 
data_shelx
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Cs8 Ga27 Sb19' 
_chemical_formula_weight          5258.97

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'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cs'  'Cs'  -0.3680   2.1192
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            206
_space_group_name_H-M_alt         'I a -3'
_space_group_name_Hall            '-I 2b 2c 3'
 
_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+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 'z, x, y'
 'z+1/2, -x+1/2, -y'
 '-z+1/2, -x, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z, x'
 '-y, z+1/2, -x+1/2'
 'y+1/2, -z+1/2, -x'
 '-y+1/2, -z, x+1/2'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-x+1/2, y+1, -z+1'
 'x+1, -y+1, -z+1/2'
 'z+1/2, x+1/2, y+1/2'
 'z+1, -x+1, -y+1/2'
 '-z+1, -x+1/2, y+1'
 '-z+1/2, x+1, -y+1'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, z+1, -x+1'
 'y+1, -z+1, -x+1/2'
 '-y+1, -z+1/2, x+1'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 '-z, -x, -y'
 '-z-1/2, x-1/2, y'
 'z-1/2, x, -y-1/2'
 'z, -x-1/2, y-1/2'
 '-y, -z, -x'
 'y, -z-1/2, x-1/2'
 '-y-1/2, z-1/2, x'
 'y-1/2, z, -x-1/2'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, y+1/2, -z'
 'x+1/2, -y, z'
 '-x, y, z+1/2'
 '-z+1/2, -x+1/2, -y+1/2'
 '-z, x, y+1/2'
 'z, x+1/2, -y'
 'z+1/2, -x, y'
 '-y+1/2, -z+1/2, -x+1/2'
 'y+1/2, -z, x'
 '-y, z, x+1/2'
 'y, z+1/2, -x'
 
_cell_length_a                    22.9497(8)
_cell_length_b                    22.9497(8)
_cell_length_c                    22.9497(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      12087.4(13)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     47276
_cell_measurement_theta_min       2.51
_cell_measurement_theta_max       31.98
 
_exptl_crystal_description        block
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     5.780          
_exptl_crystal_F_000              17968
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.030
_exptl_crystal_size_mid           0.020
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     24.874
_shelx_estimated_absorpt_T_min    0.522
_shelx_estimated_absorpt_T_max    0.636
_exptl_absorpt_correction_type    "multi-scan"
_exptl_absorpt_correction_T_min   0.501
_exptl_absorpt_correction_T_max   0.747
_exptl_absorpt_process_details    "SADABS"
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Bruker APEX II CCD area-detector'
_diffrn_measurement_method        'profile data from ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             47276
_diffrn_reflns_av_unetI/netI      0.0940
_diffrn_reflns_av_R_equivalents   0.2071
_diffrn_reflns_limit_h_min        -34
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -34
_diffrn_reflns_limit_k_max        32
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          2.510
_diffrn_reflns_theta_max          31.982
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              3505
_reflns_number_gt                 1716
_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     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0517P)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      'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef        0.0000133(16)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          3505
_refine_ls_number_parameters      46
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1654
_refine_ls_R_factor_gt            0.0715
_refine_ls_wR_factor_ref          0.1490
_refine_ls_wR_factor_gt           0.1194
_refine_ls_goodness_of_fit_ref    1.031
_refine_ls_restrained_S_all       1.031
_refine_ls_shift/su_max           0.001
_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
Cs1 Cs 0.500000 0.500000 0.500000 0.0019(4) Uani 1 6 d S T P . .
Cs2 Cs 0.62361(6) 0.24969(5) 0.50207(5) 0.00595(19) Uani 1 1 d . . . . .
Cs3 Cs 0.750000 0.250000 0.750000 0.0026(4) Uani 1 6 d S T P . .
Sb4 Sb 0.65891(5) 0.34109(5) 0.84109(5) 0.0012(5) Uiso 1 3 d S . P . .
Sb5 Sb 0.59238(5) 0.40714(5) 0.59104(5) 0.0007(2) Uiso 1 1 d . . . . .
Sb6 Sb 0.58989(5) 0.41011(5) 0.91011(5) 0.0007(4) Uiso 1 3 d S . P . .
Sb7 Sb 0.62535(8) 0.500000 0.750000 0.0005(3) Uiso 1 2 d S . P . .
Sb8 Sb 0.75044(5) 0.30934(5) 0.59410(5) 0.001 Uiso 1 1 d . U . . .
Ga9 Ga 0.65510(8) 0.55279(8) 0.49793(9) 0.0019(4) Uiso 1 1 d . . . . .
Ga10 Ga 0.68971(8) 0.40123(8) 0.74474(9) 0.001 Uiso 1 1 d . U . . .
Ga11 Ga 0.750000 0.38237(13) 0.500000 0.0036(6) Uiso 1 2 d S . P . .
Ga12 Ga 0.65838(8) 0.44124(8) 0.49960(9) 0.0020(4) Uiso 1 1 d . . . . .
Ga13 Ga 0.65895(9) 0.34335(9) 0.65889(9) 0.0035(4) Uiso 1 1 d . . . . .
 
 
_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
Cs1 Sb6 3.573(2) 40_654 ?
Cs1 Sb6 3.573(2) 16_456 ?
Cs1 Sb5 3.6609(10) . ?
Cs1 Sb5 3.6609(10) 33_666 ?
Cs1 Sb5 3.6609(10) 25_666 ?
Cs1 Sb5 3.6609(10) 5 ?
Cs1 Sb5 3.6609(10) 29_666 ?
