# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1584214'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B6 Ba O12 Rb Y'
_chemical_formula_weight         568.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

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'
'-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                   7.2335(19)
_cell_length_b                   7.2335(19)
_cell_length_c                   17.751(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     804.4(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1008
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             774
_exptl_absorpt_coefficient_mu    13.606
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_T_max  0.337
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1313
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         26.41
_reflns_number_total             361
_reflns_number_gt                349
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0082(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         361
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_restrained_S_all      1.271
_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
Y1 Y 0.0000 0.0000 0.0000 0.0116(3) Uani 1 6 d S . .
Rb1 Rb 0.0000 0.0000 -0.217(2) 0.017(3) Uani 0.50 3 d SP . .
Ba1 Ba 0.0000 0.0000 -0.2099(13) 0.0160(11) Uani 0.50 3 d SP . .
B1 B 0.2827(8) 0.4500(8) 0.0816(3) 0.0180(11) Uani 1 1 d . . .
O1 O 0.2392(5) 0.2499(5) 0.0798(2) 0.0242(8) Uani 1 1 d . . .
O2 O 0.1229(5) 0.5052(5) 0.0822(2) 0.0249(8) Uani 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
Y1 O1 2.268(3) . ?
Y1 O1 2.268(3) 10 ?
Y1 O1 2.268(3) 3 ?
Y1 O1 2.268(3) 2 ?
Y1 O1 2.268(3) 12 ?
Y1 O1 2.268(3) 11 ?
Y1 Ba1 3.73(2) 10 ?
Y1 Ba1 3.73(2) . ?
Y1 Rb1 3.85(3) 10 ?
Y1 Rb1 3.85(3) . ?
Y1 Rb1 4.658(15) 4 ?
Y1 Rb1 4.658(15) 16_444 ?
Rb1 O1 2.912(9) 7_444 ?
Rb1 O1 2.912(9) 9_554 ?
Rb1 O1 2.912(9) 8_544 ?
Rb1 O2 2.949(8) 8_554 ?
Rb1 O2 2.949(8) 9_444 ?
Rb1 O2 2.949(8) 7_544 ?
Rb1 O1 3.01(3) 12 ?
Rb1 O1 3.01(3) 11 ?
Rb1 O1 3.01(3) 10 ?
Rb1 B1 3.339(8) 7_444 ?
Rb1 B1 3.339(8) 9_554 ?
Rb1 B1 3.339(8) 8_544 ?
Ba1 O1 2.909(18) 12 ?
Ba1 O1 2.909(18) 11 ?
Ba1 O1 2.909(18) 10 ?
Ba1 O1 2.943(7) 7_444 ?
Ba1 O1 2.943(7) 9_554 ?
Ba1 O1 2.943(7) 8_544 ?
Ba1 O2 2.978(7) 8_554 ?
Ba1 O2 2.978(7) 9_444 ?
Ba1 O2 2.978(7) 7_544 ?
Ba1 B1 3.365(7) 7_444 ?
Ba1 B1 3.365(7) 9_554 ?
Ba1 B1 3.365(7) 8_544 ?
B1 O1 1.319(6) . ?
B1 O2 1.399(6) . ?
B1 O2 1.402(6) 2_665 ?
B1 Rb1 3.339(8) 4 ?
B1 Ba1 3.365(7) 4 ?
B1 Rb1 3.73(2) 10 ?
B1 Rb1 3.79(3) 16_554 ?
O1 Ba1 2.909(18) 10 ?
O1 Rb1 2.912(9) 4 ?
O1 Ba1 2.943(7) 4 ?
O1 Rb1 3.01(3) 10 ?
O2 B1 1.402(6) 3_565 ?
O2 Rb1 2.949(8) 4_455 ?
O2 Ba1 2.978(7) 4_455 ?

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
O1 Y1 O1 180.00(14) . 10 ?
O1 Y1 O1 85.07(13) . 3 ?
O1 Y1 O1 94.93(14) 10 3 ?
O1 Y1 O1 85.07(14) . 2 ?
O1 Y1 O1 94.93(14) 10 2 ?
O1 Y1 O1 85.07(14) 3 2 ?
O1 Y1 O1 94.93(13) . 12 ?
O1 Y1 O1 85.07(14) 10 12 ?
O1 Y1 O1 180.00(14) 3 12 ?
O1 Y1 O1 94.93(14) 2 12 ?
O1 Y1 O1 94.93(13) . 11 ?
O1 Y1 O1 85.07(14) 10 11 ?
O1 Y1 O1 94.93(14) 3 11 ?
O1 Y1 O1 180.00(14) 2 11 ?
O1 Y1 O1 85.07(14) 12 11 ?
O1 Y1 Ba1 51.32(9) . 10 ?
O1 Y1 Ba1 128.68(9) 10 10 ?
O1 Y1 Ba1 51.32(9) 3 10 ?
O1 Y1 Ba1 51.32(9) 2 10 ?
O1 Y1 Ba1 128.68(9) 12 10 ?
O1 Y1 Ba1 128.68(9) 11 10 ?
O1 Y1 Ba1 128.68(9) . . ?
