# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RbGaSn2Se6
_database_code_depnum_ccdc_archive 'CCDC 1504918'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ga Rb Se6 Sn2'
_chemical_formula_sum            'Ga Rb Se6 Sn2'
_chemical_formula_weight         866.33

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   10.4697(13)
_cell_length_b                   10.4697(13)
_cell_length_c                   9.476(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     899.5(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    966
_cell_measurement_theta_min      3.1096
_cell_measurement_theta_max      27.4972

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    28.541
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2332
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.37
_reflns_number_total             896
_reflns_number_gt                827
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0004P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00268(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         896
_refine_ls_number_parameters     32
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0402
_refine_ls_wR_factor_gt          0.0400
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb Rb 0.0000 0.0000 0.25974(18) 0.0406(4) Uani 1 3 d S . .
Ga Ga 0.37694(5) 0.47809(5) 0.34653(9) 0.01551(15) Uani 0.33 1 d P A 1
Sn Sn 0.37694(5) 0.47809(5) 0.34653(9) 0.01551(15) Uani 0.67 1 d P A 1
Se1 Se 0.41566(8) 0.27103(8) 0.27453(7) 0.0193(2) Uani 1 1 d . . .
Se2 Se 0.13537(8) 0.42243(7) 0.24720(9) 0.0199(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rb 0.0394(5) 0.0394(5) 0.0429(10) 0.000 0.000 0.0197(3)
Ga 0.0182(3) 0.0150(3) 0.0141(3) 0.0014(3) -0.0002(3) 0.0089(3)
Sn 0.0182(3) 0.0150(3) 0.0141(3) 0.0014(3) -0.0002(3) 0.0089(3)
Se1 0.0295(4) 0.0208(4) 0.0137(5) 0.0017(3) -0.0010(3) 0.0172(3)
Se2 0.0176(4) 0.0167(4) 0.0240(5) -0.0059(4) -0.0039(4) 0.0076(3)

_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
Rb Se1 3.8290(9) . ?
Rb Se1 3.8290(9) 3 ?
Rb Se1 3.8290(9) 2 ?
Rb Se1 3.8378(15) 7_444 ?
Rb Se1 3.8378(15) 9_554 ?
Rb Se1 3.8379(15) 8_544 ?
Rb Se2 3.8438(16) 5 ?
Rb Se2 3.8438(16) 4_445 ?
Rb Se2 3.8439(16) 6_455 ?
Rb Se2 3.9135(8) 2 ?
Rb Se2 3.9135(8) . ?
Rb Se2 3.9135(8) 3 ?
Ga Se2 2.4796(9) . ?
Ga Se1 2.4842(12) 5 ?
Ga Se2 2.4858(10) 2_665 ?
Ga Se1 2.4916(9) . ?
Se1 Sn 2.4842(12) 9_554 ?
Se1 Ga 2.4842(12) 9_554 ?
Se1 Rb 3.8378(15) 4 ?
Se2 Sn 2.4858(10) 3_565 ?
Se2 Ga 2.4858(10) 3_565 ?
Se2 Rb 3.8438(16) 7_554 ?

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
Se1 Rb Se1 119.867(3) . 3 ?
Se1 Rb Se1 119.867(3) . 2 ?
Se1 Rb Se1 119.867(3) 3 2 ?
Se1 Rb Se1 125.64(4) . 7_444 ?
Se1 Rb Se1 89.29(2) 3 7_444 ?
Se1 Rb Se1 61.063(18) 2 7_444 ?
Se1 Rb Se1 61.062(18) . 9_554 ?
Se1 Rb Se1 125.64(4) 3 9_554 ?
Se1 Rb Se1 89.29(2) 2 9_554 ?
Se1 Rb Se1 64.66(3) 7_444 9_554 ?
Se1 Rb Se1 89.29(2) . 8_544 ?
Se1 Rb Se1 61.062(18) 3 8_544 ?
