# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_842_500_21_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1865010'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'sodium gallium silicon'
_chemical_name_common            'Type I silicon-gallium clathrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'Ga5.70 Na8 Si40.30'
_chemical_formula_sum            'Ga5.70 Na8 Si40.30'
_chemical_formula_weight         1713.35

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.3266(2)
_cell_length_b                   10.3266(2)
_cell_length_c                   10.3266(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1101.21(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5449
_cell_measurement_theta_min      3.9465
_cell_measurement_theta_max      36.3030

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             829

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.125

_exptl_absorpt_coefficient_mu    4.635
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.594

_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_T_max  0.7471

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Burker, D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2723
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.790
_diffrn_reflns_theta_max         27.414
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000

_reflns_number_total             250
_reflns_number_gt                243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'APEX3 v2015.9-0 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'VESTA v3.3.2 (Momma & Izumi, 2011)'
_computing_publication_material  ?

_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)+(0.0164P)²+0.2950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0060(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         250
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0125
_refine_ls_R_factor_gt           0.0118
_refine_ls_wR_factor_ref         0.0309
_refine_ls_wR_factor_gt          0.0304
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_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 0.2500 0.5000 0.0000 0.0678(7) Uani 1 8 d S . .
Na2 Na 0.0000 0.0000 0.0000 0.0235(6) Uani 1 24 d S . .
Si1 Si 0.0000 0.30544(4) 0.11644(4) 0.00831(16) Uani 0.945(2) 2 d SP . .
Ga1 Ga 0.0000 0.30544(4) 0.11644(4) 0.00831(16) Uani 0.055(2) 2 d SP . .
Si2 Si 0.18400(3) 0.18400(3) 0.18400(3) 0.0075(2) Uani 1 3 d S . .
Si3 Si 0.2500 0.0000 0.5000 0.00801(17) Uani 0.270(4) 8 d SP . .
Ga3 Ga 0.2500 0.0000 0.5000 0.00801(17) Uani 0.730(4) 8 d SP . .


_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 Ga1 3.4853(3) 17 ?
Na1 Si1 3.4853(3) 17 ?
Na1 Ga1 3.4853(3) 26 ?
Na1 Si1 3.4853(3) 26 ?
Na1 Si1 3.4853(3) . ?
Na1 Ga1 3.4853(3) 42_666 ?
Na1 Si1 3.4853(3) 42_666 ?
Na1 Ga1 3.4853(3) 18_554 ?
Na1 Si1 3.4853(3) 18_554 ?
Na1 Si1 3.4853(3) 41_665 ?
Na1 Ga1 3.4853(3) 2_565 ?
Na2 Si2 3.2910(5) . ?
Na2 Si2 3.2910(5) 25 ?
Na2 Si2 3.2910(5) 28 ?
Na2 Si2 3.2910(5) 27 ?
Na2 Si2 3.2910(5) 26 ?
Na2 Si2 3.2910(5) 4 ?
Na2 Si2 3.2910(5) 3 ?
Na2 Si2 3.2910(5) 2 ?
Na2 Si1 3.3756(4) 5 ?
Na2 Ga1 3.3756(4) 5 ?
Na2 Ga1 3.3756(4) 9 ?
Na2 Si1 3.3756(4) 9 ?
Si1 Si2 2.3811(3) . ?
Si1 Si2 2.3811(3) 28 ?
Si1 Ga1 2.4049(7) 26 ?
Si1 Si1 2.4049(7) 26 ?
Si1 Ga3 2.4370(4) 9 ?
Si1 Si3 2.4370(4) 9 ?
Si1 Na1 3.4853(3) 25_565 ?
Si2 Si2 2.3610(10) 14 ?
Si2 Ga1 2.3811(3) 9 ?
Si2 Ga1 2.3811(3) 5 ?
Si2 Si1 2.3811(3) 9 ?
Si2 Si1 2.3811(3) 5 ?
Si3 Ga1 2.4370(4) 45_666 ?
Si3 Si1 2.4370(4) 5 ?
Si3 Ga1 2.4370(4) 5 ?
Si3 Si1 2.4370(4) 45_666 ?
Si3 Ga1 2.4370(4) 46_656 ?
Si3 Si1 2.4370(4) 46_656 ?
Si3 Ga1 2.4370(4) 6_556 ?
Si3 Si1 2.4370(4) 6_556 ?