O1 Y1 Ba1 51.32(9) 10 . ?
O1 Y1 Ba1 128.68(9) 3 . ?
O1 Y1 Ba1 128.68(9) 2 . ?
O1 Y1 Ba1 51.32(9) 12 . ?
O1 Y1 Ba1 51.32(9) 11 . ?
Ba1 Y1 Ba1 180.0 10 . ?
O1 Y1 Rb1 51.32(9) . 10 ?
O1 Y1 Rb1 128.68(9) 10 10 ?
O1 Y1 Rb1 51.32(9) 3 10 ?
O1 Y1 Rb1 51.32(9) 2 10 ?
O1 Y1 Rb1 128.68(9) 12 10 ?
O1 Y1 Rb1 128.68(9) 11 10 ?
Ba1 Y1 Rb1 0.0 10 10 ?
Ba1 Y1 Rb1 180.0 . 10 ?
O1 Y1 Rb1 128.68(9) . . ?
O1 Y1 Rb1 51.32(9) 10 . ?
O1 Y1 Rb1 128.68(9) 3 . ?
O1 Y1 Rb1 128.68(9) 2 . ?
O1 Y1 Rb1 51.32(9) 12 . ?
O1 Y1 Rb1 51.32(9) 11 . ?
Ba1 Y1 Rb1 180.0 10 . ?
Ba1 Y1 Rb1 0.0 . . ?
Rb1 Y1 Rb1 180.000(1) 10 . ?
O1 Y1 Rb1 29.6(2) . 4 ?
O1 Y1 Rb1 150.4(2) 10 4 ?
O1 Y1 Rb1 72.3(2) 3 4 ?
O1 Y1 Rb1 110.0(4) 2 4 ?
O1 Y1 Rb1 107.7(2) 12 4 ?
O1 Y1 Rb1 70.0(4) 11 4 ?
Ba1 Y1 Rb1 63.7(4) 10 4 ?
Ba1 Y1 Rb1 116.3(4) . 4 ?
Rb1 Y1 Rb1 63.7(4) 10 4 ?
Rb1 Y1 Rb1 116.3(4) . 4 ?
O1 Y1 Rb1 150.4(2) . 16_444 ?
O1 Y1 Rb1 29.6(2) 10 16_444 ?
O1 Y1 Rb1 107.7(2) 3 16_444 ?
O1 Y1 Rb1 70.0(4) 2 16_444 ?
O1 Y1 Rb1 72.3(2) 12 16_444 ?
O1 Y1 Rb1 110.0(4) 11 16_444 ?
Ba1 Y1 Rb1 116.3(4) 10 16_444 ?
Ba1 Y1 Rb1 63.7(4) . 16_444 ?
Rb1 Y1 Rb1 116.3(4) 10 16_444 ?
Rb1 Y1 Rb1 63.7(4) . 16_444 ?
Rb1 Y1 Rb1 180.0 4 16_444 ?
O1 Rb1 O1 115.2(5) 7_444 9_554 ?
O1 Rb1 O1 115.2(5) 7_444 8_544 ?
O1 Rb1 O1 115.2(5) 9_554 8_544 ?
O1 Rb1 O2 47.53(16) 7_444 8_554 ?
O1 Rb1 O2 69.4(2) 9_554 8_554 ?
O1 Rb1 O2 152.9(12) 8_544 8_554 ?
O1 Rb1 O2 69.4(2) 7_444 9_444 ?
O1 Rb1 O2 152.9(12) 9_554 9_444 ?
O1 Rb1 O2 47.52(16) 8_544 9_444 ?
O2 Rb1 O2 115.9(4) 8_554 9_444 ?
O1 Rb1 O2 152.9(12) 7_444 7_544 ?
O1 Rb1 O2 47.52(16) 9_554 7_544 ?
O1 Rb1 O2 69.4(2) 8_544 7_544 ?
O2 Rb1 O2 115.9(4) 8_554 7_544 ?
O2 Rb1 O2 115.9(4) 9_444 7_544 ?
O1 Rb1 O1 88.2(4) 7_444 12 ?
O1 Rb1 O1 79.8(4) 9_554 12 ?
O1 Rb1 O1 138.3(10) 8_544 12 ?
O2 Rb1 O1 67.9(3) 8_554 12 ?
O2 Rb1 O1 127.2(8) 9_444 12 ?
O2 Rb1 O1 105.6(5) 7_544 12 ?
O1 Rb1 O1 138.3(10) 7_444 11 ?
O1 Rb1 O1 88.2(4) 9_554 11 ?
O1 Rb1 O1 79.8(4) 8_544 11 ?
O2 Rb1 O1 127.2(8) 8_554 11 ?
O2 Rb1 O1 105.6(5) 9_444 11 ?
O2 Rb1 O1 67.9(3) 7_544 11 ?
O1 Rb1 O1 61.2(6) 12 11 ?
O1 Rb1 O1 79.8(4) 7_444 10 ?
O1 Rb1 O1 138.3(10) 9_554 10 ?
O1 Rb1 O1 88.2(4) 8_544 10 ?
O2 Rb1 O1 105.6(5) 8_554 10 ?
