 2.629(4) 28_545 ?
Au1 Ga7 2.632(6) . ?
Au1 Ga7 2.662(6) 25 ?
Au1 Ga6 2.783(3) 4 ?
Au1 Au6 2.783(3) 4 ?
Au1 Ga6 2.783(3) 29 ?
Au1 Au6 2.783(3) 29 ?
Au1 Ga6 2.959(4) 31 ?
Au1 Au6 2.959(4) 31 ?
Au1 Au6 2.959(4) . ?
Au2 Au4 2.10(3) . ?
Au2 Au5 2.54(3) . ?
Au2 Ga6 2.558(19) 15_554 ?
Au2 Au6 2.558(19) 15_554 ?
Au2 Ga6 2.558(19) 17_665 ?
Au2 Au6 2.558(19) 17_665 ?
Au2 Ga3 2.584(11) 18 ?
Au2 Au3 2.584(11) 18 ?
Au2 Au2 2.60(5) 18 ?
Au2 Ga2 2.60(5) 18 ?
Au3 Ga5 2.38(7) 3_755 ?
Au3 Au5 2.38(7) 3_755 ?
Au3 Ga5 2.38(7) 4_565 ?
Au3 Au5 2.38(7) 4_565 ?
Au3 Au4 2.48(10) . ?
Au3 Ga3 2.51(7) 18 ?
Au3 Au3 2.51(7) 18 ?
Au3 Au2 2.584(11) 18 ?
Au3 Ga2 2.584(11) 18 ?
Au3 Ga6 2.64(4) 15_554 ?
Au3 Au6 2.64(4) 15_554 ?
Au4 Au5 1.04(2) . ?
Au4 Ga5 2.71(2) 18 ?
Au4 Au5 2.71(2) 18 ?
Au4 Ga6 2.730(5) 13_554 ?
Au4 Au6 2.730(5) 13_554 ?
Au4 Ga6 2.730(5) 20_665 ?
Au4 Au6 2.730(5) 20_665 ?
Au5 Ga5 1.74(4) 18 ?
Au5 Au5 1.74(4) 18 ?
Au5 Ga3 2.38(7) 4_575 ?
Au5 Au3 2.38(7) 4_575 ?
Au5 Ga3 2.38(7) 3_655 ?
Au5 Au3 2.38(7) 3_655 ?
Au5 Ga2 2.67(2) 4_575 ?
Au5 Au2 2.67(2) 4_575 ?
Au6 Ga6 2.555(5) 3 ?
Au6 Au6 2.555(5) 3 ?
Au6 Ga6 2.555(5) 4 ?
Au6 Au6 2.555(5) 4 ?
Au6 Ga2 2.558(19) 17_665 ?
Au6 Au2 2.558(19) 17_665 ?
Au6 Ga3 2.64(4) 17_665 ?
Au6 Au3 2.64(4) 17_665 ?
Au6 Ga4 2.730(5) 19_465 ?
Au6 Au4 2.730(5) 19_465 ?
Au6 Ga7 2.739(6) 25 ?
Au6 Au1 2.783(3) 3 ?
Ga7 Au1 2.629(4) 27 ?
Ga7 Au1 2.629(4) 28_545 ?
Ga7 Au1 2.662(6) 25 ?
Ga7 Ga6 2.739(6) 25 ?
Ga7 Au6 2.739(6) 25 ?
Ga7 Ga6 2.739(6) 7 ?
Ga7 Au6 2.739(6) 7 ?
Ga7 Ga7 2.956(10) 28_545 ?
Ga7 Ga7 2.956(10) 27 ?
Ga7 Ba1 3.631(3) 25 ?
 
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
Au1 Ba1 Au1 129.18(5) . 2 ?
Au1 Ba1 Au1 61.81(5) . 25 ?
Au1 Ba1 Au1 147.21(6) 2 25 ?
Au1 Ba1 Au1 72.53(6) . 28_545 ?
Au1 Ba1 Au1 131.95(5) 2 28_545 ?
Au1 Ba1 Au1 79.39(2) 25 28_545 ?
Au1 Ba1 Au1 79.39(2) . 4 ?
Au1 Ba1 Au1 79.39(2) 2 4 ?
Au1 Ba1 Au1 131.95(6) 25 4 ?
Au1 Ba1 Au1 61.81(5) 28_545 4 ?
Au1 Ba1 Au1 147.21(6) . 26_445 ?
Au1 Ba1 Au1 61.81(5) 2 26_445 ?
Au1 Ba1 Au1 129.18(5) 25 26_445 ?
Au1 Ba1 Au1 79.39(2) 28_545 26_445 ?
Au1 Ba1 Au1 72.53(6) 4 26_445 ?
Au1 Ba1 Au1 131.95(5) . 27_455 ?
Au1 Ba1 Au1 72.53(6) 2 27_455 ?
Au1 Ba1 Au1 79.39(2) 25 27_455 ?