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
Ga1 Na1 Si1 0.000(15) 17 17 ?
Ga1 Na1 Ga1 161.160(12) 17 26 ?
Si1 Na1 Ga1 161.160(12) 17 26 ?
Ga1 Na1 Si1 161.160(12) 17 26 ?
Si1 Na1 Si1 161.160(12) 17 26 ?
Ga1 Na1 Si1 0.000(11) 26 26 ?
Ga1 Na1 Si1 123.276(5) 17 . ?
Si1 Na1 Si1 123.276(5) 17 . ?
Ga1 Na1 Si1 40.363(12) 26 . ?
Si1 Na1 Si1 40.363(12) 26 . ?
Ga1 Na1 Ga1 40.363(12) 17 42_666 ?
Si1 Na1 Ga1 40.363(12) 17 42_666 ?
Ga1 Na1 Ga1 123.276(5) 26 42_666 ?
Si1 Na1 Ga1 123.276(5) 26 42_666 ?
Si1 Na1 Ga1 98.680(9) . 42_666 ?
Ga1 Na1 Si1 40.363(12) 17 42_666 ?
Si1 Na1 Si1 40.363(12) 17 42_666 ?
Ga1 Na1 Si1 123.276(5) 26 42_666 ?
Si1 Na1 Si1 123.276(5) 26 42_666 ?
Si1 Na1 Si1 98.680(9) . 42_666 ?
Ga1 Na1 Si1 0.000(15) 42_666 42_666 ?
Ga1 Na1 Ga1 70.404(10) 17 18_554 ?
Si1 Na1 Ga1 70.404(10) 17 18_554 ?
Ga1 Na1 Ga1 123.276(5) 26 18_554 ?
Si1 Na1 Ga1 123.276(5) 26 18_554 ?
Si1 Na1 Ga1 161.160(12) . 18_554 ?
Ga1 Na1 Ga1 84.414(9) 42_666 18_554 ?
Si1 Na1 Ga1 84.414(9) 42_666 18_554 ?
Ga1 Na1 Si1 70.404(10) 17 18_554 ?
Si1 Na1 Si1 70.404(10) 17 18_554 ?
Ga1 Na1 Si1 123.276(5) 26 18_554 ?
Si1 Na1 Si1 123.276(5) 26 18_554 ?
Si1 Na1 Si1 161.160(12) . 18_554 ?
Ga1 Na1 Si1 84.414(9) 42_666 18_554 ?
Si1 Na1 Si1 84.414(9) 42_666 18_554 ?
Ga1 Na1 Si1 0.000(15) 18_554 18_554 ?
Ga1 Na1 Si1 84.414(9) 17 41_665 ?
Si1 Na1 Si1 84.414(9) 17 41_665 ?
Ga1 Na1 Si1 98.680(9) 26 41_665 ?
Si1 Na1 Si1 98.680(9) 26 41_665 ?
Si1 Na1 Si1 123.276(5) . 41_665 ?
Ga1 Na1 Si1 70.404(10) 42_666 41_665 ?
Si1 Na1 Si1 70.404(10) 42_666 41_665 ?
Ga1 Na1 Si1 40.363(12) 18_554 41_665 ?
Si1 Na1 Si1 40.363(12) 18_554 41_665 ?
Ga1 Na1 Ga1 98.680(9) 17 2_565 ?
Si1 Na1 Ga1 98.680(9) 17 2_565 ?
Ga1 Na1 Ga1 84.414(9) 26 2_565 ?
Si1 Na1 Ga1 84.414(9) 26 2_565 ?
Si1 Na1 Ga1 70.404(10) . 2_565 ?
Ga1 Na1 Ga1 123.276(5) 42_666 2_565 ?
Si1 Na1 Ga1 123.276(5) 42_666 2_565 ?
Ga1 Na1 Ga1 123.276(5) 18_554 2_565 ?
Si1 Na1 Ga1 123.276(5) 18_554 2_565 ?
Si1 Na1 Ga1 161.160(12) 41_665 2_565 ?
Si2 Na2 Si2 180.000(16) . 25 ?
Si2 Na2 Si2 70.5 . 28 ?
Si2 Na2 Si2 109.5 25 28 ?
Si2 Na2 Si2 70.5 . 27 ?
Si2 Na2 Si2 109.5 25 27 ?
Si2 Na2 Si2 109.5 28 27 ?
Si2 Na2 Si2 70.5 . 26 ?
Si2 Na2 Si2 109.5 25 26 ?
Si2 Na2 Si2 109.5 28 26 ?
Si2 Na2 Si2 109.5 27 26 ?
Si2 Na2 Si2 109.5 . 4 ?
Si2 Na2 Si2 70.5 25 4 ?
Si2 Na2 Si2 180.0 28 4 ?