O2 Rb1 O1 67.9(3) 9_444 10 ?
O2 Rb1 O1 127.2(8) 7_544 10 ?
O1 Rb1 O1 61.2(6) 12 10 ?
O1 Rb1 O1 61.2(6) 11 10 ?
O1 Rb1 B1 23.08(12) 7_444 7_444 ?
O1 Rb1 B1 93.9(3) 9_554 7_444 ?
O1 Rb1 B1 136.8(7) 8_544 7_444 ?
O2 Rb1 B1 24.77(12) 8_554 7_444 ?
O2 Rb1 B1 92.4(3) 9_444 7_444 ?
O2 Rb1 B1 138.8(7) 7_544 7_444 ?
O1 Rb1 B1 74.9(3) 12 7_444 ?
O1 Rb1 B1 135.0(9) 11 7_444 ?
O1 Rb1 B1 90.0(4) 10 7_444 ?
O1 Rb1 B1 136.8(7) 7_444 9_554 ?
O1 Rb1 B1 23.08(12) 9_554 9_554 ?
O1 Rb1 B1 93.9(3) 8_544 9_554 ?
O2 Rb1 B1 92.4(3) 8_554 9_554 ?
O2 Rb1 B1 138.8(7) 9_444 9_554 ?
O2 Rb1 B1 24.77(12) 7_544 9_554 ?
O1 Rb1 B1 90.0(4) 12 9_554 ?
O1 Rb1 B1 74.9(3) 11 9_554 ?
O1 Rb1 B1 135.0(9) 10 9_554 ?
B1 Rb1 B1 116.7(4) 7_444 9_554 ?
O1 Rb1 B1 93.9(3) 7_444 8_544 ?
O1 Rb1 B1 136.8(7) 9_554 8_544 ?
O1 Rb1 B1 23.08(12) 8_544 8_544 ?
O2 Rb1 B1 138.8(7) 8_554 8_544 ?
O2 Rb1 B1 24.77(12) 9_444 8_544 ?
O2 Rb1 B1 92.4(3) 7_544 8_544 ?
O1 Rb1 B1 135.0(9) 12 8_544 ?
O1 Rb1 B1 90.0(4) 11 8_544 ?
O1 Rb1 B1 74.9(3) 10 8_544 ?
B1 Rb1 B1 116.7(4) 7_444 8_544 ?
B1 Rb1 B1 116.7(4) 9_554 8_544 ?
O1 Ba1 O1 63.6(5) 12 11 ?
O1 Ba1 O1 63.6(5) 12 10 ?
O1 Ba1 O1 63.6(5) 11 10 ?
O1 Ba1 O1 89.6(3) 12 7_444 ?
O1 Ba1 O1 142.1(7) 11 7_444 ?
O1 Ba1 O1 81.0(2) 10 7_444 ?
O1 Ba1 O1 81.0(2) 12 9_554 ?
O1 Ba1 O1 89.6(3) 11 9_554 ?
O1 Ba1 O1 142.1(7) 10 9_554 ?
O1 Ba1 O1 113.3(4) 7_444 9_554 ?
O1 Ba1 O1 142.1(7) 12 8_544 ?
O1 Ba1 O1 81.0(2) 11 8_544 ?
O1 Ba1 O1 89.6(3) 10 8_544 ?
O1 Ba1 O1 113.3(4) 7_444 8_544 ?
O1 Ba1 O1 113.3(4) 9_554 8_544 ?
O1 Ba1 O2 68.89(19) 12 8_554 ?
O1 Ba1 O2 130.2(5) 11 8_554 ?
O1 Ba1 O2 107.5(3) 10 8_554 ?
O1 Ba1 O2 47.02(13) 7_444 8_554 ?
O1 Ba1 O2 68.61(18) 9_554 8_554 ?
O1 Ba1 O2 148.5(8) 8_544 8_554 ?
O1 Ba1 O2 130.2(5) 12 9_444 ?
O1 Ba1 O2 107.5(3) 11 9_444 ?
O1 Ba1 O2 68.89(19) 10 9_444 ?
O1 Ba1 O2 68.61(18) 7_444 9_444 ?
O1 Ba1 O2 148.5(8) 9_554 9_444 ?
O1 Ba1 O2 47.02(13) 8_544 9_444 ?
O2 Ba1 O2 114.2(3) 8_554 9_444 ?
O1 Ba1 O2 107.5(3) 12 7_544 ?
O1 Ba1 O2 68.89(19) 11 7_544 ?
O1 Ba1 O2 130.2(5) 10 7_544 ?
O1 Ba1 O2 148.5(8) 7_444 7_544 ?
O1 Ba1 O2 47.02(13) 9_554 7_544 ?
O1 Ba1 O2 68.61(18) 8_544 7_544 ?
O2 Ba1 O2 114.2(3) 8_554 7_544 ?
O2 Ba1 O2 114.2(3) 9_444 7_544 ?
O1 Ba1 B1 75.83(18) 12 7_444 ?
O1 Ba1 B1 138.5(6) 11 7_444 ?
O1 Ba1 B1 91.3(2) 10 7_444 ?