Cs1 Sb5 3.6609(10) 9 ?
Cs1 Ga9 3.7602(19) 33_666 ?
Cs1 Ga9 3.7602(19) 9 ?
Cs1 Ga9 3.7602(19) 25_666 ?
Cs1 Ga9 3.7602(19) 29_666 ?
Cs2 Ga12 3.760(2) 29_666 ?
Cs2 Ga9 3.760(2) 29_666 ?
Cs2 Ga12 3.766(2) 43_546 ?
Cs2 Ga10 3.814(2) 43_546 ?
Cs2 Ga9 3.823(2) 43_546 ?
Cs2 Sb8 3.8480(17) . ?
Cs2 Ga11 3.883(2) 29_666 ?
Cs2 Sb8 3.8859(18) 15_645 ?
Cs2 Ga10 4.047(2) 30_755 ?
Cs2 Sb7 4.0693(16) 30_755 ?
Cs2 Sb7 4.0741(16) 33_666 ?
Cs2 Ga13 4.193(2) 43_546 ?
Cs3 Sb4 3.621(2) 37_656 ?
Cs3 Sb4 3.621(2) . ?
Cs3 Ga13 3.6507(18) 43_546 ?
Cs3 Ga13 3.6507(18) 7_665 ?
Cs3 Ga13 3.6507(18) 37_656 ?
Cs3 Ga13 3.6507(18) 46_565 ?
Cs3 Ga13 3.6507(18) 10_646 ?
Cs3 Ga13 3.6508(18) . ?
Cs3 Ga10 3.7381(19) . ?
Cs3 Ga10 3.7382(19) 43_546 ?
Cs3 Ga10 3.7382(19) 7_665 ?
Cs3 Ga10 3.738(2) 46_565 ?
Sb4 Ga10 2.701(2) . ?
Sb4 Ga10 2.701(2) 10_646 ?
Sb4 Ga10 2.701(2) 7_665 ?
Sb4 Sb6 2.744(3) . ?
Sb5 Ga13 2.6271(19) . ?
Sb5 Ga12 2.696(2) 29_666 ?
Sb5 Ga12 2.704(2) . ?
Sb5 Ga9 2.707(2) 9 ?
Sb6 Ga9 2.724(2) 16_456 ?
Sb6 Ga9 2.724(2) 18_456 ?
Sb6 Ga9 2.724(2) 23_456 ?
Sb7 Ga10 2.708(2) 16_456 ?
Sb7 Ga10 2.708(2) . ?
Sb7 Ga9 2.742(2) 9 ?
Sb7 Ga9 2.742(2) 23_456 ?
Sb8 Ga13 2.689(3) . ?
Sb8 Ga13 2.701(2) 46_565 ?
Sb8 Ga11 2.734(2) . ?
Sb8 Ga10 2.750(2) 43_546 ?
Ga9 Ga12 2.561(2) . ?
Ga10 Ga13 2.479(3) . ?
Ga11 Ga12 2.499(2) . ?
Ga11 Ga12 2.499(2) 15_645 ?
 
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
Sb6 Cs1 Sb6 180.00(3) 40_654 16_456 ?
Sb6 Cs1 Sb5 109.13(2) 40_654 . ?
Sb6 Cs1 Sb5 70.87(2) 16_456 . ?
Sb6 Cs1 Sb5 70.87(2) 40_654 33_666 ?
Sb6 Cs1 Sb5 109.13(2) 16_456 33_666 ?
Sb5 Cs1 Sb5 70.19(2) . 33_666 ?
Sb6 Cs1 Sb5 70.87(2) 40_654 25_666 ?
Sb6 Cs1 Sb5 109.13(2) 16_456 25_666 ?
Sb5 Cs1 Sb5 180.0 . 25_666 ?
Sb5 Cs1 Sb5 109.81(2) 33_666 25_666 ?
Sb6 Cs1 Sb5 109.13(2) 40_654 5 ?
Sb6 Cs1 Sb5 70.87(2) 16_456 5 ?
Sb5 Cs1 Sb5 109.81(2) . 5 ?
Sb5 Cs1 Sb5 70.19(2) 33_666 5 ?
Sb5 Cs1 Sb5 70.19(2) 25_666 5 ?
Sb6 Cs1 Sb5 70.87(2) 40_654 29_666 ?
Sb6 Cs1 Sb5 109.13(2) 16_456 29_666 ?
Sb5 Cs1 Sb5 70.19(2) . 29_666 ?
Sb5 Cs1 Sb5 109.81(2) 33_666 29_666 ?
Sb5 Cs1 Sb5 109.81(2) 25_666 29_666 ?
Sb5 Cs1 Sb5 180.00(3) 5 29_666 ?
Sb6 Cs1 Sb5 109.13(2) 40_654 9 ?
Sb6 Cs1 Sb5 70.87(2) 16_456 9 ?
Sb5 Cs1 Sb5 109.81(2) . 9 ?
Sb5 Cs1 Sb5 180.0 33_666 9 ?
Sb5 Cs1 Sb5 70.19(2) 25_666 9 ?
Sb5 Cs1 Sb5 109.81(2) 5 9 ?
Sb5 Cs1 Sb5 70.19(2) 29_666 9 ?
Sb6 Cs1 Ga9 43.51(3) 40_654 33_666 ?
Sb6 Cs1 Ga9 136.49(3) 16_456 33_666 ?
Sb5 Cs1 Ga9 137.23(4) . 33_666 ?
Sb5 Cs1 Ga9 69.30(4) 33_666 33_666 ?
