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

 
data_K5.78Na16Si136
 # 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
 'K5.8 Na16 Si136'
_chemical_formula_weight          4414.32
 
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'
 'K'  'K'   0.3868   1.0657
 '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'
 
_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'
 '-x+3/4, -y+1/4, z+1/2'
 '-x+1/4, y+1/2, -z+3/4'
 'x+1/2, -y+3/4, -z+1/4'
 'z, x, y'
 'z+1/2, -x+3/4, -y+1/4'
 '-z+3/4, -x+1/4, y+1/2'
 '-z+1/4, x+1/2, -y+3/4'
 'y, z, x'
 '-y+1/4, z+1/2, -x+3/4'
 'y+1/2, -z+3/4, -x+1/4'
 '-y+3/4, -z+1/4, x+1/2'
 'y+3/4, x+1/4, -z+1/2'
 '-y, -x, -z'
 'y+1/4, -x+1/2, z+3/4'
 '-y+1/2, x+3/4, z+1/4'
 'x+3/4, z+1/4, -y+1/2'
 '-x+1/2, z+3/4, y+1/4'
 '-x, -z, -y'
 'x+1/4, -z+1/2, y+3/4'
 'z+3/4, y+1/4, -x+1/2'
 'z+1/4, -y+1/2, x+3/4'
 '-z+1/2, y+3/4, x+1/4'
 '-z, -y, -x'
 'x, y+1/2, z+1/2'
 '-x+3/4, -y+3/4, z+1'
 '-x+1/4, y+1, -z+5/4'
 'x+1/2, -y+5/4, -z+3/4'
 'z, x+1/2, y+1/2'
 'z+1/2, -x+5/4, -y+3/4'
 '-z+3/4, -x+3/4, y+1'
 '-z+1/4, x+1, -y+5/4'
 'y, z+1/2, x+1/2'
 '-y+1/4, z+1, -x+5/4'
 'y+1/2, -z+5/4, -x+3/4'
 '-y+3/4, -z+3/4, x+1'
 'y+3/4, x+3/4, -z+1'
 '-y, -x+1/2, -z+1/2'
 'y+1/4, -x+1, z+5/4'
 '-y+1/2, x+5/4, z+3/4'
 'x+3/4, z+3/4, -y+1'
 '-x+1/2, z+5/4, y+3/4'
 '-x, -z+1/2, -y+1/2'
 'x+1/4, -z+1, y+5/4'
 'z+3/4, y+3/4, -x+1'
 'z+1/4, -y+1, x+5/4'
 '-z+1/2, y+5/4, x+3/4'
 '-z, -y+1/2, -x+1/2'
 'x+1/2, y, z+1/2'
 '-x+5/4, -y+1/4, z+1'
 '-x+3/4, y+1/2, -z+5/4'
 'x+1, -y+3/4, -z+3/4'
 'z+1/2, x, y+1/2'
 'z+1, -x+3/4, -y+3/4'
 '-z+5/4, -x+1/4, y+1'
 '-z+3/4, x+1/2, -y+5/4'
 'y+1/2, z, x+1/2'
 '-y+3/4, z+1/2, -x+5/4'
 'y+1, -z+3/4, -x+3/4'
 '-y+5/4, -z+1/4, x+1'
 'y+5/4, x+1/4, -z+1'
 '-y+1/2, -x, -z+1/2'
 'y+3/4, -x+1/2, z+5/4'
 '-y+1, x+3/4, z+3/4'
 'x+5/4, z+1/4, -y+1'
 '-x+1, z+3/4, y+3/4'
 '-x+1/2, -z, -y+1/2'
 'x+3/4, -z+1/2, y+5/4'
 'z+5/4, y+1/4, -x+1'
 'z+3/4, -y+1/2, x+5/4'
 '-z+1, y+3/4, x+3/4'
 '-z+1/2, -y, -x+1/2'
 'x+1/2, y+1/2, z'
 '-x+5/4, -y+3/4, z+1/2'
 '-x+3/4, y+1, -z+3/4'
 'x+1, -y+5/4, -z+1/4'
 'z+1/2, x+1/2, y'
 'z+1, -x+5/4, -y+1/4'
 '-z+5/4, -x+3/4, y+1/2'
 '-z+3/4, x+1, -y+3/4'
 'y+1/2, z+1/2, x'
 '-y+3/4, z+1, -x+3/4'
 'y+1, -z+5/4, -x+1/4'
 '-y+5/4, -z+3/4, x+1/2'