Se1 Rb Se1 125.64(4) 2 8_544 ?
Se1 Rb Se1 64.66(3) 7_444 8_544 ?
Se1 Rb Se1 64.66(3) 9_554 8_544 ?
Se1 Rb Se2 55.92(2) . 5 ?
Se1 Rb Se2 88.53(2) 3 5 ?
Se1 Rb Se2 119.94(4) 2 5 ?
Se1 Rb Se2 177.801(17) 7_444 5 ?
Se1 Rb Se2 116.965(19) 9_554 5 ?
Se1 Rb Se2 114.412(19) 8_544 5 ?
Se1 Rb Se2 119.94(4) . 4_445 ?
Se1 Rb Se2 55.92(2) 3 4_445 ?
Se1 Rb Se2 88.53(2) 2 4_445 ?
Se1 Rb Se2 114.412(19) 7_444 4_445 ?
Se1 Rb Se2 177.801(17) 9_554 4_445 ?
Se1 Rb Se2 116.966(19) 8_544 4_445 ?
Se2 Rb Se2 64.02(3) 5 4_445 ?
Se1 Rb Se2 88.53(2) . 6_455 ?
Se1 Rb Se2 119.94(4) 3 6_455 ?
Se1 Rb Se2 55.92(2) 2 6_455 ?
Se1 Rb Se2 116.965(19) 7_444 6_455 ?
Se1 Rb Se2 114.412(19) 9_554 6_455 ?
Se1 Rb Se2 177.801(17) 8_544 6_455 ?
Se2 Rb Se2 64.02(3) 5 6_455 ?
Se2 Rb Se2 64.02(3) 4_445 6_455 ?
Se1 Rb Se2 178.210(19) . 2 ?
Se1 Rb Se2 58.360(14) 3 2 ?
Se1 Rb Se2 61.863(14) 2 2 ?
Se1 Rb Se2 55.30(2) 7_444 2 ?
Se1 Rb Se2 119.94(4) 9_554 2 ?
Se1 Rb Se2 89.91(2) 8_544 2 ?
Se2 Rb Se2 123.09(4) 5 2 ?
Se2 Rb Se2 59.116(19) 4_445 2 ?
Se2 Rb Se2 92.26(2) 6_455 2 ?
Se1 Rb Se2 61.863(14) . . ?
Se1 Rb Se2 178.210(19) 3 . ?
Se1 Rb Se2 58.360(15) 2 . ?
Se1 Rb Se2 89.91(2) 7_444 . ?
Se1 Rb Se2 55.30(2) 9_554 . ?
Se1 Rb Se2 119.94(4) 8_544 . ?
Se2 Rb Se2 92.26(2) 5 . ?
Se2 Rb Se2 123.09(4) 4_445 . ?
Se2 Rb Se2 59.116(19) 6_455 . ?
Se2 Rb Se2 119.908(3) 2 . ?
Se1 Rb Se2 58.360(14) . 3 ?
Se1 Rb Se2 61.863(14) 3 3 ?
Se1 Rb Se2 178.210(19) 2 3 ?
Se1 Rb Se2 119.94(4) 7_444 3 ?
Se1 Rb Se2 89.91(2) 9_554 3 ?
Se1 Rb Se2 55.30(2) 8_544 3 ?
Se2 Rb Se2 59.117(19) 5 3 ?
Se2 Rb Se2 92.26(2) 4_445 3 ?
Se2 Rb Se2 123.09(4) 6_455 3 ?
Se2 Rb Se2 119.908(3) 2 3 ?
Se2 Rb Se2 119.908(3) . 3 ?
Se2 Ga Se1 116.72(4) . 5 ?
Se2 Ga Se2 110.30(4) . 2_665 ?
Se1 Ga Se2 110.50(3) 5 2_665 ?
Se2 Ga Se1 106.39(3) . . ?