Sb5 Cs1 Ga9 42.77(4) 25_666 33_666 ?
Sb5 Cs1 Ga9 68.01(4) 5 33_666 ?
Sb5 Cs1 Ga9 111.99(4) 29_666 33_666 ?
Sb5 Cs1 Ga9 110.70(4) 9 33_666 ?
Sb6 Cs1 Ga9 136.49(3) 40_654 9 ?
Sb6 Cs1 Ga9 43.51(3) 16_456 9 ?
Sb5 Cs1 Ga9 42.77(4) . 9 ?
Sb5 Cs1 Ga9 110.70(4) 33_666 9 ?
Sb5 Cs1 Ga9 137.23(4) 25_666 9 ?
Sb5 Cs1 Ga9 111.99(4) 5 9 ?
Sb5 Cs1 Ga9 68.01(4) 29_666 9 ?
Sb5 Cs1 Ga9 69.30(4) 9 9 ?
Ga9 Cs1 Ga9 180.0 33_666 9 ?
Sb6 Cs1 Ga9 43.51(3) 40_654 25_666 ?
Sb6 Cs1 Ga9 136.49(3) 16_456 25_666 ?
Sb5 Cs1 Ga9 110.70(4) . 25_666 ?
Sb5 Cs1 Ga9 111.99(4) 33_666 25_666 ?
Sb5 Cs1 Ga9 69.30(4) 25_666 25_666 ?
Sb5 Cs1 Ga9 137.23(4) 5 25_666 ?
Sb5 Cs1 Ga9 42.77(4) 29_666 25_666 ?
Sb5 Cs1 Ga9 68.01(4) 9 25_666 ?
Ga9 Cs1 Ga9 73.20(5) 33_666 25_666 ?
Ga9 Cs1 Ga9 106.80(5) 9 25_666 ?
Sb6 Cs1 Ga9 43.51(3) 40_654 29_666 ?
Sb6 Cs1 Ga9 136.49(3) 16_456 29_666 ?
Sb5 Cs1 Ga9 68.01(4) . 29_666 ?
Sb5 Cs1 Ga9 42.77(4) 33_666 29_666 ?
Sb5 Cs1 Ga9 111.99(4) 25_666 29_666 ?
Sb5 Cs1 Ga9 110.70(4) 5 29_666 ?
Sb5 Cs1 Ga9 69.30(4) 29_666 29_666 ?
Sb5 Cs1 Ga9 137.23(4) 9 29_666 ?
Ga9 Cs1 Ga9 73.20(5) 33_666 29_666 ?
Ga9 Cs1 Ga9 106.80(5) 9 29_666 ?
Ga9 Cs1 Ga9 73.20(5) 25_666 29_666 ?
Ga12 Cs2 Ga9 39.82(4) 29_666 29_666 ?
Ga12 Cs2 Ga12 67.94(6) 29_666 43_546 ?
Ga9 Cs2 Ga12 83.02(5) 29_666 43_546 ?
Ga12 Cs2 Ga10 123.32(5) 29_666 43_546 ?
Ga9 Cs2 Ga10 160.94(5) 29_666 43_546 ?
Ga12 Cs2 Ga10 98.57(5) 43_546 43_546 ?
Ga12 Cs2 Ga9 82.25(5) 29_666 43_546 ?
Ga9 Cs2 Ga9 70.13(5) 29_666 43_546 ?
Ga12 Cs2 Ga9 39.44(4) 43_546 43_546 ?
Ga10 Cs2 Ga9 122.45(5) 43_546 43_546 ?
Ga12 Cs2 Sb8 100.33(4) 29_666 . ?
Ga9 Cs2 Sb8 122.56(5) 29_666 . ?
Ga12 Cs2 Sb8 125.45(5) 43_546 . ?
Ga10 Cs2 Sb8 42.07(4) 43_546 . ?
Ga9 Cs2 Sb8 162.44(5) 43_546 . ?
Ga12 Cs2 Ga11 38.13(3) 29_666 29_666 ?
Ga9 Cs2 Ga11 71.68(5) 29_666 29_666 ?
Ga12 Cs2 Ga11 38.10(4) 43_546 29_666 ?
Ga10 Cs2 Ga11 97.80(5) 43_546 29_666 ?
Ga9 Cs2 Ga11 71.03(5) 43_546 29_666 ?
Sb8 Cs2 Ga11 100.20(4) . 29_666 ?
Ga12 Cs2 Sb8 123.93(5) 29_666 15_645 ?
Ga9 Cs2 Sb8 99.03(4) 29_666 15_645 ?
Ga12 Cs2 Sb8 162.62(5) 43_546 15_645 ?
Ga10 Cs2 Sb8 85.15(4) 43_546 15_645 ?
Ga9 Cs2 Sb8 125.04(5) 43_546 15_645 ?
Sb8 Cs2 Sb8 67.90(4) . 15_645 ?
Ga11 Cs2 Sb8 158.53(4) 29_666 15_645 ?
Ga12 Cs2 Ga10 161.82(5) 29_666 30_755 ?
Ga9 Cs2 Ga10 124.05(5) 29_666 30_755 ?
Ga12 Cs2 Ga10 124.92(5) 43_546 30_755 ?
Ga10 Cs2 Ga10 70.48(5) 43_546 30_755 ?
Ga9 Cs2 Ga10 100.47(4) 43_546 30_755 ?
Sb8 Cs2 Ga10 82.54(4) . 30_755 ?