Si2 Na2 Si2 70.5 27 4 ?
Si2 Na2 Si2 70.5 26 4 ?
Si2 Na2 Si2 109.5 . 3 ?
Si2 Na2 Si2 70.5 25 3 ?
Si2 Na2 Si2 70.5 28 3 ?
Si2 Na2 Si2 180.000(8) 27 3 ?
Si2 Na2 Si2 70.5 26 3 ?
Si2 Na2 Si2 109.5 4 3 ?
Si2 Na2 Si2 109.5 . 2 ?
Si2 Na2 Si2 70.5 25 2 ?
Si2 Na2 Si2 70.5 28 2 ?
Si2 Na2 Si2 70.5 27 2 ?
Si2 Na2 Si2 180.0 26 2 ?
Si2 Na2 Si2 109.5 4 2 ?
Si2 Na2 Si2 109.5 3 2 ?
Si2 Na2 Si1 41.829(3) . 5 ?
Si2 Na2 Si1 138.171(3) 25 5 ?
Si2 Na2 Si1 70.499(5) 28 5 ?
Si2 Na2 Si1 41.829(3) 27 5 ?
Si2 Na2 Si1 109.501(5) 26 5 ?
Si2 Na2 Si1 109.501(5) 4 5 ?
Si2 Na2 Si1 138.171(3) 3 5 ?
Si2 Na2 Si1 70.499(5) 2 5 ?
Si2 Na2 Ga1 41.829(3) . 5 ?
Si2 Na2 Ga1 138.171(3) 25 5 ?
Si2 Na2 Ga1 70.499(5) 28 5 ?
Si2 Na2 Ga1 41.829(3) 27 5 ?
Si2 Na2 Ga1 109.501(5) 26 5 ?
Si2 Na2 Ga1 109.501(5) 4 5 ?
Si2 Na2 Ga1 138.171(3) 3 5 ?
Si2 Na2 Ga1 70.499(5) 2 5 ?
Si1 Na2 Ga1 0.000(4) 5 5 ?
Si2 Na2 Ga1 41.829(3) . 9 ?
Si2 Na2 Ga1 138.171(3) 25 9 ?
Si2 Na2 Ga1 109.501(5) 28 9 ?
Si2 Na2 Ga1 70.499(5) 27 9 ?
Si2 Na2 Ga1 41.829(3) 26 9 ?
Si2 Na2 Ga1 70.499(5) 4 9 ?
Si2 Na2 Ga1 109.501(5) 3 9 ?
Si2 Na2 Ga1 138.171(3) 2 9 ?
Si1 Na2 Ga1 70.558(5) 5 9 ?
Ga1 Na2 Ga1 70.558(5) 5 9 ?
Si2 Na2 Si1 41.829(3) . 9 ?
Si2 Na2 Si1 138.171(3) 25 9 ?
Si2 Na2 Si1 109.501(5) 28 9 ?
Si2 Na2 Si1 70.499(5) 27 9 ?
Si2 Na2 Si1 41.829(3) 26 9 ?
Si2 Na2 Si1 70.499(5) 4 9 ?
Si2 Na2 Si1 109.501(5) 3 9 ?
Si2 Na2 Si1 138.171(3) 2 9 ?
Si1 Na2 Si1 70.558(5) 5 9 ?
Ga1 Na2 Si1 70.558(5) 5 9 ?
Ga1 Na2 Si1 0.000(12) 9 9 ?
Si2 Si1 Si2 105.875(19) . 28 ?
Si2 Si1 Ga1 107.037(10) . 26 ?
Si2 Si1 Ga1 107.037(10) 28 26 ?
Si2 Si1 Si1 107.037(10) . 26 ?
Si2 Si1 Si1 107.037(10) 28 26 ?
Ga1 Si1 Si1 0.000(17) 26 26 ?
Si2 Si1 Ga3 105.568(15) . 9 ?
Si2 Si1 Ga3 105.569(15) 28 9 ?
Ga1 Si1 Ga3 124.468(9) 26 9 ?
Si1 Si1 Ga3 124.468(9) 26 9 ?
Si2 Si1 Si3 105.568(15) . 9 ?
Si2 Si1 Si3 105.569(15) 28 9 ?
Ga1 Si1 Si3 124.468(9) 26 9 ?
Si1 Si1 Si3 124.468(9) 26 9 ?
Ga3 Si1 Si3 0.0 9 9 ?
Si2 Si1 Na2 67.185(14) . . ?
Si2 Si1 Na2 67.185(14) 28 . ?
Ga1 Si1 Na2 69.132(6) 26 . ?
Si1 Si1 Na2 69.132(6) 26 . ?
Ga3 Si1 Na2 166.399(15) 9 . ?
Si3 Si1 Na2 166.399(15) 9 . ?
Si2 Si1 Na1 79.258(7) . . ?
Si2 Si1 Na1 174.728(13) 28 . ?
Ga1 Si1 Na1 69.818(6) 26 . ?
Si1 Si1 Na1 69.818(6) 26 . ?
Ga3 Si1 Na1 73.739(7) 9 . ?
Si3 Si1 Na1 73.739(7) 9 . ?
Na2 Si1 Na1 114.567(7) . . ?
Si2 Si1 Na1 174.728(13) . 25_565 ?
