#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:06:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178934 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/63/4116356.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4116356
loop_
_publ_author_name
'Svilen Bobev'
'Slavi C. Sevov'
_publ_section_title
;
 Synthesis and Characterization of Stable Stoichiometric Clathrates of
 Silicon and Germanium: Cs8Na16Si136 and Cs8Na16Ge136
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3795
_journal_page_last               3796
_journal_paper_doi               10.1021/ja9844175
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        pure_elements
_chemical_formula_analytical     Cs8_Na16_Si136
_chemical_formula_moiety         Si34
_chemical_formula_structural     Cs8_Na16_Si136
_chemical_formula_sum            'Cs Na2 Si17'
_chemical_formula_weight         656.42
_chemical_name_common            clathrate_II_type
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.701(2)
_cell_length_b                   14.701(2)
_cell_length_c                   14.701(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.965
_cell_measurement_theta_min      12.055
_cell_volume                     3177.2(7)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDP_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            706
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.40
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.647
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'bluish, metallic luster'
_exptl_crystal_density_diffrn    2.745
_exptl_crystal_description       bar
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.122
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_obs          0.0159
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0153P)²+13.9655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0457
_refine_ls_wR_factor_obs         0.0450
_reflns_number_observed          163
_reflns_number_total             165
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9844175_7.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+13.9655P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+13.9655P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4116356
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cs Cs 0.3750 0.3750 0.3750 0.0196(3) Uani 1 d S
Si1 Si 0.06767(3) 0.06767(3) 0.36994(4) 0.0070(3) Uani 1 d S
Si2 Si 0.21667(5) 0.21667(5) 0.21667(5) 0.0088(3) Uani 1 d S
Si3 Si 0.1250 0.1250 0.1250 0.0111(6) Uani 1 d S
Na Na 0.0000 0.0000 0.0000 0.0197(7) Uani 1 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
Si1 Cs Si1 62.99(2) 153_565 125_655
Si1 Cs Si1 62.99(2) 153_565 169_556
Si1 Cs Si1 62.99(2) 125_655 169_556
Si1 Cs Si1 155.262(14) 153_565 108_656
Si1 Cs Si1 111.248(10) 125_655 108_656
Si1 Cs Si1 92.630(3) 169_556 108_656
Si1 Cs Si1 155.262(14) 153_565 131_655
Si1 Cs Si1 92.630(3) 125_655 131_655
Si1 Cs Si1 111.248(10) 169_556 131_655
Si1 Cs Si1 35.27(2) 108_656 131_655
Si1 Cs Si1 92.630(3) 153_565 104_566
Si1 Cs Si1 155.262(14) 125_655 104_566
Si1 Cs Si1 111.248(10) 169_556 104_566
Si1 Cs Si1 92.630(3) 108_656 104_566
Si1 Cs Si1 111.248(10) 131_655 104_566
Si1 Cs Si1 111.248(10) 153_565 175_556
Si1 Cs Si1 155.262(14) 125_655 175_556
Si1 Cs Si1 92.630(3) 169_556 175_556
Si1 Cs Si1 62.99(2) 108_656 175_556
Si1 Cs Si1 92.630(3) 131_655 175_556
Si1 Cs Si1 35.27(2) 104_566 175_556