Ga11 Cs2 Ga10 159.47(5) 29_666 30_755 ?
Sb8 Cs2 Ga10 40.51(3) 15_645 30_755 ?
Ga12 Cs2 Sb7 158.99(5) 29_666 30_755 ?
Ga9 Cs2 Sb7 158.80(4) 29_666 30_755 ?
Ga12 Cs2 Sb7 98.77(4) 43_546 30_755 ?
Ga10 Cs2 Sb7 40.02(3) 43_546 30_755 ?
Ga9 Cs2 Sb7 97.80(4) 43_546 30_755 ?
Sb8 Cs2 Sb7 73.54(4) . 30_755 ?
Ga11 Cs2 Sb7 122.00(4) 29_666 30_755 ?
Sb8 Cs2 Sb7 73.15(3) 15_645 30_755 ?
Ga10 Cs2 Sb7 38.98(3) 30_755 30_755 ?
Ga12 Cs2 Sb7 73.96(4) 29_666 33_666 ?
Ga9 Cs2 Sb7 40.73(3) 29_666 33_666 ?
Ga12 Cs2 Sb7 73.90(4) 43_546 33_666 ?
Ga10 Cs2 Sb7 157.78(4) 43_546 33_666 ?
Ga9 Cs2 Sb7 40.48(3) 43_546 33_666 ?
Sb8 Cs2 Sb7 156.93(4) . 33_666 ?
Ga11 Cs2 Sb7 88.94(5) 29_666 33_666 ?
Sb8 Cs2 Sb7 96.29(4) 15_645 33_666 ?
Ga10 Cs2 Sb7 96.31(4) 30_755 33_666 ?
Sb7 Cs2 Sb7 119.28(3) 30_755 33_666 ?
Ga12 Cs2 Ga13 97.54(5) 29_666 43_546 ?
Ga9 Cs2 Ga13 135.66(6) 29_666 43_546 ?
Ga12 Cs2 Ga13 64.99(5) 43_546 43_546 ?
Ga10 Cs2 Ga13 35.68(4) 43_546 43_546 ?
Ga9 Cs2 Ga13 98.18(5) 43_546 43_546 ?
Sb8 Cs2 Ga13 64.29(4) . 43_546 ?
Ga11 Cs2 Ga13 64.16(4) 29_666 43_546 ?
Sb8 Cs2 Ga13 120.79(4) 15_645 43_546 ?
Ga10 Cs2 Ga13 99.83(5) 30_755 43_546 ?
Sb7 Cs2 Ga13 61.57(4) 30_755 43_546 ?
Sb7 Cs2 Ga13 137.96(4) 33_666 43_546 ?
Sb4 Cs3 Sb4 180.0 37_656 . ?
Sb4 Cs3 Ga13 70.21(4) 37_656 43_546 ?
Sb4 Cs3 Ga13 109.79(4) . 43_546 ?
Sb4 Cs3 Ga13 109.79(4) 37_656 7_665 ?
Sb4 Cs3 Ga13 70.21(4) . 7_665 ?
Ga13 Cs3 Ga13 180.0 43_546 7_665 ?
Sb4 Cs3 Ga13 70.21(4) 37_656 37_656 ?
Sb4 Cs3 Ga13 109.79(4) . 37_656 ?
Ga13 Cs3 Ga13 109.15(4) 43_546 37_656 ?
Ga13 Cs3 Ga13 70.85(4) 7_665 37_656 ?
Sb4 Cs3 Ga13 70.21(4) 37_656 46_565 ?
Sb4 Cs3 Ga13 109.79(4) . 46_565 ?
Ga13 Cs3 Ga13 109.15(4) 43_546 46_565 ?
Ga13 Cs3 Ga13 70.85(4) 7_665 46_565 ?
Ga13 Cs3 Ga13 109.15(4) 37_656 46_565 ?
Sb4 Cs3 Ga13 109.79(4) 37_656 10_646 ?
Sb4 Cs3 Ga13 70.21(4) . 10_646 ?
Ga13 Cs3 Ga13 70.85(4) 43_546 10_646 ?
Ga13 Cs3 Ga13 109.15(4) 7_665 10_646 ?
Ga13 Cs3 Ga13 70.85(4) 37_656 10_646 ?
Ga13 Cs3 Ga13 180.00(5) 46_565 10_646 ?
Sb4 Cs3 Ga13 109.79(4) 37_656 . ?
Sb4 Cs3 Ga13 70.21(4) . . ?
Ga13 Cs3 Ga13 70.85(4) 43_546 . ?
Ga13 Cs3 Ga13 109.15(4) 7_665 . ?
Ga13 Cs3 Ga13 180.0 37_656 . ?
Ga13 Cs3 Ga13 70.85(4) 46_565 . ?
Ga13 Cs3 Ga13 109.15(4) 10_646 . ?
Sb4 Cs3 Ga10 136.98(3) 37_656 . ?
Sb4 Cs3 Ga10 43.02(3) . . ?
Ga13 Cs3 Ga10 107.49(4) 43_546 . ?
Ga13 Cs3 Ga10 72.51(4) 7_665 . ?
Ga13 Cs3 Ga10 140.82(4) 37_656 . ?
Ga13 Cs3 Ga10 70.55(5) 46_565 . ?
Ga13 Cs3 Ga10 109.45(5) 10_646 . ?
Ga13 Cs3 Ga10 39.18(4) . . ?
Sb4 Cs3 Ga10 43.02(3) 37_656 43_546 ?
Sb4 Cs3 Ga10 136.98(3) . 43_546 ?