Au1 Ba1 Au1 129.18(5) 28_545 27_455 ?
Au1 Ba1 Au1 147.21(6) 4 27_455 ?
Au1 Ba1 Au1 79.39(2) 26_445 27_455 ?
Au1 Ba1 Au1 79.39(2) . 3 ?
Au1 Ba1 Au1 79.39(2) 2 3 ?
Au1 Ba1 Au1 72.53(6) 25 3 ?
Au1 Ba1 Au1 147.21(6) 28_545 3 ?
Au1 Ba1 Au1 129.18(5) 4 3 ?
Au1 Ba1 Au1 131.95(5) 26_445 3 ?
Au1 Ba1 Au1 61.81(5) 27_455 3 ?
Au1 Ba1 Ga7 42.60(9) . . ?
Au1 Ba1 Ga7 167.67(9) 2 . ?
Au1 Ba1 Ga7 43.11(8) 25 . ?
Au1 Ba1 Ga7 42.54(8) 28_545 . ?
Au1 Ba1 Ga7 89.21(9) 4 . ?
Au1 Ba1 Ga7 119.29(8) 26_445 . ?
Au1 Ba1 Ga7 119.74(9) 27_455 . ?
Au1 Ba1 Ga7 104.74(8) 3 . ?
Au1 Ba1 Ga7 119.29(8) . 26_445 ?
Au1 Ba1 Ga7 43.11(9) 2 26_445 ?
Au1 Ba1 Ga7 167.67(9) 25 26_445 ?
Au1 Ba1 Ga7 89.22(9) 28_545 26_445 ?
Au1 Ba1 Ga7 42.54(8) 4 26_445 ?
Au1 Ba1 Ga7 42.60(9) 26_445 26_445 ?
Au1 Ba1 Ga7 104.74(8) 27_455 26_445 ?
Au1 Ba1 Ga7 119.74(9) 3 26_445 ?
Ga7 Ba1 Ga7 128.13(15) . 26_445 ?
Au1 Ba1 Ga7 43.11(8) . 25 ?
Au1 Ba1 Ga7 119.29(8) 2 25 ?
Au1 Ba1 Ga7 42.60(9) 25 25 ?
Au1 Ba1 Ga7 104.74(8) 28_545 25 ?
Au1 Ba1 Ga7 119.74(9) 4 25 ?
Au1 Ba1 Ga7 167.67(9) 26_445 25 ?
Au1 Ba1 Ga7 89.22(9) 27_455 25 ?
Au1 Ba1 Ga7 42.54(8) 3 25 ?
Ga7 Ba1 Ga7 62.61(14) . 25 ?
Ga7 Ba1 Ga7 147.41(17) 26_445 25 ?
Au1 Ba1 Ga7 119.74(9) . 27_455 ?
Au1 Ba1 Ga7 42.54(8) 2 27_455 ?
Au1 Ba1 Ga7 104.74(8) 25 27_455 ?
Au1 Ba1 Ga7 167.67(9) 28_545 27_455 ?
Au1 Ba1 Ga7 119.29(8) 4 27_455 ?
Au1 Ba1 Ga7 89.22(9) 26_445 27_455 ?
Au1 Ba1 Ga7 42.60(9) 27_455 27_455 ?
Au1 Ba1 Ga7 43.11(8) 3 27_455 ?
Ga7 Ba1 Ga7 145.70(15) . 27_455 ?
Ga7 Ba1 Ga7 85.48(5) 26_445 27_455 ?
Ga7 Ba1 Ga7 85.48(5) 25 27_455 ?
Ga2 Ba2 Ga2 180.0(7) 18 2_665 ?
Ga2 Ba2 Au2 0.0 18 18 ?
Ga2 Ba2 Au2 180.0 2_665 18 ?
Ga2 Ba2 Au2 180.0 18 2_665 ?
Ga2 Ba2 Au2 0.0 2_665 2_665 ?
Au2 Ba2 Au2 180.0(7) 18 2_665 ?
Ga2 Ba2 Ga2 136.6(7) 18 17_665 ?
Ga2 Ba2 Ga2 43.4(7) 2_665 17_665 ?
Au2 Ba2 Ga2 136.6(7) 18 17_665 ?
Au2 Ba2 Ga2 43.4(7) 2_665 17_665 ?
Ga2 Ba2 Au2 136.6 18 17_665 ?
Ga2 Ba2 Au2 43.4 2_665 17_665 ?
Au2 Ba2 Au2 136.6(7) 18 17_665 ?
Au2 Ba2 Au2 43.4(7) 2_665 17_665 ?
Ga2 Ba2 Au2 0.0 17_665 17_665 ?
Ga2 Ba2 Ga2 82.1(2) 18 20_655 ?
Ga2 Ba2 Ga2 97.9(2) 2_665 20_655 ?
Au2 Ba2 Ga2 82.1(2) 18 20_655 ?
Au2 Ba2 Ga2 97.9(2) 2_665 20_655 ?