Si2 Si1 Na1 79.258(7) 28 25_565 ?
Ga1 Si1 Na1 69.818(6) 26 25_565 ?
Si1 Si1 Na1 69.818(6) 26 25_565 ?
Ga3 Si1 Na1 73.739(7) 9 25_565 ?
Si3 Si1 Na1 73.739(7) 9 25_565 ?
Na2 Si1 Na1 114.567(7) . 25_565 ?
Na1 Si1 Na1 95.586(9) . 25_565 ?
Si2 Si2 Ga1 109.014(14) 14 9 ?
Si2 Si2 Ga1 109.014(14) 14 5 ?
Ga1 Si2 Ga1 109.925(14) 9 5 ?
Si2 Si2 Si1 109.014(14) 14 9 ?
Ga1 Si2 Si1 0.00(2) 9 9 ?
Ga1 Si2 Si1 109.925(14) 5 9 ?
Si2 Si2 Si1 109.014(14) 14 5 ?
Ga1 Si2 Si1 109.925(14) 9 5 ?
Ga1 Si2 Si1 0.000(17) 5 5 ?
Si1 Si2 Si1 109.925(14) 9 5 ?
Si2 Si2 Si1 109.014(14) 14 . ?
Ga1 Si2 Si1 109.925(14) 9 . ?
Ga1 Si2 Si1 109.925(14) 5 . ?
Si1 Si2 Si1 109.925(14) 9 . ?
Si1 Si2 Si1 109.925(14) 5 . ?
Si2 Si2 Na2 180.00(3) 14 . ?
Ga1 Si2 Na2 70.986(14) 9 . ?
Ga1 Si2 Na2 70.986(14) 5 . ?
Si1 Si2 Na2 70.986(14) 9 . ?
Si1 Si2 Na2 70.986(14) 5 . ?
Si1 Si2 Na2 70.986(14) . . ?
Ga1 Si3 Si1 108.681(9) 45_666 5 ?
Ga1 Si3 Ga1 108.681(9) 45_666 5 ?
Si1 Si3 Ga1 0.000(14) 5 5 ?
Ga1 Si3 Si1 0.000(10) 45_666 45_666 ?
Si1 Si3 Si1 108.681(9) 5 45_666 ?
Ga1 Si3 Si1 108.681(9) 5 45_666 ?
Ga1 Si3 Ga1 111.063(17) 45_666 46_656 ?
Si1 Si3 Ga1 108.681(9) 5 46_656 ?
Ga1 Si3 Ga1 108.681(9) 5 46_656 ?
Si1 Si3 Ga1 111.063(17) 45_666 46_656 ?
Ga1 Si3 Si1 111.063(17) 45_666 46_656 ?
Si1 Si3 Si1 108.681(9) 5 46_656 ?
Ga1 Si3 Si1 108.681(9) 5 46_656 ?
Si1 Si3 Si1 111.063(17) 45_666 46_656 ?
Ga1 Si3 Si1 0.000(10) 46_656 46_656 ?
Ga1 Si3 Ga1 108.681(9) 45_666 6_556 ?
Si1 Si3 Ga1 111.063(17) 5 6_556 ?
Ga1 Si3 Ga1 111.063(17) 5 6_556 ?
Si1 Si3 Ga1 108.681(9) 45_666 6_556 ?
Ga1 Si3 Ga1 108.681(9) 46_656 6_556 ?
Si1 Si3 Ga1 108.681(9) 46_656 6_556 ?
Ga1 Si3 Si1 108.681(9) 45_666 6_556 ?
Si1 Si3 Si1 111.063(17) 5 6_556 ?
Ga1 Si3 Si1 111.063(17) 5 6_556 ?
Si1 Si3 Si1 108.681(9) 45_666 6_556 ?
Ga1 Si3 Si1 108.681(9) 46_656 6_556 ?
Si1 Si3 Si1 108.681(9) 46_656 6_556 ?
Ga1 Si3 Si1 0.000(14) 6_556 6_556 ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_6211_500_12_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1865012'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'sodium gallium silicon'
_chemical_name_common            'Type I silicon-gallium clathrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'Ga5.39 Na8 Si40.61'
_chemical_formula_sum            'Ga5.39 Na8 Si40.61'
_chemical_formula_weight         1700.37

