# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015


data_Cs8Na16Si136
# 1. SUBMISSION DETAILS

_publ_contact_author_name            George S. Nolas
_publ_contact_author_address         
; Department of Physics
  University of South Florida
  Tampa, FL 33620, USA
;
_publ_contact_author_email           gnolas@usf.edu
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              CrystEngComm
_publ_requested_coeditor_name        ?
_publ_requested_category             ?  

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 'Yongkwan Dong'  
; Department of Physics
  University of South Florida
  Tampa, FL 33620
  USA
;
 'George S. Nolas'  
; Department of Physics
  University of South Florida
  Tampa, FL 33620
  USA
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Cs8 Na16 Si136'
_chemical_formula_weight          5251.36

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Na'  'Na'   0.1353   0.1239
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.2541   0.3302
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cs'  'Cs'  -0.7457   7.9052
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            cubic
_symmetry_space_group_name_H-M    Fd-3m
_symmetry_Int_Tables_number       227
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x+1/4, z+1/4'
 '-x+1/4, -y+1/4, z'
 'y+1/4, -x, z+1/4'
 'x+1/4, -z, y+1/4'
 'x, -y+1/4, -z+1/4'
 'x+1/4, z+1/4, -y'
 'z+1/4, y+1/4, -x'
 '-x+1/4, y, -z+1/4'
 '-z, y+1/4, x+1/4'
 'z, x, y'
 'y, z, x'
 '-y+1/4, -z+1/4, x'
 'z, -x+1/4, -y+1/4'
 '-y+1/4, z, -x+1/4'
 '-z+1/4, -x+1/4, y'
 '-z+1/4, x, -y+1/4'
 'y, -z+1/4, -x+1/4'
 'y+1/4, x+1/4, -z'
 '-y, -x, -z'
 '-x, z+1/4, y+1/4'
 '-x, -z, -y'
 'z+1/4, -y, x+1/4'
 '-z, -y, -x'
 'x, y+1/2, z+1/2'
 '-y, x+3/4, z+3/4'
 '-x+1/4, -y+3/4, z+1/2'
 'y+1/4, -x+1/2, z+3/4'
 'x+1/4, -z+1/2, y+3/4'
 'x, -y+3/4, -z+3/4'
 'x+1/4, z+3/4, -y+1/2'
 'z+1/4, y+3/4, -x+1/2'
 '-x+1/4, y+1/2, -z+3/4'
 '-z, y+3/4, x+3/4'
 'z, x+1/2, y+1/2'
 'y, z+1/2, x+1/2'
 '-y+1/4, -z+3/4, x+1/2'
 'z, -x+3/4, -y+3/4'
 '-y+1/4, z+1/2, -x+3/4'
 '-z+1/4, -x+3/4, y+1/2'
 '-z+1/4, x+1/2, -y+3/4'
 'y, -z+3/4, -x+3/4'
 'y+1/4, x+3/4, -z+1/2'
 '-y, -x+1/2, -z+1/2'
 '-x, z+3/4, y+3/4'
 '-x, -z+1/2, -y+1/2'
 'z+1/4, -y+1/2, x+3/4'
 '-z, -y+1/2, -x+1/2'
 'x+1/2, y, z+1/2'
 '-y+1/2, x+1/4, z+3/4'
 '-x+3/4, -y+1/4, z+1/2'
 'y+3/4, -x, z+3/4'
 'x+3/4, -z, y+3/4'
 'x+1/2, -y+1/4, -z+3/4'
 'x+3/4, z+1/4, -y+1/2'
 'z+3/4, y+1/4, -x+1/2'
 '-x+3/4, y, -z+3/4'
 '-z+1/2, y+1/4, x+3/4'
 'z+1/2, x, y+1/2'
 'y+1/2, z, x+1/2'
 '-y+3/4, -z+1/4, x+1/2'
 'z+1/2, -x+1/4, -y+3/4'
 '-y+3/4, z, -x+3/4'
 '-z+3/4, -x+1/4, y+1/2'
 '-z+3/4, x, -y+3/4'
 'y+1/2, -z+1/4, -x+3/4'
 'y+3/4, x+1/4, -z+1/2'
 '-y+1/2, -x, -z+1/2'