Ga2 Ba2 Ga2 82.1(2) 17_665 20_655 ?
Au2 Ba2 Ga2 82.1(2) 17_665 20_655 ?
Ga2 Ba2 Ga2 97.9(2) 18 4_565 ?
Ga2 Ba2 Ga2 82.1(2) 2_665 4_565 ?
Au2 Ba2 Ga2 97.9(2) 18 4_565 ?
Au2 Ba2 Ga2 82.1(2) 2_665 4_565 ?
Ga2 Ba2 Ga2 97.9(2) 17_665 4_565 ?
Au2 Ba2 Ga2 97.9(2) 17_665 4_565 ?
Ga2 Ba2 Ga2 180.0(7) 20_655 4_565 ?
Ga2 Ba2 Au2 82.1 18 20_655 ?
Ga2 Ba2 Au2 97.9 2_665 20_655 ?
Au2 Ba2 Au2 82.1(2) 18 20_655 ?
Au2 Ba2 Au2 97.9(2) 2_665 20_655 ?
Ga2 Ba2 Au2 82.1 17_665 20_655 ?
Au2 Ba2 Au2 82.1(2) 17_665 20_655 ?
Ga2 Ba2 Au2 0.0 20_655 20_655 ?
Ga2 Ba2 Au2 180.0 4_565 20_655 ?
Ga2 Ba2 Au2 97.9 18 4_565 ?
Ga2 Ba2 Au2 82.1 2_665 4_565 ?
Au2 Ba2 Au2 97.9(2) 18 4_565 ?
Au2 Ba2 Au2 82.1(2) 2_665 4_565 ?
Ga2 Ba2 Au2 97.9 17_665 4_565 ?
Au2 Ba2 Au2 97.9(2) 17_665 4_565 ?
Ga2 Ba2 Au2 180.0 20_655 4_565 ?
Ga2 Ba2 Au2 0.0 4_565 4_565 ?
Au2 Ba2 Au2 180.0(7) 20_655 4_565 ?
Ga2 Ba2 Ga2 82.1(2) 18 19_565 ?
Ga2 Ba2 Ga2 97.9(2) 2_665 19_565 ?
Au2 Ba2 Ga2 82.1(2) 18 19_565 ?
Au2 Ba2 Ga2 97.9(2) 2_665 19_565 ?
Ga2 Ba2 Ga2 82.1(2) 17_665 19_565 ?
Au2 Ba2 Ga2 82.1(2) 17_665 19_565 ?
Ga2 Ba2 Ga2 136.6(7) 20_655 19_565 ?
Ga2 Ba2 Ga2 43.4(7) 4_565 19_565 ?
Au2 Ba2 Ga2 136.6(7) 20_655 19_565 ?
Au2 Ba2 Ga2 43.4(7) 4_565 19_565 ?
Ga2 Ba2 Ga2 97.9(2) 18 3_655 ?
Ga2 Ba2 Ga2 82.1(2) 2_665 3_655 ?
Au2 Ba2 Ga2 97.9(2) 18 3_655 ?
Au2 Ba2 Ga2 82.1(2) 2_665 3_655 ?
Ga2 Ba2 Ga2 97.9(2) 17_665 3_655 ?
Au2 Ba2 Ga2 97.9(2) 17_665 3_655 ?
Ga2 Ba2 Ga2 43.4(7) 20_655 3_655 ?
Ga2 Ba2 Ga2 136.6(7) 4_565 3_655 ?
Au2 Ba2 Ga2 43.4(7) 20_655 3_655 ?
Au2 Ba2 Ga2 136.6(7) 4_565 3_655 ?
Ga2 Ba2 Ga2 180.0(7) 19_565 3_655 ?
Ga7 Au1 Ga7 70.3(2) 27 28_545 ?
Ga7 Au1 Ga7 68.37(19) 27 . ?
Ga7 Au1 Ga7 68.37(19) 28_545 . ?
Ga7 Au1 Ga7 137.34(16) 27 25 ?
Ga7 Au1 Ga7 137.34(16) 28_545 25 ?
Ga7 Au1 Ga7 90.91(17) . 25 ?
Ga7 Au1 Ga6 114.74(14) 27 4 ?
Ga7 Au1 Ga6 60.74(14) 28_545 4 ?
Ga7 Au1 Ga6 121.95(9) . 4 ?
Ga7 Au1 Ga6 107.88(10) 25 4 ?
Ga7 Au1 Au6 114.74(14) 27 4 ?
Ga7 Au1 Au6 60.74(14) 28_545 4 ?
Ga7 Au1 Au6 121.95(9) . 4 ?
Ga7 Au1 Au6 107.88(10) 25 4 ?
Ga6 Au1 Au6 0.0 4 4 ?
Ga7 Au1 Ga6 60.74(14) 27 29 ?
Ga7 Au1 Ga6 114.74(14) 28_545 29 ?
Ga7 Au1 Ga6 121.95(9) . 29 ?