 'y+5/4, x+3/4, -z+1/2'
 '-y+1/2, -x+1/2, -z'
 'y+3/4, -x+1, z+3/4'
 '-y+1, x+5/4, z+1/4'
 'x+5/4, z+3/4, -y+1/2'
 '-x+1, z+5/4, y+1/4'
 '-x+1/2, -z+1/2, -y'
 'x+3/4, -z+1, y+3/4'
 'z+5/4, y+3/4, -x+1/2'
 'z+3/4, -y+1, x+3/4'
 '-z+1, y+5/4, x+1/4'
 '-z+1/2, -y+1/2, -x'
 '-x, -y, -z'
 'x-3/4, y-1/4, -z-1/2'
 'x-1/4, -y-1/2, z-3/4'
 '-x-1/2, y-3/4, z-1/4'
 '-z, -x, -y'
 '-z-1/2, x-3/4, y-1/4'
 'z-3/4, x-1/4, -y-1/2'
 'z-1/4, -x-1/2, y-3/4'
 '-y, -z, -x'
 'y-1/4, -z-1/2, x-3/4'
 '-y-1/2, z-3/4, x-1/4'
 'y-3/4, z-1/4, -x-1/2'
 '-y-3/4, -x-1/4, z-1/2'
 'y, x, z'
 '-y-1/4, x-1/2, -z-3/4'
 'y-1/2, -x-3/4, -z-1/4'
 '-x-3/4, -z-1/4, y-1/2'
 'x-1/2, -z-3/4, -y-1/4'
 'x, z, y'
 '-x-1/4, z-1/2, -y-3/4'
 '-z-3/4, -y-1/4, x-1/2'
 '-z-1/4, y-1/2, -x-3/4'
 'z-1/2, -y-3/4, -x-1/4'
 'z, y, x'
 '-x, -y+1/2, -z+1/2'
 'x-3/4, y+1/4, -z'
 'x-1/4, -y, z-1/4'
 '-x-1/2, y-1/4, z+1/4'
 '-z, -x+1/2, -y+1/2'
 '-z-1/2, x-1/4, y+1/4'
 'z-3/4, x+1/4, -y'
 'z-1/4, -x, y-1/4'
 '-y, -z+1/2, -x+1/2'
 'y-1/4, -z, x-1/4'
 '-y-1/2, z-1/4, x+1/4'
 'y-3/4, z+1/4, -x'
 '-y-3/4, -x+1/4, z'
 'y, x+1/2, z+1/2'
 '-y-1/4, x, -z-1/4'
 'y-1/2, -x-1/4, -z+1/4'
 '-x-3/4, -z+1/4, y'
 'x-1/2, -z-1/4, -y+1/4'
 'x, z+1/2, y+1/2'
 '-x-1/4, z, -y-1/4'
 '-z-3/4, -y+1/4, x'
 '-z-1/4, y, -x-1/4'
 'z-1/2, -y-1/4, -x+1/4'
 'z, y+1/2, x+1/2'
 '-x+1/2, -y, -z+1/2'
 'x-1/4, y-1/4, -z'
 'x+1/4, -y-1/2, z-1/4'
 '-x, y-3/4, z+1/4'
 '-z+1/2, -x, -y+1/2'
 '-z, x-3/4, y+1/4'
 'z-1/4, x-1/4, -y'
 'z+1/4, -x-1/2, y-1/4'
 '-y+1/2, -z, -x+1/2'
 'y+1/4, -z-1/2, x-1/4'
 '-y, z-3/4, x+1/4'
 'y-1/4, z-1/4, -x'
 '-y-1/4, -x-1/4, z'
 'y+1/2, x, z+1/2'
 '-y+1/4, x-1/2, -z-1/4'
 'y, -x-3/4, -z+1/4'
 '-x-1/4, -z-1/4, y'
 'x, -z-3/4, -y+1/4'
 'x+1/2, z, y+1/2'
 '-x+1/4, z-1/2, -y-1/4'
 '-z-1/4, -y-1/4, x'
 '-z+1/4, y-1/2, -x-1/4'
 'z, -y-3/4, -x+1/4'
 'z+1/2, y, x+1/2'
 '-x+1/2, -y+1/2, -z'
 'x-1/4, y+1/4, -z-1/2'
 'x+1/4, -y, z-3/4'
 '-x, y-1/4, z-1/4'
 '-z+1/2, -x+1/2, -y'
 '-z, x-1/4, y-1/4'
 'z-1/4, x+1/4, -y-1/2'
 'z+1/4, -x, y-3/4'
 '-y+1/2, -z+1/2, -x'
 'y+1/4, -z, x-3/4'
 '-y, z-1/4, x-1/4'
 'y-1/4, z+1/4, -x-1/2'
 '-y-1/4, -x+1/4, z-1/2'
 'y+1/2, x+1/2, z'
 '-y+1/4, x, -z-3/4'
 'y, -x-1/4, -z-1/4'
 '-x-1/4, -z+1/4, y-1/2'
 'x, -z-1/4, -y-1/4'
 'x+1/2, z+1/2, y'
 '-x+1/4, z, -y-3/4'