 '-x+1/2, z+1/4, y+3/4'
 '-x+1/2, -z, -y+1/2'
 'z+3/4, -y, x+3/4'
 '-z+1/2, -y, -x+1/2'
 'x+1/2, y+1/2, z'
 '-y+1/2, x+3/4, z+1/4'
 '-x+3/4, -y+3/4, z'
 'y+3/4, -x+1/2, z+1/4'
 'x+3/4, -z+1/2, y+1/4'
 'x+1/2, -y+3/4, -z+1/4'
 'x+3/4, z+3/4, -y'
 'z+3/4, y+3/4, -x'
 '-x+3/4, y+1/2, -z+1/4'
 '-z+1/2, y+3/4, x+1/4'
 'z+1/2, x+1/2, y'
 'y+1/2, z+1/2, x'
 '-y+3/4, -z+3/4, x'
 'z+1/2, -x+3/4, -y+1/4'
 '-y+3/4, z+1/2, -x+1/4'
 '-z+3/4, -x+3/4, y'
 '-z+3/4, x+1/2, -y+1/4'
 'y+1/2, -z+3/4, -x+1/4'
 'y+3/4, x+3/4, -z'
 '-y+1/2, -x+1/2, -z'
 '-x+1/2, z+3/4, y+1/4'
 '-x+1/2, -z+1/2, -y'
 'z+3/4, -y+1/2, x+1/4'
 '-z+1/2, -y+1/2, -x'
 '-x, -y, -z'
 'y, -x-1/4, -z-1/4'
 'x-1/4, y-1/4, -z'
 '-y-1/4, x, -z-1/4'
 '-x-1/4, z, -y-1/4'
 '-x, y-1/4, z-1/4'
 '-x-1/4, -z-1/4, y'
 '-z-1/4, -y-1/4, x'
 'x-1/4, -y, z-1/4'
 'z, -y-1/4, -x-1/4'
 '-z, -x, -y'
 '-y, -z, -x'
 'y-1/4, z-1/4, -x'
 '-z, x-1/4, y-1/4'
 'y-1/4, -z, x-1/4'
 'z-1/4, x-1/4, -y'
 'z-1/4, -x, y-1/4'
 '-y, z-1/4, x-1/4'
 '-y-1/4, -x-1/4, z'
 'y, x, z'
 'x, -z-1/4, -y-1/4'
 'x, z, y'
 '-z-1/4, y, -x-1/4'
 'z, y, x'
 '-x, -y+1/2, -z+1/2'
 'y, -x+1/4, -z+1/4'
 'x-1/4, y+1/4, -z+1/2'
 '-y-1/4, x+1/2, -z+1/4'
 '-x-1/4, z+1/2, -y+1/4'
 '-x, y+1/4, z+1/4'
 '-x-1/4, -z+1/4, y+1/2'
 '-z-1/4, -y+1/4, x+1/2'
 'x-1/4, -y+1/2, z+1/4'
 'z, -y+1/4, -x+1/4'
 '-z, -x+1/2, -y+1/2'
 '-y, -z+1/2, -x+1/2'
 'y-1/4, z+1/4, -x+1/2'
 '-z, x+1/4, y+1/4'
 'y-1/4, -z+1/2, x+1/4'
 'z-1/4, x+1/4, -y+1/2'
 'z-1/4, -x+1/2, y+1/4'
 '-y, z+1/4, x+1/4'
 '-y-1/4, -x+1/4, z+1/2'
 'y, x+1/2, z+1/2'
 'x, -z+1/4, -y+1/4'
 'x, z+1/2, y+1/2'
 '-z-1/4, y+1/2, -x+1/4'
 'z, y+1/2, x+1/2'
 '-x+1/2, -y, -z+1/2'
 'y+1/2, -x-1/4, -z+1/4'
 'x+1/4, y-1/4, -z+1/2'
 '-y+1/4, x, -z+1/4'
 '-x+1/4, z, -y+1/4'
 '-x+1/2, y-1/4, z+1/4'
 '-x+1/4, -z-1/4, y+1/2'
 '-z+1/4, -y-1/4, x+1/2'
 'x+1/4, -y, z+1/4'
 'z+1/2, -y-1/4, -x+1/4'
 '-z+1/2, -x, -y+1/2'
 '-y+1/2, -z, -x+1/2'
 'y+1/4, z-1/4, -x+1/2'
 '-z+1/2, x-1/4, y+1/4'
 'y+1/4, -z, x+1/4'
 'z+1/4, x-1/4, -y+1/2'
 'z+1/4, -x, y+1/4'
 '-y+1/2, z-1/4, x+1/4'
 '-y+1/4, -x-1/4, z+1/2'
 'y+1/2, x, z+1/2'
 'x+1/2, -z-1/4, -y+1/4'
 'x+1/2, z, y+1/2'
 '-z+1/4, y, -x+1/4'
 'z+1/2, y, x+1/2'
 '-x+1/2, -y+1/2, -z'
 'y+1/2, -x+1/4, -z-1/4'
 'x+1/4, y+1/4, -z'
 '-y+1/4, x+1/2, -z-1/4'
 '-x+1/4, z+1/2, -y-1/4'
 '-x+1/2, y+1/4, z-1/4'
 '-x+1/4, -z+1/4, y'
 '-z+1/4, -y+1/4, x'
 'x+1/4, -y+1/2, z-1/4'
 'z+1/2, -y+1/4, -x-1/4'
 '-z+1/2, -x+1/2, -y'
 '-y+1/2, -z+1/2, -x'
 'y+1/4, z+1/4, -x'
 '-z+1/2, x+1/4, y-1/4'
 'y+1/4, -z+1/2, x-1/4'
 'z+1/4, x+1/4, -y'
 'z+1/4, -x+1/2, y-1/4'
 '-y+1/2, z+1/4, x-1/4'
 '-y+1/4, -x+1/4, z'
 'y+1/2, x+1/2, z'
 'x+1/2, -z+1/4, -y-1/4'
 'x+1/2, z+1/2, y'
 '-z+1/4, y+1/2, -x-1/4'
 'z+1/2, y+1/2, x'
 