Ga7 Au1 Ga6 107.88(10) 25 29 ?
Ga6 Au1 Ga6 103.93(14) 4 29 ?
Au6 Au1 Ga6 103.93(14) 4 29 ?
Ga7 Au1 Au6 60.74(14) 27 29 ?
Ga7 Au1 Au6 114.74(14) 28_545 29 ?
Ga7 Au1 Au6 121.95(9) . 29 ?
Ga7 Au1 Au6 107.88(10) 25 29 ?
Ga6 Au1 Au6 103.9 4 29 ?
Au6 Au1 Au6 103.93(14) 4 29 ?
Ga6 Au1 Au6 0.0 29 29 ?
Ga7 Au1 Ga6 109.15(13) 27 31 ?
Ga7 Au1 Ga6 158.20(15) 28_545 31 ?
Ga7 Au1 Ga6 132.67(12) . 31 ?
Ga7 Au1 Ga6 58.04(12) 25 31 ?
Ga6 Au1 Ga6 102.44(10) 4 31 ?
Au6 Au1 Ga6 102.44(10) 4 31 ?
Ga6 Au1 Ga6 52.73(12) 29 31 ?
Au6 Au1 Ga6 52.73(12) 29 31 ?
Ga7 Au1 Au6 109.15(13) 27 31 ?
Ga7 Au1 Au6 158.20(15) 28_545 31 ?
Ga7 Au1 Au6 132.67(12) . 31 ?
Ga7 Au1 Au6 58.04(12) 25 31 ?
Ga6 Au1 Au6 102.4 4 31 ?
Au6 Au1 Au6 102.44(10) 4 31 ?
Ga6 Au1 Au6 52.7 29 31 ?
Au6 Au1 Au6 52.73(12) 29 31 ?
Ga6 Au1 Au6 0.0 31 31 ?
Ga7 Au1 Au6 158.20(15) 27 . ?
Ga7 Au1 Au6 109.15(13) 28_545 . ?
Ga7 Au1 Au6 132.67(12) . . ?
Ga7 Au1 Au6 58.04(12) 25 . ?
Ga6 Au1 Au6 52.7 4 . ?
Au6 Au1 Au6 52.73(12) 4 . ?
Ga6 Au1 Au6 102.4 29 . ?
Au6 Au1 Au6 102.44(10) 29 . ?
Ga6 Au1 Au6 62.8 31 . ?
Au6 Au1 Au6 62.82(13) 31 . ?
Au4 Au2 Au5 23.7(5) . . ?
Au4 Au2 Ga6 76.5(6) . 15_554 ?
Au5 Au2 Ga6 95.3(7) . 15_554 ?
Au4 Au2 Au6 76.5(6) . 15_554 ?
Au5 Au2 Au6 95.3(7) . 15_554 ?
Ga6 Au2 Au6 0.0 15_554 15_554 ?
Au4 Au2 Ga6 76.5(6) . 17_665 ?
Au5 Au2 Ga6 95.3(7) . 17_665 ?
Ga6 Au2 Ga6 74.1(6) 15_554 17_665 ?
Au6 Au2 Ga6 74.1(6) 15_554 17_665 ?
Au4 Au2 Au6 76.5(6) . 17_665 ?
Au5 Au2 Au6 95.3(7) . 17_665 ?
Ga6 Au2 Au6 74.1 15_554 17_665 ?
Au6 Au2 Au6 74.1(6) 15_554 17_665 ?
Ga6 Au2 Au6 0.0 17_665 17_665 ?
Au4 Au2 Ga3 112.4(17) . 18 ?
Au5 Au2 Ga3 88.7(19) . 18 ?
Ga6 Au2 Ga3 142.6(4) 15_554 18 ?
Au6 Au2 Ga3 142.6(4) 15_554 18 ?
Ga6 Au2 Ga3 142.6(4) 17_665 18 ?
Au6 Au2 Ga3 142.6(4) 17_665 18 ?
Au4 Au2 Au3 112.4(17) . 18 ?
Au5 Au2 Au3 88.7(19) . 18 ?
Ga6 Au2 Au3 142.6(4) 15_554 18 ?
Au6 Au2 Au3 142.6(4) 15_554 18 ?
Ga6 Au2 Au3 142.6(4) 17_665 18 ?
Au6 Au2 Au3 142.6(4) 17_665 18 ?
Ga3 Au2 Au3 0.0 18 18 ?
Au4 Au2 Au2 103.9(7) . 18 ?
Au5 Au2 Au2 80.2(6) . 18 ?
Ga6 Au2 Au2 142.8(3) 15_554 18 ?
Au6 Au2 Au2 142.8(3) 15_554 18 ?
Ga6 Au2 Au2 142.8(3) 17_665 18 ?
Au6 Au2 Au2 142.8(3) 17_665 18 ?
Ga3 Au2 Au2 8.5(18) 18 18 ?
Au3 Au2 Au2 8.5(18) 18 18 ?