 '-z-1/4, -y+1/4, x-1/2'
 '-z+1/4, y, -x-3/4'
 'z, -y-1/4, -x-1/4'
 'z+1/2, y+1/2, x'
 
_cell_length_a                    14.7244(4)
_cell_length_b                    14.7244(4)
_cell_length_c                    14.7244(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3192.37(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     2.341
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2232
_exptl_absorpt_coefficient_mu     15.580
_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             9950
_diffrn_reflns_av_R_equivalents   0.0231
_diffrn_reflns_av_sigmaI/netI     0.0049
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          5.20
_diffrn_reflns_theta_max          68.31
_reflns_number_total              173
_reflns_number_gt                 173
_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   'SHELXL97 (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)+(0.0171P)²+8.3869P] 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      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          173
_refine_ls_number_parameters      15
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0137
_refine_ls_R_factor_gt            0.0137
_refine_ls_wR_factor_ref          0.0400
_refine_ls_wR_factor_gt           0.0400
_refine_ls_goodness_of_fit_ref    1.337
_refine_ls_restrained_S_all       1.337
_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 0.0204(5) Uani 1 12 d S . .
K1 K 0.3750 0.3750 0.3750 0.0695(16) Uani 0.723(9) 24 d SP . .
Si1 Si 0.06742(2) 0.06742(2) 0.37115(3) 0.0076(2) Uani 1 2 d S . .
Si2 Si 0.21788(3) 0.21788(3) 0.21788(3) 0.0077(2) Uani 1 6 d S . .
Si3 Si 0.1250 0.1250 0.1250 0.0078(4) 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 0.0204(5) 0.0204(5) 0.0204(5) -0.0018(5) -0.0018(5) -0.0018(5)
K1 0.0695(16) 0.0695(16) 0.0695(16) 0.000 0.000 0.000
Si1 0.0074(2) 0.0074(2) 0.0079(3) 0.00005(12) 0.00005(12) 0.00081(17)
Si2 0.0077(2) 0.0077(2) 0.0077(2) 0.00026(17) 0.00026(17) 0.00026(17)
Si3 0.0078(4) 0.0078(4) 0.0078(4) 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 3.1879 97 ?
Na1 Si3 3.1879 . ?
Na1 Si2 3.2771(3) 172 ?
Na1 Si2 3.2771(3) 76_445 ?
Na1 Si2 3.2771(3) 123 ?
Na1 Si2 3.2771(3) 27_544 ?
Na1 Si2 3.2771(3) 146 ?
Na1 Si2 3.2771(3) 50_454 ?