_cell_length_a                    14.7564(4)
_cell_length_b                    14.7564(4)
_cell_length_c                    14.7564(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3213.23(15)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        'irregular'
_exptl_crystal_colour             'bluish black' 
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.714
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2520
_exptl_absorpt_coefficient_mu     30.566
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2003)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuKα
_diffrn_radiation_source          'INCOATEC Imus micro-focus source'
_diffrn_radiation_monochromator   mirrors
_diffrn_measurement_device_type   'Bruker D8 Venture PHOTON 100 CMOS' 
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             1344
_diffrn_reflns_av_R_equivalents   0.0364
_diffrn_reflns_av_sigmaI/netI     0.0243
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          5.19
_diffrn_reflns_theta_max          66.47
_reflns_number_total              169
_reflns_number_gt                 165
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'APEX II (Bruker, 2003)'
_computing_cell_refinement        'APEX II (Bruker, 2003)'
_computing_data_reduction         'SAINT (Bruker, 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   'WinGX (Farrugia, 1999)'
 
_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)+(0.0093P)²+2.6289P] 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        0.000100(9)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          169
_refine_ls_number_parameters      15
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0185
_refine_ls_R_factor_gt            0.0179
_refine_ls_wR_factor_ref          0.0353
_refine_ls_wR_factor_gt           0.0352
_refine_ls_goodness_of_fit_ref    1.228
_refine_ls_restrained_S_all       1.228
_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
Na1 Na 0.0000 0.0000 0.0000 0.0154(7) Uani 1 12 d S . .
Cs1 Cs 0.3750 0.3750 0.3750 0.0168(2) Uani 1 24 d S . .
Si1 Si 0.06767(3) 0.06767(3) 0.37018(4) 0.0036(2) Uani 1 2 d S . .
Si2 Si 0.21732(5) 0.21732(5) 0.21732(5) 0.0041(3) Uani 1 6 d S . .
Si3 Si 0.1250 0.1250 0.1250 0.0034(5) Uani 1 24 d S . .
 
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
Na1 0.0154(7) 0.0154(7) 0.0154(7) 0.0001(7) 0.0001(7) 0.0001(7)
Cs1 0.0168(2) 0.0168(2) 0.0168(2) 0.000 0.000 0.000
Si1 0.0034(3) 0.0034(3) 0.0041(4) 0.00000(19) 0.00000(19) 0.0004(3)
Si2 0.0041(3) 0.0041(3) 0.0041(3) -0.0004(3) -0.0004(3) -0.0004(3)
Si3 0.0034(5) 0.0034(5) 0.0034(5) 0.000 0.000 0.000
 
_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
Na1 Si3 3.1949 97 ?