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.3210(4)
_cell_length_b                   10.3210(4)
_cell_length_c                   10.3210(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1099.42(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    4303
_cell_measurement_theta_min      3.9485
_cell_measurement_theta_max      33.0585

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.124

_exptl_absorpt_coefficient_mu    4.464
_exptl_absorpt_correction_type   'Numerical Mu From Formula'

_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_shelx_estimated_absorpt_T_min   0.459
_shelx_estimated_absorpt_T_max   0.608

_exptl_absorpt_correction_T_min  0.4584
_exptl_absorpt_correction_T_max  0.6075

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Burker, D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2618
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.791
_diffrn_reflns_theta_max         27.430
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_total             250
_reflns_number_gt                239
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'APEX3 v2015.9-0 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'VESTA v3.3.2 (Momma & Izumi, 2011)'
_computing_publication_material  ?

_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)+(0.0187P)²+0.7742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         250
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0427
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.248
_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 0.2500 0.5000 0.0000 0.0661(11) Uani 1 8 d S . .
Na2 Na 0.0000 0.0000 0.0000 0.0236(9) Uani 1 24 d S . .
Si1 Si 0.0000 0.30560(5) 0.11650(6) 0.0090(2) Uani 0.947(3) 2 d SP . .
Ga1 Ga 0.0000 0.30560(5) 0.11650(6) 0.0090(2) Uani 0.053(3) 2 d SP . .
Si2 Si 0.18406(4) 0.18406(4) 0.18406(4) 0.0084(3) Uani 1 3 d S . .
Si3 Si 0.2500 0.0000 0.5000 0.0089(2) Uani 0.314(6) 8 d SP . .
Ga3 Ga 0.2500 0.0000 0.5000 0.0089(2) Uani 0.686(6) 8 d SP . .