Na1 Si1 3.3756(3) 123 ?
Na1 Si1 3.3756(3) 128 ?
Na1 Si1 3.3756(3) 172 ?
Na1 Si1 3.3756(3) 179 ?
K1 Si1 3.9254(5) 153_565 ?
K1 Si1 3.9254(5) 169_556 ?
K1 Si1 3.9254(5) 125_655 ?
K1 Si1 3.9254(5) 178_566 ?
K1 Si1 3.9254(5) 122_656 ?
K1 Si1 3.9254(5) 150_665 ?
K1 Si1 3.9254(5) 108_656 ?
K1 Si1 3.9254(5) 175_556 ?
K1 Si1 3.9254(5) 104_566 ?
K1 Si1 3.9254(5) 131_655 ?
K1 Si1 3.9254(5) 147_565 ?
K1 Si1 3.9254(5) 100_665 ?
Si1 Si1 2.3619(5) 129 ?
Si1 Si1 2.3619(5) 149 ?
Si1 Si2 2.3735(5) 50_454 ?
Si1 Si1 2.3979(10) 50_454 ?
Si1 Na1 3.3756(3) 27_544 ?
Si1 Na1 3.3756(3) 76_445 ?
Si1 K1 3.9254(5) 169_556 ?
Si2 Si3 2.3687(8) . ?
Si2 Si1 2.3735(5) 34_544 ?
Si2 Si1 2.3735(5) 78_445 ?
Si2 Si1 2.3735(5) 50_454 ?
Si2 Na1 3.2771(3) 50_454 ?
Si2 Na1 3.2771(3) 76_445 ?
Si2 Na1 3.2771(3) 27_544 ?
Si3 Si2 2.3687(8) 76_445 ?
Si3 Si2 2.3687(8) 27_544 ?
Si3 Si2 2.3687(8) 50_454 ?
Si3 Na1 3.1879 76_445 ?
Si3 Na1 3.1879 27_544 ?
Si3 Na1 3.1879 50_454 ?
 
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 42.959(13) 97 172 ?
Si3 Na1 Si2 137.041(13) . 172 ?
Si3 Na1 Si2 137.041(13) 97 76_445 ?
Si3 Na1 Si2 42.959(13) . 76_445 ?
Si2 Na1 Si2 180.00(3) 172 76_445 ?
Si3 Na1 Si2 42.959(13) 97 123 ?
Si3 Na1 Si2 137.041(13) . 123 ?
Si2 Na1 Si2 72.34(2) 172 123 ?
Si2 Na1 Si2 107.66(2) 76_445 123 ?
Si3 Na1 Si2 137.041(13) 97 27_544 ?
Si3 Na1 Si2 42.959(13) . 27_544 ?
Si2 Na1 Si2 107.66(2) 172 27_544 ?
Si2 Na1 Si2 72.34(2) 76_445 27_544 ?
Si2 Na1 Si2 180.000(12) 123 27_544 ?
Si3 Na1 Si2 42.959(13) 97 146 ?
Si3 Na1 Si2 137.041(13) . 146 ?
Si2 Na1 Si2 72.34(2) 172 146 ?
Si2 Na1 Si2 107.66(2) 76_445 146 ?
Si2 Na1 Si2 72.34(2) 123 146 ?
Si2 Na1 Si2 107.66(2) 27_544 146 ?
Si3 Na1 Si2 137.041(13) 97 50_454 ?
Si3 Na1 Si2 42.959(13) . 50_454 ?
Si2 Na1 Si2 107.66(2) 172 50_454 ?
Si2 Na1 Si2 72.34(2) 76_445 50_454 ?
Si2 Na1 Si2 107.66(2) 123 50_454 ?
Si2 Na1 Si2 72.34(2) 27_544 50_454 ?
Si2 Na1 Si2 180.000(3) 146 50_454 ?
Si3 Na1 Si1 71.065(6) 97 123 ?
Si3 Na1 Si1 108.935(6) . 123 ?
Si2 Na1 Si1 41.771(9) 172 123 ?