Na1 Si3 3.1949 . ?
Na1 Si2 3.2786(5) 148 ?
Na1 Si2 3.2786(5) 52_454 ?
Na1 Si2 3.2786(5) 122 ?
Na1 Si2 3.2786(5) 26_544 ?
Na1 Si2 3.2786(5) 99 ?
Na1 Si2 3.2786(5) 3 ?
Na1 Si1 3.3736(4) 114 ?
Na1 Si1 3.3736(4) 113 ?
Na1 Si1 3.3736(4) 122 ?
Na1 Si1 3.3736(4) 17 ?
Cs1 Si1 3.9460(7) 156_565 ?
Cs1 Si1 3.9460(7) 131_655 ?
Cs1 Si1 3.9460(7) 169_556 ?
Cs1 Si1 3.9460(7) 10_655 ?
Cs1 Si1 3.9460(7) 5_565 ?
Cs1 Si1 3.9460(7) 171_556 ?
Cs1 Si1 3.9460(7) 162 ?
Cs1 Si1 3.9460(7) 137 ?
Cs1 Si1 3.9460(7) 28_554 ?
Cs1 Si1 3.9460(7) 50_554 ?
Cs1 Si1 3.9460(7) 56_455 ?
Cs1 Si1 3.9460(7) 31_545 ?
Si1 Si2 2.3709(7) 3 ?
Si1 Si1 2.3813(7) 132 ?
Si1 Si1 2.3813(7) 155 ?
Si1 Si1 2.3928(14) 3 ?
Si1 Na1 3.3736(4) 2 ?
Si1 Na1 3.3736(4) 4 ?
Si1 Cs1 3.9460(7) 169_556 ?
Si1 Cs1 4.0214(7) 73_445 ?
Si2 Si3 2.3596(12) . ?
Si2 Si1 2.3709(7) 130 ?
Si2 Si1 2.3709(7) 149 ?
Si2 Si1 2.3709(7) 3 ?
Si2 Na1 3.2786(5) 2 ?
Si2 Na1 3.2786(5) 4 ?
Si2 Na1 3.2786(5) 3 ?
Si3 Si2 2.3596(12) 148 ?
Si3 Si2 2.3596(12) 3 ?
Si3 Si2 2.3596(12) 122 ?
Si3 Na1 3.1949 4 ?
Si3 Na1 3.1949 3 ?
Si3 Na1 3.1949 2 ?
 
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
Si3 Na1 Si3 180.0 97 . ?
Si3 Na1 Si2 137.271(19) 97 148 ?
Si3 Na1 Si2 42.729(19) . 148 ?
Si3 Na1 Si2 42.729(19) 97 52_454 ?
Si3 Na1 Si2 137.271(19) . 52_454 ?
Si2 Na1 Si2 180.000(19) 148 52_454 ?
Si3 Na1 Si2 137.271(19) 97 122 ?
Si3 Na1 Si2 42.729(19) . 122 ?
Si2 Na1 Si2 71.98(3) 148 122 ?
Si2 Na1 Si2 108.02(3) 52_454 122 ?
Si3 Na1 Si2 42.729(19) 97 26_544 ?
Si3 Na1 Si2 137.271(19) . 26_544 ?
Si2 Na1 Si2 108.02(3) 148 26_544 ?
Si2 Na1 Si2 71.98(3) 52_454 26_544 ?
Si2 Na1 Si2 180.000(19) 122 26_544 ?
Si3 Na1 Si2 42.729(19) 97 99 ?
Si3 Na1 Si2 137.271(19) . 99 ?
Si2 Na1 Si2 108.02(3) 148 99 ?
Si2 Na1 Si2 71.98(3) 52_454 99 ?
Si2 Na1 Si2 108.02(3) 122 99 ?
Si2 Na1 Si2 71.98(3) 26_544 99 ?
Si3 Na1 Si2 137.271(19) 97 3 ?
Si3 Na1 Si2 42.729(19) . 3 ?
Si2 Na1 Si2 71.98(3) 148 3 ?
Si2 Na1 Si2 108.02(3) 52_454 3 ?
Si2 Na1 Si2 71.98(3) 122 3 ?
Si2 Na1 Si2 108.02(3) 26_544 3 ?
Si2 Na1 Si2 180.000(5) 99 3 ?
Si3 Na1 Si1 70.862(9) 97 114 ?