Au4 Au2 Ga2 103.9(7) . 18 ?
Au5 Au2 Ga2 80.2(6) . 18 ?
Ga6 Au2 Ga2 142.8(3) 15_554 18 ?
Au6 Au2 Ga2 142.8(3) 15_554 18 ?
Ga6 Au2 Ga2 142.8(3) 17_665 18 ?
Au6 Au2 Ga2 142.8(3) 17_665 18 ?
Ga3 Au2 Ga2 8.5(18) 18 18 ?
Au3 Au2 Ga2 8.5(18) 18 18 ?
Au2 Au2 Ga2 0.000(1) 18 18 ?
Ga5 Au3 Au5 0.0 3_755 3_755 ?
Ga5 Au3 Ga5 86(3) 3_755 4_565 ?
Au5 Au3 Ga5 86(3) 3_755 4_565 ?
Ga5 Au3 Au5 85.8 3_755 4_565 ?
Au5 Au3 Au5 86(3) 3_755 4_565 ?
Ga5 Au3 Au5 0.0 4_565 4_565 ?
Ga5 Au3 Au4 137.1(16) 3_755 . ?
Au5 Au3 Au4 137.1(16) 3_755 . ?
Ga5 Au3 Au4 137.1(16) 4_565 . ?
Au5 Au3 Au4 137.1(16) 4_565 . ?
Ga5 Au3 Ga3 80.6(9) 3_755 18 ?
Au5 Au3 Ga3 80.6(9) 3_755 18 ?
Ga5 Au3 Ga3 80.6(9) 4_565 18 ?
Au5 Au3 Ga3 80.6(9) 4_565 18 ?
Au4 Au3 Ga3 102.7(7) . 18 ?
Ga5 Au3 Au3 80.6(9) 3_755 18 ?
Au5 Au3 Au3 80.6(9) 3_755 18 ?
Ga5 Au3 Au3 80.6(9) 4_565 18 ?
Au5 Au3 Au3 80.6(9) 4_565 18 ?
Au4 Au3 Au3 102.7(7) . 18 ?
Ga3 Au3 Au3 0.0 18 18 ?
Ga5 Au3 Au2 86.8(15) 3_755 18 ?
Au5 Au3 Au2 86.8(15) 3_755 18 ?
Ga5 Au3 Au2 86.8(15) 4_565 18 ?
Au5 Au3 Au2 86.8(15) 4_565 18 ?
Au4 Au3 Au2 94(2) . 18 ?
Ga3 Au3 Au2 8.5(18) 18 18 ?
Au3 Au3 Au2 8.5(18) 18 18 ?
Ga5 Au3 Ga2 86.8(15) 3_755 18 ?
Au5 Au3 Ga2 86.8(15) 3_755 18 ?
Ga5 Au3 Ga2 86.8(15) 4_565 18 ?
Au5 Au3 Ga2 86.8(15) 4_565 18 ?
Au4 Au3 Ga2 94(2) . 18 ?
Ga3 Au3 Ga2 8.5(18) 18 18 ?
Au3 Au3 Ga2 8.5(18) 18 18 ?
Au2 Au3 Ga2 0.000(1) 18 18 ?
Ga5 Au3 Ga6 131(2) 3_755 15_554 ?
Au5 Au3 Ga6 131(2) 3_755 15_554 ?
Ga5 Au3 Ga6 82.2(9) 4_565 15_554 ?
Au5 Au3 Ga6 82.2(9) 4_565 15_554 ?
Au4 Au3 Ga6 69(2) . 15_554 ?
Ga3 Au3 Ga6 142.1(4) 18 15_554 ?
Au3 Au3 Ga6 142.1(4) 18 15_554 ?
Au2 Au3 Ga6 138.9(15) 18 15_554 ?
Ga2 Au3 Ga6 138.9(15) 18 15_554 ?
Ga5 Au3 Au6 131(2) 3_755 15_554 ?
Au5 Au3 Au6 131(2) 3_755 15_554 ?
Ga5 Au3 Au6 82.2(9) 4_565 15_554 ?
Au5 Au3 Au6 82.2(9) 4_565 15_554 ?
Au4 Au3 Au6 69(2) . 15_554 ?
Ga3 Au3 Au6 142.1(4) 18 15_554 ?
Au3 Au3 Au6 142.1(4) 18 15_554 ?
Au2 Au3 Au6 138.9(15) 18 15_554 ?
Ga2 Au3 Au6 138.9(15) 18 15_554 ?
Ga6 Au3 Au6 0.0 15_554 15_554 ?
Au5 Au4 Au2 102.5(11) . . ?
Au5 Au4 Au3 103.7(10) . . ?
Au2 Au4 Au3 1.2(13) . . ?
Au5 Au4 Ga5 16.6 . 18 ?
Au2 Au4 Ga5 86.0(8) . 18 ?
Au3 Au4 Ga5 87.1(8) . 18 ?
Au5 Au4 Au5 16.6(6) . 18 ?