Si2 Na1 Si1 138.229(9) 76_445 123 ?
Si2 Na1 Si1 70.938(7) 123 123 ?
Si2 Na1 Si1 109.062(7) 27_544 123 ?
Si2 Na1 Si1 111.097(14) 146 123 ?
Si2 Na1 Si1 68.903(14) 50_454 123 ?
Si3 Na1 Si1 71.065(6) 97 128 ?
Si3 Na1 Si1 108.935(6) . 128 ?
Si2 Na1 Si1 111.097(14) 172 128 ?
Si2 Na1 Si1 68.903(14) 76_445 128 ?
Si2 Na1 Si1 70.938(7) 123 128 ?
Si2 Na1 Si1 109.062(7) 27_544 128 ?
Si2 Na1 Si1 41.771(9) 146 128 ?
Si2 Na1 Si1 138.229(9) 50_454 128 ?
Si1 Na1 Si1 139.044(12) 123 128 ?
Si3 Na1 Si1 71.065(6) 97 172 ?
Si3 Na1 Si1 108.935(6) . 172 ?
Si2 Na1 Si1 70.938(7) 172 172 ?
Si2 Na1 Si1 109.062(7) 76_445 172 ?
Si2 Na1 Si1 41.771(9) 123 172 ?
Si2 Na1 Si1 138.229(9) 27_544 172 ?
Si2 Na1 Si1 111.097(14) 146 172 ?
Si2 Na1 Si1 68.903(14) 50_454 172 ?
Si1 Na1 Si1 41.608(15) 123 172 ?
Si1 Na1 Si1 110.002(6) 128 172 ?
Si3 Na1 Si1 71.065(6) 97 179 ?
Si3 Na1 Si1 108.935(6) . 179 ?
Si2 Na1 Si1 70.938(7) 172 179 ?
Si2 Na1 Si1 109.062(7) 76_445 179 ?
Si2 Na1 Si1 111.097(14) 123 179 ?
Si2 Na1 Si1 68.903(14) 27_544 179 ?
Si2 Na1 Si1 41.771(9) 146 179 ?
Si2 Na1 Si1 138.229(9) 50_454 179 ?
Si1 Na1 Si1 110.002(6) 123 179 ?
Si1 Na1 Si1 71.131(16) 128 179 ?
Si1 Na1 Si1 139.044(12) 172 179 ?
Si1 K1 Si1 62.745(11) 153_565 169_556 ?
Si1 K1 Si1 62.745(11) 153_565 125_655 ?
Si1 K1 Si1 62.745(11) 169_556 125_655 ?
Si1 K1 Si1 35.568(14) 153_565 178_566 ?
Si1 K1 Si1 92.673(2) 169_556 178_566 ?
Si1 K1 Si1 92.673(2) 125_655 178_566 ?
Si1 K1 Si1 92.673(2) 153_565 122_656 ?
Si1 K1 Si1 35.568(14) 169_556 122_656 ?
Si1 K1 Si1 92.673(2) 125_655 122_656 ?
Si1 K1 Si1 111.387(6) 178_566 122_656 ?
Si1 K1 Si1 92.673(2) 153_565 150_665 ?
Si1 K1 Si1 92.673(2) 169_556 150_665 ?
Si1 K1 Si1 35.568(14) 125_655 150_665 ?
Si1 K1 Si1 111.387(6) 178_566 150_665 ?
Si1 K1 Si1 111.387(6) 122_656 150_665 ?
Si1 K1 Si1 155.055(9) 153_565 108_656 ?
Si1 K1 Si1 92.673(2) 169_556 108_656 ?
Si1 K1 Si1 111.387(6) 125_655 108_656 ?
Si1 K1 Si1 155.055(9) 178_566 108_656 ?
Si1 K1 Si1 62.745(11) 122_656 108_656 ?
Si1 K1 Si1 92.673(2) 150_665 108_656 ?
Si1 K1 Si1 111.387(6) 153_565 175_556 ?
Si1 K1 Si1 92.673(2) 169_556 175_556 ?
Si1 K1 Si1 155.055(9) 125_655 175_556 ?