Si3 Na1 Si1 109.138(9) . 114 ?
Si2 Na1 Si1 69.31(2) 148 114 ?
Si2 Na1 Si1 110.69(2) 52_454 114 ?
Si2 Na1 Si1 109.239(10) 122 114 ?
Si2 Na1 Si1 70.761(10) 26_544 114 ?
Si2 Na1 Si1 41.730(14) 99 114 ?
Si2 Na1 Si1 138.270(14) 3 114 ?
Si3 Na1 Si1 70.862(9) 97 113 ?
Si3 Na1 Si1 109.138(9) . 113 ?
Si2 Na1 Si1 109.239(10) 148 113 ?
Si2 Na1 Si1 70.761(10) 52_454 113 ?
Si2 Na1 Si1 69.31(2) 122 113 ?
Si2 Na1 Si1 110.69(2) 26_544 113 ?
Si2 Na1 Si1 41.730(14) 99 113 ?
Si2 Na1 Si1 138.270(14) 3 113 ?
Si1 Na1 Si1 71.04(2) 114 113 ?
Si3 Na1 Si1 109.138(9) 97 122 ?
Si3 Na1 Si1 70.862(9) . 122 ?
Si2 Na1 Si1 41.730(14) 148 122 ?
Si2 Na1 Si1 138.270(14) 52_454 122 ?
Si2 Na1 Si1 70.761(10) 122 122 ?
Si2 Na1 Si1 109.239(10) 26_544 122 ?
Si2 Na1 Si1 69.31(2) 99 122 ?
Si2 Na1 Si1 110.69(2) 3 122 ?
Si1 Na1 Si1 41.334(18) 114 122 ?
Si1 Na1 Si1 70.197(9) 113 122 ?
Si3 Na1 Si1 109.138(9) 97 17 ?
Si3 Na1 Si1 70.862(9) . 17 ?
Si2 Na1 Si1 70.761(10) 148 17 ?
Si2 Na1 Si1 109.239(10) 52_454 17 ?
Si2 Na1 Si1 110.69(2) 122 17 ?
Si2 Na1 Si1 69.31(2) 26_544 17 ?
Si2 Na1 Si1 138.270(14) 99 17 ?
Si2 Na1 Si1 41.730(14) 3 17 ?
Si1 Na1 Si1 108.96(2) 114 17 ?
Si1 Na1 Si1 180.00(2) 113 17 ?
Si1 Na1 Si1 109.803(9) 122 17 ?
Si1 Cs1 Si1 62.963(17) 156_565 131_655 ?
Si1 Cs1 Si1 62.963(17) 156_565 169_556 ?
Si1 Cs1 Si1 62.963(17) 131_655 169_556 ?
Si1 Cs1 Si1 92.634(3) 156_565 10_655 ?
Si1 Cs1 Si1 35.30(2) 131_655 10_655 ?
Si1 Cs1 Si1 92.634(3) 169_556 10_655 ?
Si1 Cs1 Si1 35.30(2) 156_565 5_565 ?
Si1 Cs1 Si1 92.635(3) 131_655 5_565 ?
Si1 Cs1 Si1 92.634(3) 169_556 5_565 ?
Si1 Cs1 Si1 111.262(10) 10_655 5_565 ?
Si1 Cs1 Si1 92.634(3) 156_565 171_556 ?
Si1 Cs1 Si1 92.634(3) 131_655 171_556 ?
Si1 Cs1 Si1 35.30(2) 169_556 171_556 ?
Si1 Cs1 Si1 111.262(10) 10_655 171_556 ?
Si1 Cs1 Si1 111.262(10) 5_565 171_556 ?
Si1 Cs1 Si1 155.240(14) 156_565 162 ?
Si1 Cs1 Si1 92.635(3) 131_655 162 ?
Si1 Cs1 Si1 111.262(10) 169_556 162 ?
Si1 Cs1 Si1 62.963(17) 10_655 162 ?
Si1 Cs1 Si1 155.240(14) 5_565 162 ?
Si1 Cs1 Si1 92.634(3) 171_556 162 ?
Si1 Cs1 Si1 92.635(3) 156_565 137 ?
Si1 Cs1 Si1 155.240(14) 131_655 137 ?
Si1 Cs1 Si1 111.262(10) 169_556 137 ?
Si1 Cs1 Si1 155.240(14) 10_655 137 ?