Si1 Cs Si1 92.630(3) 153_565 147_565
Si1 Cs Si1 111.248(10) 125_655 147_565
Si1 Cs Si1 155.262(14) 169_556 147_565
Si1 Cs Si1 111.248(10) 108_656 147_565
Si1 Cs Si1 92.630(3) 131_655 147_565
Si1 Cs Si1 62.99(2) 104_566 147_565
Si1 Cs Si1 92.630(3) 175_556 147_565
Si1 Cs Si1 111.248(10) 153_565 100_665
Si1 Cs Si1 92.630(3) 125_655 100_665
Si1 Cs Si1 155.262(14) 169_556 100_665
Si1 Cs Si1 92.630(3) 108_656 100_665
Si1 Cs Si1 62.99(2) 131_655 100_665
Si1 Cs Si1 92.630(3) 104_566 100_665
Si1 Cs Si1 111.248(10) 175_556 100_665
Si1 Cs Si1 35.27(2) 147_565 100_665
Si1 Cs Si1 35.27(2) 153_565 178_566
Si1 Cs Si1 92.630(3) 125_655 178_566
Si1 Cs Si1 92.630(3) 169_556 178_566
Si1 Cs Si1 155.262(14) 108_656 178_566
Si1 Cs Si1 155.262(14) 131_655 178_566
Si1 Cs Si1 62.99(2) 104_566 178_566
Si1 Cs Si1 92.630(3) 175_556 178_566
Si1 Cs Si1 62.99(2) 147_565 178_566
Si1 Cs Si1 92.630(3) 100_665 178_566
Si1 Cs Si1 92.630(3) 153_565 150_665
Si1 Cs Si1 35.27(2) 125_655 150_665
Si1 Cs Si1 92.630(3) 169_556 150_665
Si1 Cs Si1 92.630(3) 108_656 150_665
Si1 Cs Si1 62.99(2) 131_655 150_665
Si1 Cs Si1 155.262(14) 104_566 150_665
Si1 Cs Si1 155.262(14) 175_556 150_665
Si1 Cs Si1 92.630(3) 147_565 150_665
Si1 Cs Si1 62.99(2) 100_665 150_665
Si1 Cs Si1 111.248(10) 178_566 150_665
Si1 Cs Si1 92.630(3) 153_565 122_656
Si1 Cs Si1 92.630(3) 125_655 122_656
Si1 Cs Si1 35.27(2) 169_556 122_656
Si1 Cs Si1 62.99(2) 108_656 122_656
Si1 Cs Si1 92.630(3) 131_655 122_656
Si1 Cs Si1 92.630(3) 104_566 122_656
Si1 Cs Si1 62.99(2) 175_556 122_656
Si1 Cs Si1 155.262(14) 147_565 122_656
Si1 Cs Si1 155.262(14) 100_665 122_656
Si1 Cs Si1 111.248(10) 178_566 122_656
Si1 Cs Si1 111.248(10) 150_665 122_656
Si2 Si1 Si1 105.76(4) 50_454 129
Si2 Si1 Si1 105.76(4) 50_454 149
Si1 Si1 Si1 119.856(5) 129 149
Si2 Si1 Si1 107.58(3) 50_454 50_454
Si1 Si1 Si1 108.62(3) 129 50_454
Si1 Si1 Si1 108.62(3) 149 50_454
Si2 Si1 Na 66.84(2) 50_454 76_445
Si1 Si1 Na 69.297(9) 129 76_445
Si1 Si1 Na 170.24(2) 149 76_445
Si1 Si1 Na 69.219(12) 50_454 76_445
Si2 Si1 Na 66.84(2) 50_454 27_544
Si1 Si1 Na 170.24(2) 129 27_544
Si1 Si1 Na 69.297(9) 149 27_544
Si1 Si1 Na 69.219(12) 50_454 27_544
Na Si1 Na 101.37(2) 76_445 27_544
Si2 Si1 Cs 179.95(4) 50_454 169_556
Si1 Si1 Cs 74.26(3) 129 169_556
Si1 Si1 Cs 74.26(3) 149 169_556
Si1 Si1 Cs 72.366(10) 50_454 169_556
Na Si1 Cs 113.128(14) 76_445 169_556
Na Si1 Cs 113.128(14) 27_544 169_556
Si2 Si1 Cs 73.48(4) 50_454 73_445
Si1 Si1 Cs 70.95(3) 129 73_445
Si1 Si1 Cs 70.95(3) 149 73_445
Si1 Si1 Cs 178.936(9) 50_454 73_445
Na Si1 Cs 111.376(14) 76_445 73_445
Na Si1 Cs 111.376(14) 27_544 73_445
Cs Si1 Cs 106.570(15) 169_556 73_445
Si3 Si2 Si1 107.68(3) . 34_544
Si3 Si2 Si1 107.68(3) . 78_445
Si1 Si2 Si1 111.20(3) 34_544 78_445
Si3 Si2 Si1 107.68(3) . 50_454
Si1 Si2 Si1 111.20(3) 34_544 50_454
Si1 Si2 Si1 111.20(3) 78_445 50_454
Si3 Si2 Na 67.01(2) . 76_445
Si1 Si2 Na 71.343(11) 34_544 76_445
Si1 Si2 Na 174.69(5) 78_445 76_445
Si1 Si2 Na 71.343(11) 50_454 76_445
Si3 Si2 Na 67.01(2) . 27_544
Si1 Si2 Na 174.69(5) 34_544 27_544
Si1 Si2 Na 71.343(11) 78_445 27_544
Si1 Si2 Na 71.343(11) 50_454 27_544
Na Si2 Na 105.73(2) 76_445 27_544
Si3 Si2 Na 67.01(2) . 50_454
Si1 Si2 Na 71.343(11) 34_544 50_454
Si1 Si2 Na 71.343(11) 78_445 50_454
Si1 Si2 Na 174.69(5) 50_454 50_454
Na Si2 Na 105.73(2) 76_445 50_454
Na Si2 Na 105.73(2) 27_544 50_454
Si3 Si2 Cs 180.00(7) . .