Ga13 Cs3 Ga10 39.18(4) 43_546 43_546 ?
Ga13 Cs3 Ga10 140.82(4) 7_665 43_546 ?
Ga13 Cs3 Ga10 109.45(5) 37_656 43_546 ?
Ga13 Cs3 Ga10 72.51(4) 46_565 43_546 ?
Ga13 Cs3 Ga10 107.49(4) 10_646 43_546 ?
Ga13 Cs3 Ga10 70.54(5) . 43_546 ?
Ga10 Cs3 Ga10 107.56(5) . 43_546 ?
Sb4 Cs3 Ga10 136.98(3) 37_656 7_665 ?
Sb4 Cs3 Ga10 43.02(3) . 7_665 ?
Ga13 Cs3 Ga10 140.82(4) 43_546 7_665 ?
Ga13 Cs3 Ga10 39.18(4) 7_665 7_665 ?
Ga13 Cs3 Ga10 70.55(5) 37_656 7_665 ?
Ga13 Cs3 Ga10 107.49(4) 46_565 7_665 ?
Ga13 Cs3 Ga10 72.51(4) 10_646 7_665 ?
Ga13 Cs3 Ga10 109.46(5) . 7_665 ?
Ga10 Cs3 Ga10 72.44(5) . 7_665 ?
Ga10 Cs3 Ga10 180.0 43_546 7_665 ?
Sb4 Cs3 Ga10 43.02(3) 37_656 46_565 ?
Sb4 Cs3 Ga10 136.98(3) . 46_565 ?
Ga13 Cs3 Ga10 109.45(5) 43_546 46_565 ?
Ga13 Cs3 Ga10 70.55(5) 7_665 46_565 ?
Ga13 Cs3 Ga10 72.51(4) 37_656 46_565 ?
Ga13 Cs3 Ga10 39.18(4) 46_565 46_565 ?
Ga13 Cs3 Ga10 140.82(4) 10_646 46_565 ?
Ga13 Cs3 Ga10 107.49(4) . 46_565 ?
Ga10 Cs3 Ga10 107.56(5) . 46_565 ?
Ga10 Cs3 Ga10 72.44(5) 43_546 46_565 ?
Ga10 Cs3 Ga10 107.56(5) 7_665 46_565 ?
Ga10 Sb4 Ga10 109.74(6) . 10_646 ?
Ga10 Sb4 Ga10 109.75(6) . 7_665 ?
Ga10 Sb4 Ga10 109.75(6) 10_646 7_665 ?
Ga10 Sb4 Sb6 109.20(6) . . ?
Ga10 Sb4 Sb6 109.20(6) 10_646 . ?
Ga10 Sb4 Sb6 109.20(6) 7_665 . ?
Ga10 Sb4 Cs3 70.80(6) . . ?
Ga10 Sb4 Cs3 70.80(6) 10_646 . ?
Ga10 Sb4 Cs3 70.80(6) 7_665 . ?
Sb6 Sb4 Cs3 180.00(11) . . ?
Ga10 Sb4 Cs2 65.80(4) . 36_657 ?
Ga10 Sb4 Cs2 174.98(4) 10_646 36_657 ?
Ga10 Sb4 Cs2 74.52(4) 7_665 36_657 ?
Sb6 Sb4 Cs2 71.11(3) . 36_657 ?
Cs3 Sb4 Cs2 108.89(3) . 36_657 ?
Ga10 Sb4 Cs2 74.52(4) . 29_666 ?
Ga10 Sb4 Cs2 65.80(4) 10_646 29_666 ?
Ga10 Sb4 Cs2 174.98(4) 7_665 29_666 ?
Sb6 Sb4 Cs2 71.11(3) . 29_666 ?
Cs3 Sb4 Cs2 108.89(3) . 29_666 ?
Cs2 Sb4 Cs2 110.05(3) 36_657 29_666 ?
Ga10 Sb4 Cs2 174.98(4) . 27_566 ?
Ga10 Sb4 Cs2 74.52(4) 10_646 27_566 ?
Ga10 Sb4 Cs2 65.80(4) 7_665 27_566 ?
Sb6 Sb4 Cs2 71.11(3) . 27_566 ?
Cs3 Sb4 Cs2 108.89(3) . 27_566 ?
Cs2 Sb4 Cs2 110.05(3) 36_657 27_566 ?
Cs2 Sb4 Cs2 110.05(3) 29_666 27_566 ?
Ga13 Sb5 Ga12 107.91(7) . 29_666 ?
Ga13 Sb5 Ga12 107.19(7) . . ?
Ga12 Sb5 Ga12 112.76(7) 29_666 . ?
Ga13 Sb5 Ga9 107.59(8) . 9 ?
Ga12 Sb5 Ga9 108.40(7) 29_666 9 ?
Ga12 Sb5 Ga9 112.75(7) . 9 ?
Ga13 Sb5 Cs1 178.09(8) . . ?
Ga12 Sb5 Cs1 73.40(5) 29_666 . ?
Ga12 Sb5 Cs1 73.32(5) . . ?
Ga9 Sb5 Cs1 70.58(5) 9 . ?
Ga13 Sb5 Cs2 73.16(6) . . ?
Ga12 Sb5 Cs2 61.41(5) 29_666 . ?
Ga12 Sb5 Cs2 77.10(5) . . ?
Ga9 Sb5 Cs2 168.73(6) 9 . ?
Cs1 Sb5 Cs2 108.74(3) . . ?
Ga13 Sb5 Cs2 70.96(6) . 46_565 ?