O1 Ba1 B1 22.90(11) 7_444 7_444 ?
O1 Ba1 B1 92.8(2) 9_554 7_444 ?
O1 Ba1 B1 134.3(5) 8_544 7_444 ?
O2 Ba1 B1 24.57(12) 8_554 7_444 ?
O2 Ba1 B1 91.4(2) 9_444 7_444 ?
O2 Ba1 B1 136.2(5) 7_544 7_444 ?
O1 Ba1 B1 91.3(2) 12 9_554 ?
O1 Ba1 B1 75.83(18) 11 9_554 ?
O1 Ba1 B1 138.5(6) 10 9_554 ?
O1 Ba1 B1 134.3(5) 7_444 9_554 ?
O1 Ba1 B1 22.90(11) 9_554 9_554 ?
O1 Ba1 B1 92.8(2) 8_544 9_554 ?
O2 Ba1 B1 91.4(2) 8_554 9_554 ?
O2 Ba1 B1 136.2(5) 9_444 9_554 ?
O2 Ba1 B1 24.57(12) 7_544 9_554 ?
B1 Ba1 B1 115.3(3) 7_444 9_554 ?
O1 Ba1 B1 138.5(6) 12 8_544 ?
O1 Ba1 B1 91.3(2) 11 8_544 ?
O1 Ba1 B1 75.83(18) 10 8_544 ?
O1 Ba1 B1 92.8(2) 7_444 8_544 ?
O1 Ba1 B1 134.3(5) 9_554 8_544 ?
O1 Ba1 B1 22.90(11) 8_544 8_544 ?
O2 Ba1 B1 136.2(5) 8_554 8_544 ?
O2 Ba1 B1 24.57(12) 9_444 8_544 ?
O2 Ba1 B1 91.4(2) 7_544 8_544 ?
B1 Ba1 B1 115.3(3) 7_444 8_544 ?
B1 Ba1 B1 115.3(3) 9_554 8_544 ?
O1 B1 O2 122.4(4) . . ?
O1 B1 O2 120.5(4) . 2_665 ?
O2 B1 O2 117.1(4) . 2_665 ?
O1 B1 Rb1 60.0(3) . 4 ?
O2 B1 Rb1 168.8(7) . 4 ?
O2 B1 Rb1 61.9(2) 2_665 4 ?
O1 B1 Ba1 60.3(2) . 4 ?
O2 B1 Ba1 166.7(5) . 4 ?
O2 B1 Ba1 62.1(2) 2_665 4 ?
Rb1 B1 Ba1 2.1(10) 4 4 ?
O1 B1 Rb1 48.0(4) . 10 ?
O2 B1 Rb1 94.2(3) . 10 ?
O2 B1 Rb1 129.5(4) 2_665 10 ?
Rb1 B1 Rb1 79.8(3) 4 10 ?
Ba1 B1 Rb1 78.5(3) 4 10 ?
O1 B1 Rb1 110.7(4) . 16_554 ?
O2 B1 Rb1 79.2(3) . 16_554 ?
O2 B1 Rb1 79.1(3) 2_665 16_554 ?
Rb1 B1 Rb1 110.8(5) 4 16_554 ?
Ba1 B1 Rb1 112.8(5) 4 16_554 ?
Rb1 B1 Rb1 148.9(6) 10 16_554 ?
B1 O1 Y1 123.9(3) . . ?
B1 O1 Ba1 113.9(4) . 10 ?
Y1 O1 Ba1 91.2(3) . 10 ?
B1 O1 Rb1 97.0(3) . 4 ?
Y1 O1 Rb1 127.7(4) . 4 ?
Ba1 O1 Rb1 101.1(8) 10 4 ?
B1 O1 Ba1 96.8(3) . 4 ?
Y1 O1 Ba1 129.2(3) . 4 ?
Ba1 O1 Ba1 99.0(2) 10 4 ?
Rb1 O1 Ba1 2.4(11) 4 4 ?
B1 O1 Rb1 113.0(4) . 10 ?
Y1 O1 Rb1 92.7(4) . 10 ?
Ba1 O1 Rb1 1.5(7) 10 10 ?
Rb1 O1 Rb1 100.2(4) 4 10 ?
Ba1 O1 Rb1 98.0(6) 4 10 ?
B1 O2 B1 122.8(5) . 3_565 ?
B1 O2 Rb1 142.3(3) . 4_455 ?
B1 O2 Rb1 93.4(3) 3_565 4_455 ?
B1 O2 Ba1 141.6(3) . 4_455 ?
B1 O2 Ba1 93.4(3) 3_565 4_455 ?
Rb1 O2 Ba1 2.4(11) 4_455 4_455 ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.750
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.376
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1584215'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B6 Ba Cs O12 Y'
_chemical_formula_weight         616.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

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'
'-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                   7.2879(4)
_cell_length_b                   7.2879(4)
_cell_length_c                   18.072(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     831.26(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1996
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      26.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    12.039
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2646
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         26.37
_reflns_number_total             377
_reflns_number_gt                367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0196P)²+4.8664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         377
_refine_ls_number_parameters     37
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0159
_refine_ls_wR_factor_ref         0.0410
_refine_ls_wR_factor_gt          0.0406
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.139
_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
Cs1 Cs 0.0000 0.0000 0.7860(2) 0.0388(18) Uani 0.50 3 d SP . .