Si1 Si2 Cs 72.32(3) 34_544 .
Si1 Si2 Cs 72.32(3) 78_445 .
Si1 Si2 Cs 72.32(3) 50_454 .
Na Si2 Cs 112.99(2) 76_445 .
Na Si2 Cs 112.99(2) 27_544 .
Na Si2 Cs 112.99(2) 50_454 .
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 Na 180.00(4) . .
Si2 Si3 Na 70.5 76_445 .
Si2 Si3 Na 70.5 27_544 .
Si2 Si3 Na 70.5 50_454 .
Si2 Si3 Na 70.5 . 76_445
Si2 Si3 Na 180.000(14) 76_445 76_445
Si2 Si3 Na 70.5 27_544 76_445
Si2 Si3 Na 70.5 50_454 76_445
Na Si3 Na 109.5 . 76_445
Si2 Si3 Na 70.5 . 50_454
Si2 Si3 Na 70.5 76_445 50_454
Si2 Si3 Na 70.5 27_544 50_454
Si2 Si3 Na 180.000(14) 50_454 50_454
Na Si3 Na 109.5 . 50_454
Na Si3 Na 109.5 76_445 50_454
Si2 Si3 Na 70.5 . 27_544
Si2 Si3 Na 70.5 76_445 27_544
Si2 Si3 Na 180.000(14) 27_544 27_544
Si2 Si3 Na 70.5 50_454 27_544
Na Si3 Na 109.5 . 27_544
Na Si3 Na 109.5 76_445 27_544
Na Si3 Na 109.5 50_454 27_544
Si3 Na Si3 180.0 97 .
Si3 Na Si2 42.46(2) 97 172
Si3 Na Si2 137.54(2) . 172
Si3 Na Si2 137.54(2) 97 76_445
Si3 Na Si2 42.46(2) . 76_445
Si2 Na Si2 180.0 172 76_445
Si3 Na Si2 42.46(2) 97 123
Si3 Na Si2 137.54(2) . 123
Si2 Na Si2 71.56(3) 172 123
Si2 Na Si2 108.44(3) 76_445 123
Si3 Na Si2 137.54(2) 97 27_544
Si3 Na Si2 42.46(2) . 27_544
Si2 Na Si2 108.44(3) 172 27_544
Si2 Na Si2 71.56(3) 76_445 27_544
Si2 Na Si2 180.0 123 27_544
Si3 Na Si2 42.46(2) 97 146
Si3 Na Si2 137.54(2) . 146
Si2 Na Si2 71.56(3) 172 146
Si2 Na Si2 108.44(3) 76_445 146
Si2 Na Si2 71.56(3) 123 146
Si2 Na Si2 108.44(3) 27_544 146
Si3 Na Si2 137.54(2) 97 50_454
Si3 Na Si2 42.46(2) . 50_454
Si2 Na Si2 108.44(3) 172 50_454
Si2 Na Si2 71.56(3) 76_445 50_454
Si2 Na Si2 108.44(3) 123 50_454
Si2 Na Si2 71.56(3) 27_544 50_454
Si2 Na Si2 180.0 146 50_454
Si3 Na Si1 109.184(9) 97 27_544
Si3 Na Si1 70.816(9) . 27_544
Si2 Na Si1 138.187(13) 172 27_544
Si2 Na Si1 41.813(13) 76_445 27_544
Si2 Na Si1 109.295(10) 123 27_544
Si2 Na Si1 70.705(10) 27_544 27_544
Si2 Na Si1 69.60(2) 146 27_544
Si2 Na Si1 110.40(2) 50_454 27_544
Si3 Na Si1 70.816(9) 97 128
Si3 Na Si1 109.184(9) . 128