Si1 Cs1 Si1 62.963(17) 5_565 137 ?
Si1 Cs1 Si1 92.634(3) 171_556 137 ?
Si1 Cs1 Si1 111.262(10) 162 137 ?
Si1 Cs1 Si1 92.635(3) 156_565 28_554 ?
Si1 Cs1 Si1 111.262(10) 131_655 28_554 ?
Si1 Cs1 Si1 155.240(14) 169_556 28_554 ?
Si1 Cs1 Si1 92.635(3) 10_655 28_554 ?
Si1 Cs1 Si1 62.963(17) 5_565 28_554 ?
Si1 Cs1 Si1 155.240(14) 171_556 28_554 ?
Si1 Cs1 Si1 92.634(3) 162 28_554 ?
Si1 Cs1 Si1 62.963(17) 137 28_554 ?
Si1 Cs1 Si1 111.262(10) 156_565 50_554 ?
Si1 Cs1 Si1 92.635(3) 131_655 50_554 ?
Si1 Cs1 Si1 155.240(14) 169_556 50_554 ?
Si1 Cs1 Si1 62.963(17) 10_655 50_554 ?
Si1 Cs1 Si1 92.635(3) 5_565 50_554 ?
Si1 Cs1 Si1 155.240(14) 171_556 50_554 ?
Si1 Cs1 Si1 62.963(17) 162 50_554 ?
Si1 Cs1 Si1 92.634(3) 137 50_554 ?
Si1 Cs1 Si1 35.30(2) 28_554 50_554 ?
Si1 Cs1 Si1 111.262(10) 156_565 56_455 ?
Si1 Cs1 Si1 155.240(14) 131_655 56_455 ?
Si1 Cs1 Si1 92.635(3) 169_556 56_455 ?
Si1 Cs1 Si1 155.240(14) 10_655 56_455 ?
Si1 Cs1 Si1 92.635(3) 5_565 56_455 ?
Si1 Cs1 Si1 62.963(17) 171_556 56_455 ?
Si1 Cs1 Si1 92.634(3) 162 56_455 ?
Si1 Cs1 Si1 35.30(2) 137 56_455 ?
Si1 Cs1 Si1 92.634(3) 28_554 56_455 ?
Si1 Cs1 Si1 111.262(10) 50_554 56_455 ?
Si1 Cs1 Si1 155.240(14) 156_565 31_545 ?
Si1 Cs1 Si1 111.262(10) 131_655 31_545 ?
Si1 Cs1 Si1 92.635(3) 169_556 31_545 ?
Si1 Cs1 Si1 92.635(3) 10_655 31_545 ?
Si1 Cs1 Si1 155.240(14) 5_565 31_545 ?
Si1 Cs1 Si1 62.963(17) 171_556 31_545 ?
Si1 Cs1 Si1 35.30(2) 162 31_545 ?
Si1 Cs1 Si1 92.634(3) 137 31_545 ?
Si1 Cs1 Si1 111.262(10) 28_554 31_545 ?
Si1 Cs1 Si1 92.634(3) 50_554 31_545 ?
Si1 Cs1 Si1 62.963(17) 56_455 31_545 ?
Si2 Si1 Si1 105.52(4) 3 132 ?
Si2 Si1 Si1 105.52(4) 3 155 ?
Si1 Si1 Si1 119.845(5) 132 155 ?
Si2 Si1 Si1 107.94(3) 3 3 ?
Si1 Si1 Si1 108.71(3) 132 3 ?
Si1 Si1 Si1 108.71(3) 155 3 ?
Si2 Si1 Na1 66.989(19) 3 2 ?
Si1 Si1 Na1 69.333(9) 132 2 ?
Si1 Si1 Na1 170.165(16) 155 2 ?
Si1 Si1 Na1 69.229(11) 3 2 ?
Si2 Si1 Na1 66.989(19) 3 4 ?
Si1 Si1 Na1 170.165(16) 132 4 ?
Si1 Si1 Na1 69.333(9) 155 4 ?
Si1 Si1 Na1 69.229(11) 3 4 ?
Na1 Si1 Na1 101.290(18) 2 4 ?
Si2 Si1 Cs1 179.71(4) 3 169_556 ?
Si1 Si1 Cs1 74.35(3) 132 169_556 ?
Si1 Si1 Cs1 74.35(3) 155 169_556 ?