Se1 Ga Se1 103.03(3) 5 . ?
Se2 Ga Se1 109.41(3) 2_665 . ?
Sn Se1 Ga 0.000(3) 9_554 9_554 ?
Sn Se1 Ga 104.21(3) 9_554 . ?
Ga Se1 Ga 104.21(3) 9_554 . ?
Sn Se1 Rb 92.17(3) 9_554 . ?
Ga Se1 Rb 92.17(3) 9_554 . ?
Ga Se1 Rb 92.05(2) . . ?
Sn Se1 Rb 138.60(3) 9_554 4 ?
Ga Se1 Rb 138.60(3) 9_554 4 ?
Ga Se1 Rb 91.85(3) . 4 ?
Rb Se1 Rb 125.64(4) . 4 ?
Ga Se2 Sn 102.63(4) . 3_565 ?
Ga Se2 Ga 102.63(4) . 3_565 ?
Sn Se2 Ga 0.00(4) 3_565 3_565 ?
Ga Se2 Rb 89.80(3) . 7_554 ?
Sn Se2 Rb 89.71(3) 3_565 7_554 ?
Ga Se2 Rb 89.71(3) 3_565 7_554 ?
Ga Se2 Rb 90.26(2) . . ?
Sn Se2 Rb 145.06(4) 3_565 . ?
Ga Se2 Rb 145.06(4) 3_565 . ?
Rb Se2 Rb 123.09(4) 7_554 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.37
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.167
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RbInSn2Se6
_database_code_depnum_ccdc_archive 'CCDC 1504919'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'In Rb Se6 Sn2'
_chemical_formula_sum            'In Rb Se6 Sn2'
_chemical_formula_weight         911.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   10.6044(8)
_cell_length_b                   10.6044(8)
_cell_length_c                   9.660(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     940.7(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1003
_cell_measurement_theta_min      3.0607
_cell_measurement_theta_max      27.4046

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1700
_exptl_crystal_size_min          0.1200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1170
_exptl_absorpt_coefficient_mu    26.982
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2300
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             941
_reflns_number_gt                879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0118P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00105(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(18)
_refine_ls_number_reflns         941
_refine_ls_number_parameters     33
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.015
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.0000 0.0000 0.00275(19) 0.0466(4) Uani 1 3 d S . .
In1 In 0.04593(5) 0.23469(5) 0.42178(7) 0.01696(16) Uani 0.33 1 d P . 1
Sn1 Sn 0.04593(5) 0.23469(5) 0.42178(7) 0.01696(16) Uani 0.67 1 d P . 2
Se1 Se 0.24616(8) 0.19808(9) 0.31917(10) 0.0236(2) Uani 1 1 d . . .
Se2 Se 0.41710(9) 0.14929(8) 0.01757(8) 0.0237(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rb1 0.0448(6) 0.0448(6) 0.0502(11) 0.000 0.000 0.0224(3)
In1 0.0191(3) 0.0154(3) 0.0170(3) -0.0004(3) 0.0003(3) 0.0091(3)
Sn1 0.0191(3) 0.0154(3) 0.0170(3) -0.0004(3) 0.0003(3) 0.0091(3)
Se1 0.0218(4) 0.0187(4) 0.0318(6) 0.0062(4) 0.0095(4) 0.0113(4)
Se2 0.0405(5) 0.0172(4) 0.0155(5) -0.0004(3) 0.0005(3) 0.0160(4)

_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
Rb1 Se1 3.8840(19) . ?
Rb1 Se1 3.8840(19) 2 ?
Rb1 Se1 3.8840(19) 3 ?
Rb1 Se2 3.8844(9) 3 ?
Rb1 Se2 3.8844(9) . ?
Rb1 Se2 3.8844(9) 2 ?
Rb1 Se2 3.8877(17) 9_554 ?
Rb1 Se2 3.8877(17) 7_444 ?