Ba1 Ba 0.0000 0.0000 0.78719(15) 0.0077(7) Uani 0.50 3 d SP . .
Y1 Y 0.0000 0.0000 1.0000 0.0132(3) Uani 1 6 d SU . .
B1 B 0.1703(7) 0.4507(7) 1.0799(3) 0.0259(9) Uani 1 1 d . . .
O1 O 0.3840(4) 0.5090(4) 1.08153(18) 0.0334(7) Uani 1 1 d . . .
O2 O 0.0182(5) 0.2525(4) 1.07911(19) 0.0372(8) Uani 1 1 d U . .


_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 O2 2.991(3) 8_554 ?
Cs1 O2 2.991(3) 9_444 ?
Cs1 O2 2.991(3) 7_544 ?
Cs1 O1 2.998(3) 7_444 ?
Cs1 O1 2.998(3) 9_554 ?
Cs1 O1 2.998(3) 8_544 ?
Cs1 O2 3.017(5) 11_557 ?
Cs1 O2 3.017(5) 10_557 ?
Cs1 O2 3.017(5) 12_557 ?
Cs1 B1 3.402(4) 8_554 ?
Cs1 B1 3.402(5) 9_444 ?
Cs1 B1 3.402(4) 7_544 ?
Ba1 O2 2.996(3) 8_554 ?
Ba1 O2 2.996(3) 9_444 ?
Ba1 O2 2.996(3) 7_544 ?
Ba1 O2 3.000(4) 11_557 ?
Ba1 O2 3.000(4) 10_557 ?
Ba1 O2 3.000(4) 12_557 ?
Ba1 O1 3.003(3) 7_444 ?
Ba1 O1 3.003(3) 9_554 ?
Ba1 O1 3.003(3) 8_544 ?
Ba1 B1 3.407(4) 8_554 ?
Ba1 B1 3.407(5) 9_444 ?
Ba1 B1 3.407(4) 7_544 ?
Y1 O2 2.281(3) 10_557 ?
Y1 O2 2.281(3) . ?
Y1 O2 2.281(3) 3 ?
Y1 O2 2.281(3) 12_557 ?
Y1 O2 2.281(3) 11_557 ?
Y1 O2 2.281(3) 2 ?
Y1 Ba1 3.846(3) 10_557 ?
Y1 Cs1 3.867(4) 10_557 ?
Y1 Cs1 4.728(2) 4 ?
Y1 Cs1 4.728(2) 16_446 ?
B1 O2 1.309(5) . ?
B1 O1 1.394(5) . ?
B1 O1 1.400(5) 3_565 ?
B1 Cs1 3.402(4) 4_455 ?
B1 Ba1 3.407(4) 4_455 ?
B1 Cs1 3.758(5) 10_557 ?
B1 Cs1 3.871(6) 16_556 ?
O1 B1 1.400(5) 2_665 ?
O1 Cs1 2.998(3) 4 ?
O1 Ba1 3.003(3) 4 ?
O2 Cs1 2.991(3) 4_455 ?
O2 Ba1 2.996(3) 4_455 ?
O2 Ba1 3.000(4) 10_557 ?
O2 Cs1 3.017(5) 10_557 ?

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
O2 Cs1 O2 114.29(8) 8_554 9_444 ?
O2 Cs1 O2 114.29(8) 8_554 7_544 ?
O2 Cs1 O2 114.29(8) 9_444 7_544 ?
O2 Cs1 O1 46.39(8) 8_554 7_444 ?
O2 Cs1 O1 69.87(8) 9_444 7_444 ?
O2 Cs1 O1 150.20(17) 7_544 7_444 ?
O2 Cs1 O1 69.87(8) 8_554 9_554 ?
O2 Cs1 O1 150.20(17) 9_444 9_554 ?
O2 Cs1 O1 46.39(8) 7_544 9_554 ?
O1 Cs1 O1 114.97(8) 7_444 9_554 ?
O2 Cs1 O1 150.20(17) 8_554 8_544 ?
O2 Cs1 O1 46.39(8) 9_444 8_544 ?
O2 Cs1 O1 69.87(8) 7_544 8_544 ?
O1 Cs1 O1 114.97(8) 7_444 8_544 ?
O1 Cs1 O1 114.96(8) 9_554 8_544 ?
O2 Cs1 O2 81.78(10) 8_554 11_557 ?
O2 Cs1 O2 139.85(14) 9_444 11_557 ?
O2 Cs1 O2 88.15(12) 7_544 11_557 ?
O1 Cs1 O2 107.30(11) 7_444 11_557 ?
O1 Cs1 O2 68.93(9) 9_554 11_557 ?
O1 Cs1 O2 127.93(13) 8_544 11_557 ?
O2 Cs1 O2 139.85(14) 8_554 10_557 ?
O2 Cs1 O2 88.15(12) 9_444 10_557 ?