Ga12 Sb5 Cs2 172.14(6) 29_666 46_565 ?
Ga12 Sb5 Cs2 61.12(5) . 46_565 ?
Ga9 Sb5 Cs2 79.14(5) 9 46_565 ?
Cs1 Sb5 Cs2 107.94(3) . 46_565 ?
Cs2 Sb5 Cs2 111.26(3) . 46_565 ?
Ga13 Sb5 Cs2 72.45(5) . 29_666 ?
Ga12 Sb5 Cs2 75.39(5) 29_666 29_666 ?
Ga12 Sb5 Cs2 171.06(6) . 29_666 ?
Ga9 Sb5 Cs2 59.76(5) 9 29_666 ?
Cs1 Sb5 Cs2 106.75(3) . 29_666 ?
Cs2 Sb5 Cs2 110.88(3) . 29_666 ?
Cs2 Sb5 Cs2 111.09(3) 46_565 29_666 ?
Ga9 Sb6 Ga9 110.81(6) 16_456 18_456 ?
Ga9 Sb6 Ga9 110.81(6) 16_456 23_456 ?
Ga9 Sb6 Ga9 110.81(6) 18_456 23_456 ?
Ga9 Sb6 Sb4 108.09(6) 16_456 . ?
Ga9 Sb6 Sb4 108.09(6) 18_456 . ?
Ga9 Sb6 Sb4 108.09(6) 23_456 . ?
Ga9 Sb6 Cs1 71.91(6) 16_456 16_456 ?
Ga9 Sb6 Cs1 71.91(6) 18_456 16_456 ?
Ga9 Sb6 Cs1 71.91(6) 23_456 16_456 ?
Sb4 Sb6 Cs1 180.00(10) . 16_456 ?
Ga9 Sb6 Cs2 170.55(4) 16_456 29_666 ?
Ga9 Sb6 Cs2 77.73(4) 18_456 29_666 ?
Ga9 Sb6 Cs2 61.15(5) 23_456 29_666 ?
Sb4 Sb6 Cs2 71.77(3) . 29_666 ?
Cs1 Sb6 Cs2 108.23(3) 16_456 29_666 ?
Ga9 Sb6 Cs2 61.15(5) 16_456 36_657 ?
Ga9 Sb6 Cs2 170.55(4) 18_456 36_657 ?
Ga9 Sb6 Cs2 77.73(4) 23_456 36_657 ?
Sb4 Sb6 Cs2 71.77(3) . 36_657 ?
Cs1 Sb6 Cs2 108.23(3) 16_456 36_657 ?
Cs2 Sb6 Cs2 110.68(3) 29_666 36_657 ?
Ga9 Sb6 Cs2 77.73(4) 16_456 27_566 ?
Ga9 Sb6 Cs2 61.15(5) 18_456 27_566 ?
Ga9 Sb6 Cs2 170.55(4) 23_456 27_566 ?
Sb4 Sb6 Cs2 71.77(3) . 27_566 ?
Cs1 Sb6 Cs2 108.23(3) 16_456 27_566 ?
Cs2 Sb6 Cs2 110.68(3) 29_666 27_566 ?
Cs2 Sb6 Cs2 110.68(3) 36_657 27_566 ?
Ga10 Sb7 Ga10 113.89(10) 16_456 . ?
Ga10 Sb7 Ga9 112.40(5) 16_456 9 ?
Ga10 Sb7 Ga9 106.34(6) . 9 ?
Ga10 Sb7 Ga9 106.34(6) 16_456 23_456 ?
Ga10 Sb7 Ga9 112.40(5) . 23_456 ?
Ga9 Sb7 Ga9 105.21(10) 9 23_456 ?
Ga10 Sb7 Cs2 64.91(6) 16_456 36_657 ?
Ga10 Sb7 Cs2 70.06(5) . 36_657 ?
Ga9 Sb7 Cs2 172.86(7) 9 36_657 ?
Ga9 Sb7 Cs2 81.92(4) 23_456 36_657 ?
Ga10 Sb7 Cs2 70.06(5) 16_456 46_565 ?
Ga10 Sb7 Cs2 64.91(6) . 46_565 ?
Ga9 Sb7 Cs2 81.92(4) 9 46_565 ?
Ga9 Sb7 Cs2 172.86(7) 23_456 46_565 ?
Cs2 Sb7 Cs2 90.94(6) 36_657 46_565 ?
Ga10 Sb7 Cs2 166.95(7) 16_456 29_666 ?
Ga10 Sb7 Cs2 78.98(5) . 29_666 ?
Ga9 Sb7 Cs2 63.48(6) 9 29_666 ?
Ga9 Sb7 Cs2 64.83(5) 23_456 29_666 ?
Cs2 Sb7 Cs2 120.68(3) 36_657 29_666 ?
Cs2 Sb7 Cs2 119.765(9) 46_565 29_666 ?
Ga10 Sb7 Cs2 78.98(5) 16_456 42_655 ?
Ga10 Sb7 Cs2 166.95(7) . 42_655 ?
Ga9 Sb7 Cs2 64.83(5) 9 42_655 ?
Ga9 Sb7 Cs2 63.48(6) 23_456 42_655 ?
Cs2 Sb7 Cs2 119.765(9) 36_657 42_655 ?
Cs2 Sb7 Cs2 120.68(3) 46_565 42_655 ?
Cs2 Sb7 Cs2 88.26(6) 29_666 42_655 ?
Ga13 Sb8 Ga13 103.50(7) . 46_565 ?