Au2 Au4 Au5 86.0(8) . 18 ?
Au3 Au4 Au5 87.1(8) . 18 ?
Ga5 Au4 Au5 0.0 18 18 ?
Au5 Au4 Ga6 114.5(4) . 13_554 ?
Au2 Au4 Ga6 109.2(4) . 13_554 ?
Au3 Au4 Ga6 108.5(4) . 13_554 ?
Ga5 Au4 Ga6 121.30(16) 18 13_554 ?
Au5 Au4 Ga6 121.30(16) 18 13_554 ?
Au5 Au4 Au6 114.5(4) . 13_554 ?
Au2 Au4 Au6 109.2(4) . 13_554 ?
Au3 Au4 Au6 108.5(4) . 13_554 ?
Ga5 Au4 Au6 121.30(16) 18 13_554 ?
Au5 Au4 Au6 121.30(16) 18 13_554 ?
Ga6 Au4 Au6 0.0 13_554 13_554 ?
Au5 Au4 Ga6 114.5(4) . 20_665 ?
Au2 Au4 Ga6 109.2(4) . 20_665 ?
Au3 Au4 Ga6 108.5(4) . 20_665 ?
Ga5 Au4 Ga6 121.30(16) 18 20_665 ?
Au5 Au4 Ga6 121.30(16) 18 20_665 ?
Ga6 Au4 Ga6 106.8(2) 13_554 20_665 ?
Au6 Au4 Ga6 106.8(2) 13_554 20_665 ?
Au5 Au4 Au6 114.5(4) . 20_665 ?
Au2 Au4 Au6 109.2(4) . 20_665 ?
Au3 Au4 Au6 108.5(4) . 20_665 ?
Ga5 Au4 Au6 121.30(16) 18 20_665 ?
Au5 Au4 Au6 121.30(16) 18 20_665 ?
Ga6 Au4 Au6 106.8 13_554 20_665 ?
Au6 Au4 Au6 106.8(2) 13_554 20_665 ?
Ga6 Au4 Au6 0.0 20_665 20_665 ?
Au4 Au5 Ga5 153.5(8) . 18 ?
Au4 Au5 Au5 153.5(8) . 18 ?
Ga5 Au5 Au5 0.0 18 18 ?
Au4 Au5 Ga3 99.0(13) . 4_575 ?
Ga5 Au5 Ga3 99.4(9) 18 4_575 ?
Au5 Au5 Ga3 99.4(9) 18 4_575 ?
Au4 Au5 Au3 99.0(13) . 4_575 ?
Ga5 Au5 Au3 99.4(9) 18 4_575 ?
Au5 Au5 Au3 99.4(9) 18 4_575 ?
Ga3 Au5 Au3 0.0 4_575 4_575 ?
Au4 Au5 Ga3 99.0(13) . 3_655 ?
Ga5 Au5 Ga3 99.4(9) 18 3_655 ?
Au5 Au5 Ga3 99.4(9) 18 3_655 ?
Ga3 Au5 Ga3 91(3) 4_575 3_655 ?
Au3 Au5 Ga3 91(3) 4_575 3_655 ?
Au4 Au5 Au3 99.0(13) . 3_655 ?
Ga5 Au5 Au3 99.4(9) 18 3_655 ?
Au5 Au5 Au3 99.4(9) 18 3_655 ?
Ga3 Au5 Au3 91.2 4_575 3_655 ?
Au3 Au5 Au3 91(3) 4_575 3_655 ?
Ga3 Au5 Au3 0.0 3_655 3_655 ?
Au4 Au5 Au2 53.8(9) . . ?
Ga5 Au5 Au2 99.8(6) 18 . ?
Au5 Au5 Au2 99.8(6) 18 . ?
Ga3 Au5 Au2 130.0(16) 4_575 . ?
Au3 Au5 Au2 130.0(16) 4_575 . ?
Ga3 Au5 Au2 130.0(16) 3_655 . ?
Au3 Au5 Au2 130.0(16) 3_655 . ?
Au4 Au5 Ga2 97.2(8) . 4_575 ?
Ga5 Au5 Ga2 99.3(7) 18 4_575 ?
Au5 Au5 Ga2 99.3(7) 18 4_575 ?
Ga3 Au5 Ga2 5.7(14) 4_575 4_575 ?
Au3 Au5 Ga2 5.7(14) 4_575 4_575 ?
Ga3 Au5 Ga2 96.8(19) 3_655 4_575 ?
Au3 Au5 Ga2 96.8(19) 3_655 4_575 ?
Au2 Au5 Ga2 124.7 . 4_575 ?
Au4 Au5 Au2 97.2(8) . 4_575 ?
Ga5 Au5 Au2 99.3(7) 18 4_575 ?
Au5 Au5 Au2 99.3(7) 18 4_575 ?
Ga3 Au5 Au2 5.7(14) 4_575 4_575 ?
Au3 Au5 Au2 5.7(14) 4_575 4_575 ?