O2 Cs1 O2 81.78(10) 7_544 10_557 ?
O1 Cs1 O2 127.93(13) 7_444 10_557 ?
O1 Cs1 O2 107.30(11) 9_554 10_557 ?
O1 Cs1 O2 68.93(9) 8_544 10_557 ?
O2 Cs1 O2 61.37(12) 11_557 10_557 ?
O2 Cs1 O2 88.15(11) 8_554 12_557 ?
O2 Cs1 O2 81.78(10) 9_444 12_557 ?
O2 Cs1 O2 139.85(14) 7_544 12_557 ?
O1 Cs1 O2 68.93(9) 7_444 12_557 ?
O1 Cs1 O2 127.93(13) 9_554 12_557 ?
O1 Cs1 O2 107.30(11) 8_544 12_557 ?
O2 Cs1 O2 61.37(12) 11_557 12_557 ?
O2 Cs1 O2 61.37(12) 10_557 12_557 ?
O2 Cs1 B1 22.47(9) 8_554 8_554 ?
O2 Cs1 B1 93.72(10) 9_444 8_554 ?
O2 Cs1 B1 134.94(13) 7_544 8_554 ?
O1 Cs1 B1 24.23(9) 7_444 8_554 ?
O1 Cs1 B1 92.19(10) 9_554 8_554 ?
O1 Cs1 B1 136.92(13) 8_544 8_554 ?
O2 Cs1 B1 92.03(11) 11_557 8_554 ?
O2 Cs1 B1 136.18(15) 10_557 8_554 ?
O2 Cs1 B1 75.58(9) 12_557 8_554 ?
O2 Cs1 B1 134.94(13) 8_554 9_444 ?
O2 Cs1 B1 22.47(9) 9_444 9_444 ?
O2 Cs1 B1 93.72(10) 7_544 9_444 ?
O1 Cs1 B1 92.19(10) 7_444 9_444 ?
O1 Cs1 B1 136.92(13) 9_554 9_444 ?
O1 Cs1 B1 24.23(9) 8_544 9_444 ?
O2 Cs1 B1 136.18(15) 11_557 9_444 ?
O2 Cs1 B1 75.58(10) 10_557 9_444 ?
O2 Cs1 B1 92.03(11) 12_557 9_444 ?
B1 Cs1 B1 115.73(7) 8_554 9_444 ?
O2 Cs1 B1 93.72(10) 8_554 7_544 ?
O2 Cs1 B1 134.94(12) 9_444 7_544 ?
O2 Cs1 B1 22.47(9) 7_544 7_544 ?
O1 Cs1 B1 136.92(13) 7_444 7_544 ?
O1 Cs1 B1 24.23(9) 9_554 7_544 ?
O1 Cs1 B1 92.19(9) 8_544 7_544 ?
O2 Cs1 B1 75.58(10) 11_557 7_544 ?
O2 Cs1 B1 92.03(11) 10_557 7_544 ?
O2 Cs1 B1 136.18(15) 12_557 7_544 ?
B1 Cs1 B1 115.73(7) 8_554 7_544 ?
B1 Cs1 B1 115.73(7) 9_444 7_544 ?
O2 Ba1 O2 113.98(7) 8_554 9_444 ?
O2 Ba1 O2 113.98(7) 8_554 7_544 ?
O2 Ba1 O2 113.98(7) 9_444 7_544 ?
O2 Ba1 O2 81.98(10) 8_554 11_557 ?
O2 Ba1 O2 140.48(10) 9_444 11_557 ?
O2 Ba1 O2 88.38(11) 7_544 11_557 ?
O2 Ba1 O2 140.48(10) 8_554 10_557 ?
O2 Ba1 O2 88.38(11) 9_444 10_557 ?
O2 Ba1 O2 81.98(10) 7_544 10_557 ?
O2 Ba1 O2 61.76(10) 11_557 10_557 ?
O2 Ba1 O2 88.38(11) 8_554 12_557 ?
O2 Ba1 O2 81.98(10) 9_444 12_557 ?
O2 Ba1 O2 140.48(10) 7_544 12_557 ?
O2 Ba1 O2 61.76(10) 11_557 12_557 ?
O2 Ba1 O2 61.76(10) 10_557 12_557 ?
O2 Ba1 O1 46.30(8) 8_554 7_444 ?
O2 Ba1 O1 69.73(8) 9_444 7_444 ?
O2 Ba1 O1 149.48(12) 7_544 7_444 ?
O2 Ba1 O1 107.62(9) 11_557 7_444 ?
O2 Ba1 O1 128.41(10) 10_557 7_444 ?
O2 Ba1 O1 69.09(8) 12_557 7_444 ?
O2 Ba1 O1 69.73(8) 8_554 9_554 ?
O2 Ba1 O1 149.48(12) 9_444 9_554 ?
O2 Ba1 O1 46.30(8) 7_544 9_554 ?
O2 Ba1 O1 69.09(8) 11_557 9_554 ?
O2 Ba1 O1 107.62(9) 10_557 9_554 ?
O2 Ba1 O1 128.41(10) 12_557 9_554 ?