Si1 Si1 Cs1 72.350(10) 3 169_556 ?
Na1 Si1 Cs1 113.167(13) 2 169_556 ?
Na1 Si1 Cs1 113.167(13) 4 169_556 ?
Si2 Si1 Cs1 73.08(3) 3 73_445 ?
Si1 Si1 Cs1 70.89(3) 132 73_445 ?
Si1 Si1 Cs1 70.89(3) 155 73_445 ?
Si1 Si1 Cs1 178.987(9) 3 73_445 ?
Na1 Si1 Cs1 111.339(13) 2 73_445 ?
Na1 Si1 Cs1 111.339(13) 4 73_445 ?
Cs1 Si1 Cs1 106.637(16) 169_556 73_445 ?
Si3 Si2 Si1 107.33(3) . 130 ?
Si3 Si2 Si1 107.33(3) . 149 ?
Si1 Si2 Si1 111.53(3) 130 149 ?
Si3 Si2 Si1 107.33(3) . 3 ?
Si1 Si2 Si1 111.53(3) 130 3 ?
Si1 Si2 Si1 111.53(3) 149 3 ?
Si3 Si2 Na1 66.742(19) . 2 ?
Si1 Si2 Na1 174.07(5) 130 2 ?
Si1 Si2 Na1 71.282(11) 149 2 ?
Si1 Si2 Na1 71.282(11) 3 2 ?
Si3 Si2 Na1 66.742(19) . 4 ?
Si1 Si2 Na1 71.282(11) 130 4 ?
Si1 Si2 Na1 174.07(5) 149 4 ?
Si1 Si2 Na1 71.282(11) 3 4 ?
Na1 Si2 Na1 105.43(2) 2 4 ?
Si3 Si2 Na1 66.742(19) . 3 ?
Si1 Si2 Na1 71.282(11) 130 3 ?
Si1 Si2 Na1 71.282(11) 149 3 ?
Si1 Si2 Na1 174.07(5) 3 3 ?
Na1 Si2 Na1 105.43(2) 2 3 ?
Na1 Si2 Na1 105.43(2) 4 3 ?
Si3 Si2 Cs1 180.00(6) . . ?
Si1 Si2 Cs1 72.67(3) 130 . ?
Si1 Si2 Cs1 72.67(3) 149 . ?
Si1 Si2 Cs1 72.67(3) 3 . ?
Na1 Si2 Cs1 113.258(19) 2 . ?
Na1 Si2 Cs1 113.258(19) 4 . ?
Na1 Si2 Cs1 113.258(19) 3 . ?
Si2 Si3 Si2 109.5 . 148 ?
Si2 Si3 Si2 109.5 . 3 ?
Si2 Si3 Si2 109.5 148 3 ?
Si2 Si3 Si2 109.5 . 122 ?
Si2 Si3 Si2 109.5 148 122 ?
Si2 Si3 Si2 109.5 3 122 ?
Si2 Si3 Na1 180.000(14) . . ?
Si2 Si3 Na1 70.5 148 . ?
Si2 Si3 Na1 70.5 3 . ?
Si2 Si3 Na1 70.5 122 . ?
Si2 Si3 Na1 70.5 . 4 ?
Si2 Si3 Na1 180.00(4) 148 4 ?
Si2 Si3 Na1 70.5 3 4 ?
Si2 Si3 Na1 70.5 122 4 ?
Na1 Si3 Na1 109.5 . 4 ?
Si2 Si3 Na1 70.5 . 3 ?
Si2 Si3 Na1 70.5 148 3 ?
Si2 Si3 Na1 180.00(4) 3 3 ?
Si2 Si3 Na1 70.5 122 3 ?
Na1 Si3 Na1 109.5 . 3 ?
Na1 Si3 Na1 109.5 4 3 ?
Si2 Si3 Na1 70.5 . 2 ?
Si2 Si3 Na1 70.5 148 2 ?
Si2 Si3 Na1 70.5 3 2 ?
Si2 Si3 Na1 180.00(4) 122 2 ?
Na1 Si3 Na1 109.5 . 2 ?
Na1 Si3 Na1 109.5 4 2 ?
Na1 Si3 Na1 109.5 3 2 ?
 
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              66.47
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.328
_refine_diff_density_min   -0.300
_refine_diff_density_rms    0.080

#===END