Ga3 Au5 Au2 96.8(19) 3_655 4_575 ?
Au3 Au5 Au2 96.8(19) 3_655 4_575 ?
Au2 Au5 Au2 124.7(6) . 4_575 ?
Ga2 Au5 Au2 0.0 4_575 4_575 ?
Ga6 Au6 Au6 0.0 3 3 ?
Ga6 Au6 Ga6 90.0 3 4 ?
Au6 Au6 Ga6 90.0 3 4 ?
Ga6 Au6 Au6 90.0 3 4 ?
Au6 Au6 Au6 90.0 3 4 ?
Ga6 Au6 Au6 0.0 4 4 ?
Ga6 Au6 Ga2 124.9(3) 3 17_665 ?
Au6 Au6 Ga2 124.9(3) 3 17_665 ?
Ga6 Au6 Ga2 101.2(6) 4 17_665 ?
Au6 Au6 Ga2 101.2(6) 4 17_665 ?
Ga6 Au6 Au2 124.9(3) 3 17_665 ?
Au6 Au6 Au2 124.9(3) 3 17_665 ?
Ga6 Au6 Au2 101.2(6) 4 17_665 ?
Au6 Au6 Au2 101.2(6) 4 17_665 ?
Ga2 Au6 Au2 0.0 17_665 17_665 ?
Ga6 Au6 Ga3 121.2(11) 3 17_665 ?
Au6 Au6 Ga3 121.2(11) 3 17_665 ?
Ga6 Au6 Ga3 109.2(19) 4 17_665 ?
Au6 Au6 Ga3 109.2(19) 4 17_665 ?
Ga2 Au6 Ga3 8.3(16) 17_665 17_665 ?
Au2 Au6 Ga3 8.3(16) 17_665 17_665 ?
Ga6 Au6 Au3 121.2(11) 3 17_665 ?
Au6 Au6 Au3 121.2(11) 3 17_665 ?
Ga6 Au6 Au3 109.2(19) 4 17_665 ?
Au6 Au6 Au3 109.2(19) 4 17_665 ?
Ga2 Au6 Au3 8.3(16) 17_665 17_665 ?
Au2 Au6 Au3 8.3(16) 17_665 17_665 ?
Ga3 Au6 Au3 0.0 17_665 17_665 ?
Ga6 Au6 Ga4 66.64(19) 3 19_465 ?
Au6 Au6 Ga4 66.64(19) 3 19_465 ?
Ga6 Au6 Ga4 136.55(13) 4 19_465 ?
Au6 Au6 Ga4 136.55(13) 4 19_465 ?
Ga2 Au6 Ga4 68.8(5) 17_665 19_465 ?
Au2 Au6 Ga4 68.8(5) 17_665 19_465 ?
Ga3 Au6 Ga4 61.5(18) 17_665 19_465 ?
Au3 Au6 Ga4 61.5(18) 17_665 19_465 ?
Ga6 Au6 Au4 66.64(19) 3 19_465 ?
Au6 Au6 Au4 66.64(19) 3 19_465 ?
Ga6 Au6 Au4 136.55(13) 4 19_465 ?
Au6 Au6 Au4 136.55(13) 4 19_465 ?
Ga2 Au6 Au4 68.8(5) 17_665 19_465 ?
Au2 Au6 Au4 68.8(5) 17_665 19_465 ?
Ga3 Au6 Au4 61.5(18) 17_665 19_465 ?
Au3 Au6 Au4 61.5(18) 17_665 19_465 ?
Ga4 Au6 Au4 0.0 19_465 19_465 ?
Ga6 Au6 Ga7 118.78(13) 3 25 ?
Au6 Au6 Ga7 118.78(13) 3 25 ?
Ga6 Au6 Ga7 112.48(16) 4 25 ?
Au6 Au6 Ga7 112.48(16) 4 25 ?
Ga2 Au6 Ga7 106.2(4) 17_665 25 ?
Au2 Au6 Ga7 106.2(4) 17_665 25 ?
Ga3 Au6 Ga7 104.3(5) 17_665 25 ?
Au3 Au6 Ga7 104.3(5) 17_665 25 ?
Ga4 Au6 Ga7 110.89(19) 19_465 25 ?
Au4 Au6 Ga7 110.89(19) 19_465 25 ?
Ga6 Au6 Au1 67.17(14) 3 3 ?
Au6 Au6 Au1 67.17(14) 3 3 ?
Ga6 Au6 Au1 135.43(8) 4 3 ?
Au6 Au6 Au1 135.43(8) 4 3 ?
Ga2 Au6 Au1 123.3(6) 17_665 3 ?
Au2 Au6 Au1 123.3(6) 17_665 3 ?
Ga3 Au6 Au1 115.4(19) 17_665 3 ?
Au3 Au6 Au1 115.4(19) 17_665 3 ?
Ga4 Au6 Au1 69.98(14) 19_465 3 ?