O1 Ba1 O1 114.67(6) 7_444 9_554 ?
O2 Ba1 O1 149.48(12) 8_554 8_544 ?
O2 Ba1 O1 46.30(8) 9_444 8_544 ?
O2 Ba1 O1 69.73(8) 7_544 8_544 ?
O2 Ba1 O1 128.41(10) 11_557 8_544 ?
O2 Ba1 O1 69.09(8) 10_557 8_544 ?
O2 Ba1 O1 107.62(9) 12_557 8_544 ?
O1 Ba1 O1 114.67(6) 7_444 8_544 ?
O1 Ba1 O1 114.67(6) 9_554 8_544 ?
O2 Ba1 B1 22.44(9) 8_554 8_554 ?
O2 Ba1 B1 93.53(9) 9_444 8_554 ?
O2 Ba1 B1 134.52(11) 7_544 8_554 ?
O2 Ba1 B1 92.24(10) 11_557 8_554 ?
O2 Ba1 B1 136.74(12) 10_557 8_554 ?
O2 Ba1 B1 75.72(9) 12_557 8_554 ?
O1 Ba1 B1 24.20(9) 7_444 8_554 ?
O1 Ba1 B1 92.01(9) 9_554 8_554 ?
O1 Ba1 B1 136.49(11) 8_544 8_554 ?
O2 Ba1 B1 134.52(11) 8_554 9_444 ?
O2 Ba1 B1 22.44(9) 9_444 9_444 ?
O2 Ba1 B1 93.53(9) 7_544 9_444 ?
O2 Ba1 B1 136.74(12) 11_557 9_444 ?
O2 Ba1 B1 75.72(9) 10_557 9_444 ?
O2 Ba1 B1 92.24(10) 12_557 9_444 ?
O1 Ba1 B1 92.01(9) 7_444 9_444 ?
O1 Ba1 B1 136.49(11) 9_554 9_444 ?
O1 Ba1 B1 24.20(9) 8_544 9_444 ?
B1 Ba1 B1 115.49(6) 8_554 9_444 ?
O2 Ba1 B1 93.53(9) 8_554 7_544 ?
O2 Ba1 B1 134.52(11) 9_444 7_544 ?
O2 Ba1 B1 22.44(9) 7_544 7_544 ?
O2 Ba1 B1 75.72(9) 11_557 7_544 ?
O2 Ba1 B1 92.24(10) 10_557 7_544 ?
O2 Ba1 B1 136.74(12) 12_557 7_544 ?
O1 Ba1 B1 136.49(11) 7_444 7_544 ?
O1 Ba1 B1 24.20(9) 9_554 7_544 ?
O1 Ba1 B1 92.01(9) 8_544 7_544 ?
B1 Ba1 B1 115.49(6) 8_554 7_544 ?
B1 Ba1 B1 115.49(6) 9_444 7_544 ?
O2 Y1 O2 180.000(2) 10_557 . ?
O2 Y1 O2 95.11(13) 10_557 3 ?
O2 Y1 O2 84.89(13) . 3 ?
O2 Y1 O2 84.89(13) 10_557 12_557 ?
O2 Y1 O2 95.11(13) . 12_557 ?
O2 Y1 O2 180.000(1) 3 12_557 ?
O2 Y1 O2 84.89(13) 10_557 11_557 ?
O2 Y1 O2 95.11(13) . 11_557 ?
O2 Y1 O2 95.11(13) 3 11_557 ?
O2 Y1 O2 84.89(13) 12_557 11_557 ?
O2 Y1 O2 95.11(13) 10_557 2 ?
O2 Y1 O2 84.89(13) . 2 ?
O2 Y1 O2 84.89(13) 3 2 ?
O2 Y1 O2 95.11(13) 12_557 2 ?
O2 Y1 O2 180.000(1) 11_557 2 ?
O2 Y1 Ba1 51.20(9) 10_557 . ?
O2 Y1 Ba1 128.80(9) . . ?
O2 Y1 Ba1 128.80(9) 3 . ?
O2 Y1 Ba1 51.20(9) 12_557 . ?
O2 Y1 Ba1 51.20(9) 11_557 . ?
O2 Y1 Ba1 128.80(9) 2 . ?
O2 Y1 Ba1 128.80(9) 10_557 10_557 ?
O2 Y1 Ba1 51.20(9) . 10_557 ?
O2 Y1 Ba1 51.20(9) 3 10_557 ?
O2 Y1 Ba1 128.80(9) 12_557 10_557 ?
O2 Y1 Ba1 128.80(9) 11_557 10_557 ?
O2 Y1 Ba1 51.20(9) 2 10_557 ?
Ba1 Y1 Ba1 180.0 . 10_557 ?
O2 Y1 Cs1 128.80(9) 10_557 10_557 ?
O2 Y1 Cs1 51.20(9) . 10_557 ?
O2 Y1 Cs1 51.20(9) 3 10_557 ?
O2 Y1 Cs1 128.80(9) 12_557 10_557 ?
O2 Y1 Cs1 128.80(9) 11_557 10_557 ?
O2 Y1 Cs1 51.20(9) 2 10_557 ?