Ga13 Sb8 Ga11 104.83(6) . . ?
Ga13 Sb8 Ga11 105.83(6) 46_565 . ?
Ga13 Sb8 Ga10 103.36(8) . 43_546 ?
Ga13 Sb8 Ga10 106.59(7) 46_565 43_546 ?
Ga11 Sb8 Ga10 129.98(8) . 43_546 ?
Ga13 Sb8 Cs3 65.44(5) . . ?
Ga13 Sb8 Cs3 65.36(4) 46_565 . ?
Ga11 Sb8 Cs3 163.02(6) . . ?
Ga10 Sb8 Cs3 66.95(5) 43_546 . ?
Ga13 Sb8 Cs2 79.40(5) . . ?
Ga13 Sb8 Cs2 174.73(6) 46_565 . ?
Ga11 Sb8 Cs2 77.39(5) . . ?
Ga10 Sb8 Cs2 68.31(5) 43_546 . ?
Cs3 Sb8 Cs2 112.61(3) . . ?
Ga13 Sb8 Cs2 175.77(6) . 15_645 ?
Ga13 Sb8 Cs2 79.68(6) 46_565 15_645 ?
Ga11 Sb8 Cs2 76.71(4) . 15_645 ?
Ga10 Sb8 Cs2 72.90(5) 43_546 15_645 ?
Cs3 Sb8 Cs2 114.05(3) . 15_645 ?
Cs2 Sb8 Cs2 97.22(4) . 15_645 ?
Ga13 Sb8 Cs2 67.96(5) . 46_565 ?
Ga13 Sb8 Cs2 69.58(5) 46_565 46_565 ?
Ga11 Sb8 Cs2 61.08(5) . 46_565 ?
Ga10 Sb8 Cs2 168.49(6) 43_546 46_565 ?
Cs3 Sb8 Cs2 101.94(3) . 46_565 ?
Cs2 Sb8 Cs2 115.68(3) . 46_565 ?
Cs2 Sb8 Cs2 116.02(4) 15_645 46_565 ?
Ga12 Ga9 Sb5 111.28(9) . 5 ?
Ga12 Ga9 Sb6 108.48(9) . 16_456 ?
Sb5 Ga9 Sb6 101.13(7) 5 16_456 ?
Ga12 Ga9 Sb7 125.69(10) . 5 ?
Sb5 Ga9 Sb7 103.93(7) 5 5 ?
Sb6 Ga9 Sb7 103.49(8) 16_456 5 ?
Ga12 Ga9 Cs2 70.08(7) . 33_666 ?
Sb5 Ga9 Cs2 81.78(6) 5 33_666 ?
Sb6 Ga9 Cs2 177.09(8) 16_456 33_666 ?
Sb7 Ga9 Cs2 75.80(5) 5 33_666 ?
Ga12 Ga9 Cs1 72.88(7) . . ?
Sb5 Ga9 Cs1 66.66(4) 5 . ?
Sb6 Ga9 Cs1 64.58(6) 16_456 . ?
Sb7 Ga9 Cs1 161.32(7) 5 . ?
Cs2 Ga9 Cs1 116.84(5) 33_666 . ?
Ga12 Ga9 Cs2 69.08(7) . 46_565 ?
Sb5 Ga9 Cs2 178.29(8) 5 46_565 ?
Sb6 Ga9 Cs2 80.24(6) 16_456 46_565 ?
Sb7 Ga9 Cs2 74.69(5) 5 46_565 ?
Cs2 Ga9 Cs2 96.86(5) 33_666 46_565 ?
Cs1 Ga9 Cs2 114.96(5) . 46_565 ?
Ga13 Ga10 Sb4 107.60(8) . . ?
Ga13 Ga10 Sb7 109.18(8) . . ?
Sb4 Ga10 Sb7 104.39(8) . . ?
Ga13 Ga10 Sb8 110.06(9) . 46_565 ?
Sb4 Ga10 Sb8 104.02(7) . 46_565 ?
Sb7 Ga10 Sb8 120.64(8) . 46_565 ?
Ga13 Ga10 Cs3 68.51(6) . . ?
Sb4 Ga10 Cs3 66.17(6) . . ?
Sb7 Ga10 Cs3 167.82(8) . . ?
Sb8 Ga10 Cs3 70.44(5) 46_565 . ?
Ga13 Ga10 Cs2 80.52(7) . 46_565 ?
Sb4 Ga10 Cs2 171.32(7) . 46_565 ?
Sb7 Ga10 Cs2 75.07(5) . 46_565 ?
Sb8 Ga10 Cs2 69.62(5) 46_565 46_565 ?
Cs3 Ga10 Cs2 115.48(5) . 46_565 ?
Ga13 Ga10 Cs2 175.31(9) . 36_657 ?
Sb4 Ga10 Cs2 76.70(5) . 36_657 ?
Sb7 Ga10 Cs2 70.95(5) . 36_657 ?
Sb8 Ga10 Cs2 66.59(5) 46_565 36_657 ?
Cs3 Ga10 Cs2 112.39(5) . 36_657 ?
Cs2 Ga10 Cs2 95.09(5) 46_565 36_657 ?
Ga12 Ga11 Ga12 114.55(14) . 15_645 ?
Ga12 Ga11 Sb8 108.99(5) . 15_645 ?
Ga12 Ga11 Sb8 109.72(6) 15_645 15_645 ?
Ga12 Ga11 Sb8 109.72(6) . . ?
Ga12 Ga11 Sb8 108.99(5) 15_645 . ?