Si1 K1 Si1 92.673(2) 178_566 175_556 ?
Si1 K1 Si1 62.745(11) 122_656 175_556 ?
Si1 K1 Si1 155.055(9) 150_665 175_556 ?
Si1 K1 Si1 62.745(11) 108_656 175_556 ?
Si1 K1 Si1 92.673(2) 153_565 104_566 ?
Si1 K1 Si1 111.387(6) 169_556 104_566 ?
Si1 K1 Si1 155.055(9) 125_655 104_566 ?
Si1 K1 Si1 62.745(11) 178_566 104_566 ?
Si1 K1 Si1 92.673(2) 122_656 104_566 ?
Si1 K1 Si1 155.055(9) 150_665 104_566 ?
Si1 K1 Si1 92.673(2) 108_656 104_566 ?
Si1 K1 Si1 35.568(14) 175_556 104_566 ?
Si1 K1 Si1 155.055(9) 153_565 131_655 ?
Si1 K1 Si1 111.387(6) 169_556 131_655 ?
Si1 K1 Si1 92.673(2) 125_655 131_655 ?
Si1 K1 Si1 155.055(9) 178_566 131_655 ?
Si1 K1 Si1 92.673(2) 122_656 131_655 ?
Si1 K1 Si1 62.745(11) 150_665 131_655 ?
Si1 K1 Si1 35.568(14) 108_656 131_655 ?
Si1 K1 Si1 92.673(2) 175_556 131_655 ?
Si1 K1 Si1 111.387(6) 104_566 131_655 ?
Si1 K1 Si1 92.673(2) 153_565 147_565 ?
Si1 K1 Si1 155.055(9) 169_556 147_565 ?
Si1 K1 Si1 111.387(6) 125_655 147_565 ?
Si1 K1 Si1 62.745(11) 178_566 147_565 ?
Si1 K1 Si1 155.055(9) 122_656 147_565 ?
Si1 K1 Si1 92.673(2) 150_665 147_565 ?
Si1 K1 Si1 111.387(6) 108_656 147_565 ?
Si1 K1 Si1 92.673(2) 175_556 147_565 ?
Si1 K1 Si1 62.745(11) 104_566 147_565 ?
Si1 K1 Si1 92.673(2) 131_655 147_565 ?
Si1 K1 Si1 111.387(6) 153_565 100_665 ?
Si1 K1 Si1 155.055(9) 169_556 100_665 ?
Si1 K1 Si1 92.673(2) 125_655 100_665 ?
Si1 K1 Si1 92.673(2) 178_566 100_665 ?
Si1 K1 Si1 155.055(9) 122_656 100_665 ?
Si1 K1 Si1 62.745(11) 150_665 100_665 ?
Si1 K1 Si1 92.673(2) 108_656 100_665 ?
Si1 K1 Si1 111.387(6) 175_556 100_665 ?
Si1 K1 Si1 92.673(2) 104_566 100_665 ?
Si1 K1 Si1 62.745(11) 131_655 100_665 ?
Si1 K1 Si1 35.568(14) 147_565 100_665 ?
Si1 Si1 Si1 119.815(3) 129 149 ?
Si1 Si1 Si2 105.30(2) 129 50_454 ?
Si1 Si1 Si2 105.30(2) 149 50_454 ?
Si1 Si1 Si1 108.884(19) 129 50_454 ?
Si1 Si1 Si1 108.884(19) 149 50_454 ?
Si2 Si1 Si1 108.04(2) 50_454 50_454 ?
Si1 Si1 Na1 169.895(11) 129 27_544 ?
Si1 Si1 Na1 69.522(6) 149 27_544 ?
Si2 Si1 Na1 66.893(13) 50_454 27_544 ?
Si1 Si1 Na1 69.196(8) 50_454 27_544 ?
Si1 Si1 Na1 69.522(6) 129 76_445 ?
Si1 Si1 Na1 169.895(11) 149 76_445 ?
Si2 Si1 Na1 66.893(13) 50_454 76_445 ?