Ba1 Y1 Cs1 180.000(1) . 10_557 ?
Ba1 Y1 Cs1 0.0 10_557 10_557 ?
O2 Y1 Cs1 51.20(9) 10_557 . ?
O2 Y1 Cs1 128.80(9) . . ?
O2 Y1 Cs1 128.80(9) 3 . ?
O2 Y1 Cs1 51.20(9) 12_557 . ?
O2 Y1 Cs1 51.20(9) 11_557 . ?
O2 Y1 Cs1 128.80(9) 2 . ?
Ba1 Y1 Cs1 0.0 . . ?
Ba1 Y1 Cs1 180.000(1) 10_557 . ?
Cs1 Y1 Cs1 180.0 10_557 . ?
O2 Y1 Cs1 109.31(8) 10_557 4 ?
O2 Y1 Cs1 70.69(8) . 4 ?
O2 Y1 Cs1 30.37(8) 3 4 ?
O2 Y1 Cs1 149.63(8) 12_557 4 ?
O2 Y1 Cs1 70.37(9) 11_557 4 ?
O2 Y1 Cs1 109.63(9) 2 4 ?
Ba1 Y1 Cs1 117.14(5) . 4 ?
Ba1 Y1 Cs1 62.86(5) 10_557 4 ?
Cs1 Y1 Cs1 62.86(5) 10_557 4 ?
Cs1 Y1 Cs1 117.14(5) . 4 ?
O2 Y1 Cs1 70.69(8) 10_557 16_446 ?
O2 Y1 Cs1 109.31(8) . 16_446 ?
O2 Y1 Cs1 149.63(8) 3 16_446 ?
O2 Y1 Cs1 30.37(8) 12_557 16_446 ?
O2 Y1 Cs1 109.63(9) 11_557 16_446 ?
O2 Y1 Cs1 70.37(9) 2 16_446 ?
Ba1 Y1 Cs1 62.86(5) . 16_446 ?
Ba1 Y1 Cs1 117.14(5) 10_557 16_446 ?
Cs1 Y1 Cs1 117.14(5) 10_557 16_446 ?
Cs1 Y1 Cs1 62.86(5) . 16_446 ?
Cs1 Y1 Cs1 180.0 4 16_446 ?
O2 B1 O1 122.5(4) . . ?
O2 B1 O1 121.0(4) . 3_565 ?
O1 B1 O1 116.5(3) . 3_565 ?
O2 B1 Cs1 60.8(2) . 4_455 ?
O1 B1 Cs1 166.5(3) . 4_455 ?
O1 B1 Cs1 61.48(19) 3_565 4_455 ?
O2 B1 Ba1 60.9(2) . 4_455 ?
O1 B1 Ba1 166.1(3) . 4_455 ?
O1 B1 Ba1 61.51(19) 3_565 4_455 ?
Cs1 B1 Ba1 0.35(11) 4_455 4_455 ?
O2 B1 Cs1 46.8(2) . 10_557 ?
O1 B1 Cs1 94.8(2) . 10_557 ?
O1 B1 Cs1 128.4(3) 3_565 10_557 ?
Cs1 B1 Cs1 78.57(10) 4_455 10_557 ?
Ba1 B1 Cs1 78.35(10) 4_455 10_557 ?
O2 B1 Cs1 110.9(3) . 16_556 ?
O1 B1 Cs1 80.0(2) . 16_556 ?
O1 B1 Cs1 80.0(2) 3_565 16_556 ?
Cs1 B1 Cs1 111.73(13) 4_455 16_556 ?
Ba1 B1 Cs1 112.06(13) 4_455 16_556 ?
Cs1 B1 Cs1 148.80(14) 10_557 16_556 ?
B1 O1 B1 123.5(4) . 2_665 ?
B1 O1 Cs1 140.9(2) . 4 ?
B1 O1 Cs1 94.3(2) 2_665 4 ?
B1 O1 Ba1 140.8(2) . 4 ?
B1 O1 Ba1 94.3(2) 2_665 4 ?
Cs1 O1 Ba1 0.40(13) 4 4 ?
B1 O2 Y1 124.9(3) . . ?
B1 O2 Cs1 96.7(2) . 4_455 ?
Y1 O2 Cs1 126.95(13) . 4_455 ?
B1 O2 Ba1 96.7(2) . 4_455 ?
Y1 O2 Ba1 127.20(12) . 4_455 ?
Cs1 O2 Ba1 0.40(13) 4_455 4_455 ?
B1 O2 Ba1 114.9(3) . 10_557 ?
Y1 O2 Ba1 92.46(10) . 10_557 ?
Cs1 O2 Ba1 98.37(13) 4_455 10_557 ?
Ba1 O2 Ba1 98.02(10) 4_455 10_557 ?
B1 O2 Cs1 114.8(3) . 10_557 ?
Y1 O2 Cs1 92.70(11) . 10_557 ?
Cs1 O2 Cs1 98.22(10) 4_455 10_557 ?
Ba1 O2 Cs1 97.87(12) 4_455 10_557 ?
Ba1 O2 Cs1 0.24(8) 10_557 10_557 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.106