Rb1 Se2 3.8877(17) 8_544 ?
Rb1 Se1 3.9462(8) 7_444 ?
Rb1 Se1 3.9462(8) 9_554 ?
Rb1 Se1 3.9463(8) 8_544 ?
In1 Se2 2.5422(12) 9 ?
In1 Se1 2.5428(10) . ?
In1 Se1 2.5443(9) 2 ?
In1 Se2 2.5471(9) 4_455 ?
Se1 Sn1 2.5443(9) 3 ?
Se1 In1 2.5443(9) 3 ?
Se1 Rb1 3.9462(8) 4 ?
Se2 Sn1 2.5422(12) 5_554 ?
Se2 In1 2.5422(12) 5_554 ?
Se2 Sn1 2.5471(9) 7_544 ?
Se2 In1 2.5471(9) 7_544 ?
Se2 Rb1 3.8877(17) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Rb1 Se1 64.60(3) . 2 ?
Se1 Rb1 Se1 64.60(3) . 3 ?
Se1 Rb1 Se1 64.60(3) 2 3 ?
Se1 Rb1 Se2 119.86(4) . 3 ?
Se1 Rb1 Se2 89.14(3) 2 3 ?
Se1 Rb1 Se2 55.26(2) 3 3 ?
Se1 Rb1 Se2 55.26(2) . . ?
Se1 Rb1 Se2 119.86(4) 2 . ?
Se1 Rb1 Se2 89.14(3) 3 . ?
Se2 Rb1 Se2 119.865(4) 3 . ?
Se1 Rb1 Se2 89.14(3) . 2 ?
Se1 Rb1 Se2 55.26(2) 2 2 ?
Se1 Rb1 Se2 119.86(4) 3 2 ?
Se2 Rb1 Se2 119.865(4) 3 2 ?
Se2 Rb1 Se2 119.865(4) . 2 ?
Se1 Rb1 Se2 114.31(2) . 9_554 ?
Se1 Rb1 Se2 117.243(19) 2 9_554 ?
Se1 Rb1 Se2 177.478(17) 3 9_554 ?
Se2 Rb1 Se2 125.76(5) 3 9_554 ?
Se2 Rb1 Se2 88.41(3) . 9_554 ?
Se2 Rb1 Se2 62.03(2) 2 9_554 ?
Se1 Rb1 Se2 177.479(17) . 7_444 ?
Se1 Rb1 Se2 114.31(2) 2 7_444 ?
Se1 Rb1 Se2 117.242(19) 3 7_444 ?
Se2 Rb1 Se2 62.03(2) 3 7_444 ?
Se2 Rb1 Se2 125.76(5) . 7_444 ?
Se2 Rb1 Se2 88.41(3) 2 7_444 ?
Se2 Rb1 Se2 63.93(3) 9_554 7_444 ?
Se1 Rb1 Se2 117.242(19) . 8_544 ?
Se1 Rb1 Se2 177.479(17) 2 8_544 ?
Se1 Rb1 Se2 114.31(2) 3 8_544 ?
Se2 Rb1 Se2 88.41(3) 3 8_544 ?
Se2 Rb1 Se2 62.03(2) . 8_544 ?
Se2 Rb1 Se2 125.76(5) 2 8_544 ?
Se2 Rb1 Se2 63.93(3) 9_554 8_544 ?
Se2 Rb1 Se2 63.93(3) 7_444 8_544 ?
Se1 Rb1 Se1 124.12(5) . 7_444 ?
Se1 Rb1 Se1 59.56(2) 2 7_444 ?
Se1 Rb1 Se1 92.50(3) 3 7_444 ?
Se2 Rb1 Se1 62.465(16) 3 7_444 ?
Se2 Rb1 Se1 177.667(17) . 7_444 ?
Se2 Rb1 Se1 57.839(17) 2 7_444 ?
Se2 Rb1 Se1 89.97(3) 9_554 7_444 ?