Au4 Au6 Au1 69.98(14) 19_465 3 ?
Ga7 Au6 Au1 56.85(11) 25 3 ?
Au1 Ga7 Au1 104.73(19) 27 28_545 ?
Au1 Ga7 Au1 108.79(15) 27 . ?
Au1 Ga7 Au1 108.79(15) 28_545 . ?
Au1 Ga7 Au1 121.59(13) 27 25 ?
Au1 Ga7 Au1 121.59(13) 28_545 25 ?
Au1 Ga7 Au1 89.09(17) . 25 ?
Au1 Ga7 Ga6 62.41(11) 27 25 ?
Au1 Ga7 Ga6 115.4(2) 28_545 25 ?
Au1 Ga7 Ga6 135.79(15) . 25 ?
Au1 Ga7 Ga6 66.41(14) 25 25 ?
Au1 Ga7 Au6 62.41(11) 27 25 ?
Au1 Ga7 Au6 115.4(2) 28_545 25 ?
Au1 Ga7 Au6 135.79(15) . 25 ?
Au1 Ga7 Au6 66.41(14) 25 25 ?
Ga6 Ga7 Au6 0.0 25 25 ?
Au1 Ga7 Ga6 115.4(2) 27 7 ?
Au1 Ga7 Ga6 62.41(11) 28_545 7 ?
Au1 Ga7 Ga6 135.79(15) . 7 ?
Au1 Ga7 Ga6 66.41(14) 25 7 ?
Ga6 Ga7 Ga6 68.52(19) 25 7 ?
Au6 Ga7 Ga6 68.52(19) 25 7 ?
Au1 Ga7 Au6 115.4(2) 27 7 ?
Au1 Ga7 Au6 62.41(11) 28_545 7 ?
Au1 Ga7 Au6 135.79(15) . 7 ?
Au1 Ga7 Au6 66.41(14) 25 7 ?
Ga6 Ga7 Au6 68.5 25 7 ?
Au6 Ga7 Au6 68.52(19) 25 7 ?
Ga6 Ga7 Au6 0.0 7 7 ?
Au1 Ga7 Ga7 104.49(11) 27 28_545 ?
Au1 Ga7 Ga7 55.87(14) 28_545 28_545 ?
Au1 Ga7 Ga7 55.76(18) . 28_545 ?
Au1 Ga7 Ga7 129.78(17) 25 28_545 ?
Ga6 Ga7 Ga7 163.5(2) 25 28_545 ?
Au6 Ga7 Ga7 163.5(2) 25 28_545 ?
Ga6 Ga7 Ga7 112.45(17) 7 28_545 ?
Au6 Ga7 Ga7 112.45(17) 7 28_545 ?
Au1 Ga7 Ga7 55.87(14) 27 27 ?
Au1 Ga7 Ga7 104.49(12) 28_545 27 ?
Au1 Ga7 Ga7 55.76(18) . 27 ?
Au1 Ga7 Ga7 129.78(17) 25 27 ?
Ga6 Ga7 Ga7 112.45(17) 25 27 ?
Au6 Ga7 Ga7 112.45(17) 25 27 ?
Ga6 Ga7 Ga7 163.5(2) 7 27 ?
Au6 Ga7 Ga7 163.5(2) 7 27 ?
Ga7 Ga7 Ga7 61.6(2) 28_545 27 ?
Au1 Ga7 Ba1 170.20(19) 27 . ?
Au1 Ga7 Ba1 68.42(4) 28_545 . ?
Au1 Ga7 Ba1 68.39(9) . . ?
Au1 Ga7 Ba1 68.14(9) 25 . ?
Ga6 Ga7 Ba1 126.45(18) 25 . ?
Au6 Ga7 Ba1 126.45(18) 25 . ?
Ga6 Ga7 Ba1 68.41(8) 7 . ?
Au6 Ga7 Ba1 68.41(8) 7 . ?
Ga7 Ga7 Ba1 65.98(9) 28_545 . ?
Ga7 Ga7 Ba1 117.9(2) 27 . ?
Au1 Ga7 Ba1 68.42(4) 27 25 ?
Au1 Ga7 Ba1 170.20(19) 28_545 25 ?
Au1 Ga7 Ba1 68.39(9) . 25 ?
Au1 Ga7 Ba1 68.14(9) 25 25 ?
Ga6 Ga7 Ba1 68.41(8) 25 25 ?
Au6 Ga7 Ba1 68.41(8) 25 25 ?
Ga6 Ga7 Ba1 126.45(18) 7 25 ?
Au6 Ga7 Ba1 126.45(18) 7 25 ?
Ga7 Ga7 Ba1 117.9(2) 28_545 25 ?
Ga7 Ga7 Ba1 65.98(9) 27 25 ?
Ba1 Ga7 Ba1 117.39(14) . 25 ?
 
_refine_diff_density_max    4.999
_refine_diff_density_min   -5.018
_refine_diff_density_rms    0.795