Si1 Si1 Na1 69.196(8) 50_454 76_445 ?
Na1 Si1 Na1 100.905(12) 27_544 76_445 ?
Si1 Si1 K1 74.586(17) 129 169_556 ?
Si1 Si1 K1 74.586(17) 149 169_556 ?
Si2 Si1 K1 179.74(3) 50_454 169_556 ?
Si1 Si1 K1 72.216(7) 50_454 169_556 ?
Na1 Si1 K1 113.248(9) 27_544 169_556 ?
Na1 Si1 K1 113.248(9) 76_445 169_556 ?
Si3 Si2 Si1 107.22(2) . 34_544 ?
Si3 Si2 Si1 107.22(2) . 78_445 ?
Si1 Si2 Si1 111.62(2) 34_544 78_445 ?
Si3 Si2 Si1 107.22(2) . 50_454 ?
Si1 Si2 Si1 111.62(2) 34_544 50_454 ?
Si1 Si2 Si1 111.62(2) 78_445 50_454 ?
Si3 Si2 Na1 66.512(13) . 50_454 ?
Si1 Si2 Na1 71.336(7) 34_544 50_454 ?
Si1 Si2 Na1 71.336(7) 78_445 50_454 ?
Si1 Si2 Na1 173.73(3) 50_454 50_454 ?
Si3 Si2 Na1 66.512(13) . 76_445 ?
Si1 Si2 Na1 71.336(7) 34_544 76_445 ?
Si1 Si2 Na1 173.73(3) 78_445 76_445 ?
Si1 Si2 Na1 71.336(7) 50_454 76_445 ?
Na1 Si2 Na1 105.173(14) 50_454 76_445 ?
Si3 Si2 Na1 66.512(13) . 27_544 ?
Si1 Si2 Na1 173.73(3) 34_544 27_544 ?
Si1 Si2 Na1 71.336(7) 78_445 27_544 ?
Si1 Si2 Na1 71.336(7) 50_454 27_544 ?
Na1 Si2 Na1 105.173(14) 50_454 27_544 ?
Na1 Si2 Na1 105.173(14) 76_445 27_544 ?
Si2 Si3 Si2 109.5 . 76_445 ?
Si2 Si3 Si2 109.5 . 27_544 ?
Si2 Si3 Si2 109.5 76_445 27_544 ?
Si2 Si3 Si2 109.5 . 50_454 ?
Si2 Si3 Si2 109.5 76_445 50_454 ?
Si2 Si3 Si2 109.5 27_544 50_454 ?
Si2 Si3 Na1 180.000(9) . . ?
Si2 Si3 Na1 70.5 76_445 . ?
Si2 Si3 Na1 70.5 27_544 . ?
Si2 Si3 Na1 70.5 50_454 . ?
Si2 Si3 Na1 70.5 . 76_445 ?
Si2 Si3 Na1 180.00(3) 76_445 76_445 ?
Si2 Si3 Na1 70.5 27_544 76_445 ?
Si2 Si3 Na1 70.5 50_454 76_445 ?
Na1 Si3 Na1 109.5 . 76_445 ?
Si2 Si3 Na1 70.5 . 27_544 ?
Si2 Si3 Na1 70.5 76_445 27_544 ?
Si2 Si3 Na1 180.00(3) 27_544 27_544 ?
Si2 Si3 Na1 70.5 50_454 27_544 ?
Na1 Si3 Na1 109.5 . 27_544 ?
Na1 Si3 Na1 109.5 76_445 27_544 ?
Si2 Si3 Na1 70.5 . 50_454 ?
Si2 Si3 Na1 70.5 76_445 50_454 ?
Si2 Si3 Na1 70.5 27_544 50_454 ?
Si2 Si3 Na1 180.000(9) 50_454 50_454 ?
Na1 Si3 Na1 109.5 . 50_454 ?
Na1 Si3 Na1 109.5 76_445 50_454 ?
Na1 Si3 Na1 109.5 27_544 50_454 ?
 
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              68.31
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.234
_refine_diff_density_min   -0.201
_refine_diff_density_rms    0.047

#===END