Sb8 Ga11 Sb8 104.38(11) 15_645 . ?
Ga12 Ga11 Cs2 68.41(7) . 46_565 ?
Ga12 Ga11 Cs2 68.26(7) 15_645 46_565 ?
Sb8 Ga11 Cs2 174.73(9) 15_645 46_565 ?
Sb8 Ga11 Cs2 80.89(3) . 46_565 ?
Ga12 Ga11 Cs2 68.26(7) . 33_666 ?
Ga12 Ga11 Cs2 68.40(7) 15_645 33_666 ?
Sb8 Ga11 Cs2 80.89(3) 15_645 33_666 ?
Sb8 Ga11 Cs2 174.73(9) . 33_666 ?
Cs2 Ga11 Cs2 93.85(8) 46_565 33_666 ?
Ga12 Ga11 Cs2 79.12(5) . . ?
Ga12 Ga11 Cs2 166.31(10) 15_645 . ?
Sb8 Ga11 Cs2 64.06(5) 15_645 . ?
Sb8 Ga11 Cs2 63.24(5) . . ?
Cs2 Ga11 Cs2 119.01(2) 46_565 . ?
Cs2 Ga11 Cs2 120.26(2) 33_666 . ?
Ga12 Ga11 Cs2 166.31(10) . 15_645 ?
Ga12 Ga11 Cs2 79.12(5) 15_645 15_645 ?
Sb8 Ga11 Cs2 63.24(5) 15_645 15_645 ?
Sb8 Ga11 Cs2 64.05(5) . 15_645 ?
Cs2 Ga11 Cs2 120.26(2) 46_565 15_645 ?
Cs2 Ga11 Cs2 119.01(2) 33_666 15_645 ?
Cs2 Ga11 Cs2 87.23(7) . 15_645 ?
Ga11 Ga12 Ga9 124.41(11) . . ?
Ga11 Ga12 Sb5 108.88(8) . 33_666 ?
Ga9 Ga12 Sb5 104.28(9) . 33_666 ?
Ga11 Ga12 Sb5 108.18(8) . . ?
Ga9 Ga12 Sb5 106.53(9) . . ?
Sb5 Ga12 Sb5 102.46(7) 33_666 . ?
Ga11 Ga12 Cs2 73.61(6) . 33_666 ?
Ga9 Ga12 Cs2 70.09(7) . 33_666 ?
Sb5 Ga12 Cs2 79.58(6) 33_666 33_666 ?
Sb5 Ga12 Cs2 176.48(8) . 33_666 ?
Ga11 Ga12 Cs2 73.49(6) . 46_565 ?
Ga9 Ga12 Cs2 71.48(7) . 46_565 ?
Sb5 Ga12 Cs2 175.65(8) 33_666 46_565 ?
Sb5 Ga12 Cs2 79.93(6) . 46_565 ?
Cs2 Ga12 Cs2 97.85(5) 33_666 46_565 ?
Ga11 Ga12 Cs1 167.63(9) . . ?
Ga9 Ga12 Cs1 67.97(6) . . ?
Sb5 Ga12 Cs1 64.82(4) 33_666 . ?
Sb5 Ga12 Cs1 64.76(5) . . ?
Cs2 Ga12 Cs1 114.05(5) 33_666 . ?
Cs2 Ga12 Cs1 113.56(5) 46_565 . ?
Ga10 Ga13 Sb5 109.76(10) . . ?
Ga10 Ga13 Sb8 111.88(9) . . ?
Sb5 Ga13 Sb8 106.74(8) . . ?
Ga10 Ga13 Sb8 111.44(9) . 43_546 ?
Sb5 Ga13 Sb8 106.23(7) . 43_546 ?
Sb8 Ga13 Sb8 110.52(8) . 43_546 ?
Ga10 Ga13 Cs3 72.31(6) . . ?
Sb5 Ga13 Cs3 177.89(9) . . ?
Sb8 Ga13 Cs3 72.51(5) . . ?
Sb8 Ga13 Cs3 72.39(5) 43_546 . ?
Ga10 Ga13 Cs2 63.81(7) . 46_565 ?
Sb5 Ga13 Cs2 72.71(5) . 46_565 ?
Sb8 Ga13 Cs2 75.57(6) . 46_565 ?
Sb8 Ga13 Cs2 173.70(9) 43_546 46_565 ?
Cs3 Ga13 Cs2 108.83(5) . 46_565 ?
Ga10 Ga13 Cs2 173.62(9) . . ?
Sb5 Ga13 Cs2 70.76(6) . . ?
Sb8 Ga13 Cs2 62.36(5) . . ?
Sb8 Ga13 Cs2 74.06(6) 43_546 . ?
Cs3 Ga13 Cs2 107.22(5) . . ?
Cs2 Ga13 Cs2 110.95(5) 46_565 . ?
Ga10 Ga13 Cs2 76.31(7) . 29_666 ?
Sb5 Ga13 Cs2 72.08(5) . 29_666 ?
Sb8 Ga13 Cs2 171.25(8) . 29_666 ?
Sb8 Ga13 Cs2 62.34(5) 43_546 29_666 ?
Cs3 Ga13 Cs2 108.34(5) . 29_666 ?
Cs2 Ga13 Cs2 111.74(5) 46_565 29_666 ?
Cs2 Ga13 Cs2 109.60(5) . 29_666 ?
 
_refine_diff_density_max    3.470
_refine_diff_density_min   -2.666
_refine_diff_density_rms    0.607