Se2 Rb1 Se1 54.75(2) 7_444 7_444 ?
Se2 Rb1 Se1 118.64(4) 8_544 7_444 ?
Se1 Rb1 Se1 59.55(2) . 9_554 ?
Se1 Rb1 Se1 92.50(3) 2 9_554 ?
Se1 Rb1 Se1 124.12(5) 3 9_554 ?
Se2 Rb1 Se1 177.666(17) 3 9_554 ?
Se2 Rb1 Se1 57.838(17) . 9_554 ?
Se2 Rb1 Se1 62.466(16) 2 9_554 ?
Se2 Rb1 Se1 54.75(2) 9_554 9_554 ?
Se2 Rb1 Se1 118.64(4) 7_444 9_554 ?
Se2 Rb1 Se1 89.97(3) 8_544 9_554 ?
Se1 Rb1 Se1 119.831(4) 7_444 9_554 ?
Se1 Rb1 Se1 92.50(3) . 8_544 ?
Se1 Rb1 Se1 124.12(5) 2 8_544 ?
Se1 Rb1 Se1 59.56(2) 3 8_544 ?
Se2 Rb1 Se1 57.838(17) 3 8_544 ?
Se2 Rb1 Se1 62.466(16) . 8_544 ?
Se2 Rb1 Se1 177.666(17) 2 8_544 ?
Se2 Rb1 Se1 118.64(4) 9_554 8_544 ?
Se2 Rb1 Se1 89.97(3) 7_444 8_544 ?
Se2 Rb1 Se1 54.75(2) 8_544 8_544 ?
Se1 Rb1 Se1 119.830(4) 7_444 8_544 ?
Se1 Rb1 Se1 119.829(4) 9_554 8_544 ?
Se2 In1 Se1 110.46(3) 9 . ?
Se2 In1 Se1 117.17(4) 9 2 ?
Se1 In1 Se1 109.36(5) . 2 ?
Se2 In1 Se2 103.78(3) 9 4_455 ?
Se1 In1 Se2 109.89(3) . 4_455 ?
Se1 In1 Se2 105.79(3) 2 4_455 ?
In1 Se1 Sn1 102.12(4) . 3 ?
In1 Se1 In1 102.12(4) . 3 ?
Sn1 Se1 In1 0.0 3 3 ?
In1 Se1 Rb1 90.15(3) . . ?
Sn1 Se1 Rb1 90.13(3) 3 . ?
In1 Se1 Rb1 90.13(3) 3 . ?
In1 Se1 Rb1 143.75(4) . 4 ?
Sn1 Se1 Rb1 90.33(2) 3 4 ?
In1 Se1 Rb1 90.33(2) 3 4 ?
Rb1 Se1 Rb1 124.12(5) . 4 ?
Sn1 Se2 In1 0.00(2) 5_554 5_554 ?
Sn1 Se2 Sn1 103.12(3) 5_554 7_544 ?
In1 Se2 Sn1 103.12(3) 5_554 7_544 ?
Sn1 Se2 In1 103.12(3) 5_554 7_544 ?
In1 Se2 In1 103.12(3) 5_554 7_544 ?
Sn1 Se2 In1 0.00(3) 7_544 7_544 ?
Sn1 Se2 Rb1 91.40(4) 5_554 . ?
In1 Se2 Rb1 91.40(4) 5_554 . ?
Sn1 Se2 Rb1 91.70(3) 7_544 . ?
In1 Se2 Rb1 91.70(3) 7_544 . ?
Sn1 Se2 Rb1 139.98(4) 5_554 4 ?
In1 Se2 Rb1 139.98(4) 5_554 4 ?
Sn1 Se2 Rb1 91.25(3) 7_544 4 ?
In1 Se2 Rb1 91.25(3) 7_544 4 ?
Rb1 Se2 Rb1 125.76(5) . 4 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.145
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.234