Si2 Na Si1 110.40(2) 172 128
Si2 Na Si1 69.60(2) 76_445 128
Si2 Na Si1 70.705(10) 123 128
Si2 Na Si1 109.295(10) 27_544 128
Si2 Na Si1 41.813(13) 146 128
Si2 Na Si1 138.187(13) 50_454 128
Si1 Na Si1 41.41(2) 27_544 128
Si3 Na Si1 109.184(9) 97 83_445
Si3 Na Si1 70.816(9) . 83_445
Si2 Na Si1 109.295(10) 172 83_445
Si2 Na Si1 70.705(10) 76_445 83_445
Si2 Na Si1 69.60(2) 123 83_445
Si2 Na Si1 110.40(2) 27_544 83_445
Si2 Na Si1 138.187(13) 146 83_445
Si2 Na Si1 41.813(13) 50_454 83_445
Si1 Na Si1 109.756(9) 27_544 83_445
Si1 Na Si1 109.01(2) 128 83_445
Si3 Na Si1 70.816(9) 97 179
Si3 Na Si1 109.184(9) . 179
Si2 Na Si1 70.705(10) 172 179
Si2 Na Si1 109.295(10) 76_445 179
Si2 Na Si1 110.40(2) 123 179
Si2 Na Si1 69.60(2) 27_544 179
Si2 Na Si1 41.813(13) 146 179
Si2 Na Si1 138.187(13) 50_454 179
Si1 Na Si1 70.244(9) 27_544 179
Si1 Na Si1 70.99(2) 128 179
Si1 Na Si1 180.0 83_445 179
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs Si1 3.9344(8) 153_565
Cs Si1 3.9344(8) 125_655
Cs Si1 3.9344(8) 169_556
Cs Si1 3.9344(8) 108_656
Cs Si1 3.9344(8) 131_655
Cs Si1 3.9344(8) 104_566
Cs Si1 3.9344(8) 175_556
Cs Si1 3.9344(8) 147_565
Cs Si1 3.9344(8) 100_665
Cs Si1 3.9344(8) 178_566
Cs Si1 3.9344(8) 150_665
Cs Si1 3.9344(8) 122_656
Si1 Si2 2.3637(8) 50_454
Si1 Si1 2.3751(7) 129
Si1 Si1 2.3751(7) 149
Si1 Si1 2.3837(15) 50_454
Si1 Na 3.3591(6) 76_445
Si1 Na 3.3591(6) 27_544
Si1 Cs 3.9344(8) 169_556
Si1 Cs 4.0064(9) 73_445
Si2 Si3 2.3342(12) .
Si2 Si1 2.3637(8) 34_544
Si2 Si1 2.3637(8) 78_445
Si2 Si1 2.3637(8) 50_454
Si2 Na 3.2598(6) 76_445
Si2 Na 3.2598(7) 27_544
Si2 Na 3.2598(7) 50_454
Si3 Si2 2.3342(12) 76_445
Si3 Si2 2.3342(12) 27_544
Si3 Si2 2.3342(12) 50_454
Si3 Na 3.1829(4) .
Si3 Na 3.1829(4) 76_445
Si3 Na 3.1829(4) 50_454
Si3 Na 3.1829(4) 27_544
Na Si3 3.1829(4) 97
Na Si2 3.2598(6) 172
Na Si2 3.2598(6) 76_445
Na Si2 3.2598(6) 123
Na Si2 3.2598(6) 27_544
Na Si2 3.2598(6) 146
Na Si2 3.2598(6) 50_454
Na Si1 3.3591(6) 27_544
Na Si1 3.3591(6) 128
Na Si1 3.3591(6) 83_445
Na Si1 3.3591(6) 179