_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 Ga1 3.4827(4) 17 ?
Na1 Ga1 3.4827(4) 26 ?
Na1 Si1 3.4827(4) 17 ?
Na1 Si1 3.4827(4) 26 ?
Na1 Ga1 3.4827(4) 42_666 ?
Na1 Si1 3.4827(4) . ?
Na1 Si1 3.4827(4) 42_666 ?
Na1 Si1 3.4827(4) 25_565 ?
Na1 Ga1 3.4827(4) 25_565 ?
Na1 Ga1 3.4827(4) 18_554 ?
Na1 Si1 3.4827(4) 18_554 ?
Na2 Si2 3.2904(7) . ?
Na2 Si2 3.2904(7) 25 ?
Na2 Si2 3.2904(7) 28 ?
Na2 Si2 3.2904(7) 4 ?
Na2 Si2 3.2904(7) 27 ?
Na2 Si2 3.2904(7) 3 ?
Na2 Si2 3.2904(7) 26 ?
Na2 Si2 3.2904(7) 2 ?
Na2 Si1 3.3756(6) 25 ?
Na2 Si1 3.3756(6) 5 ?
Na2 Si1 3.3756(6) 29 ?
Na2 Si1 3.3756(6) 9 ?
Si1 Si2 2.3809(4) 28 ?
Si1 Si2 2.3809(4) . ?
Si1 Ga1 2.4048(11) 26 ?
Si1 Si1 2.4048(11) 26 ?
Si1 Ga3 2.4339(6) 9 ?
Si1 Si3 2.4339(6) 9 ?
Si1 Na1 3.4827(4) 25_565 ?
Si2 Si2 2.3575(15) 14 ?
Si2 Ga1 2.3809(4) 9 ?
Si2 Si1 2.3809(4) 9 ?
Si2 Si1 2.3809(4) 5 ?
Si2 Ga1 2.3809(4) 5 ?
Si3 Ga1 2.4339(6) 45_666 ?
Si3 Si1 2.4339(6) 5 ?
Si3 Ga1 2.4339(6) 5 ?
Si3 Si1 2.4339(6) 45_666 ?
Si3 Ga1 2.4339(6) 46_656 ?
Si3 Si1 2.4339(6) 46_656 ?
Si3 Ga1 2.4339(6) 6_556 ?
Si3 Si1 2.4339(6) 6_556 ?

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
Ga1 Na1 Ga1 161.211(18) 17 26 ?
Ga1 Na1 Si1 0.00(2) 17 17 ?
Ga1 Na1 Si1 161.211(18) 26 17 ?
Ga1 Na1 Si1 161.211(18) 17 26 ?
Ga1 Na1 Si1 0.000(18) 26 26 ?
Si1 Na1 Si1 161.211(18) 17 26 ?
Ga1 Na1 Ga1 40.395(18) 17 42_666 ?
Ga1 Na1 Ga1 123.292(8) 26 42_666 ?
Si1 Na1 Ga1 40.395(18) 17 42_666 ?
Si1 Na1 Ga1 123.292(8) 26 42_666 ?
Ga1 Na1 Si1 123.292(8) 17 . ?
Ga1 Na1 Si1 40.395(18) 26 . ?
Si1 Na1 Si1 123.292(8) 17 . ?
Si1 Na1 Si1 40.395(18) 26 . ?
Ga1 Na1 Si1 98.691(15) 42_666 . ?
Ga1 Na1 Si1 40.395(18) 17 42_666 ?
Ga1 Na1 Si1 123.292(8) 26 42_666 ?
Si1 Na1 Si1 40.395(18) 17 42_666 ?
Si1 Na1 Si1 123.292(8) 26 42_666 ?
Ga1 Na1 Si1 0.00(2) 42_666 42_666 ?
Si1 Na1 Si1 98.691(15) . 42_666 ?
Ga1 Na1 Si1 123.292(8) 17 25_565 ?
Ga1 Na1 Si1 70.353(16) 26 25_565 ?
Si1 Na1 Si1 123.292(8) 17 25_565 ?
Si1 Na1 Si1 70.353(16) 26 25_565 ?
Ga1 Na1 Si1 161.211(18) 42_666 25_565 ?
Si1 Na1 Si1 84.386(14) . 25_565 ?
Si1 Na1 Si1 161.211(18) 42_666 25_565 ?
Ga1 Na1 Ga1 123.292(8) 17 25_565 ?
Ga1 Na1 Ga1 70.353(16) 26 25_565 ?
Si1 Na1 Ga1 123.292(8) 17 25_565 ?
Si1 Na1 Ga1 70.353(16) 26 25_565 ?
Ga1 Na1 Ga1 161.211(18) 42_666 25_565 ?
Si1 Na1 Ga1 84.386(14) . 25_565 ?
Si1 Na1 Ga1 161.211(18) 42_666 25_565 ?
Si1 Na1 Ga1 0.0 25_565 25_565 ?
Ga1 Na1 Ga1 70.353(16) 17 18_554 ?
Ga1 Na1 Ga1 123.292(8) 26 18_554 ?
Si1 Na1 Ga1 70.353(16) 17 18_554 ?
Si1 Na1 Ga1 123.292(8) 26 18_554 ?
Ga1 Na1 Ga1 84.386(14) 42_666 18_554 ?
Si1 Na1 Ga1 161.211(18) . 18_554 ?
Si1 Na1 Ga1 84.386(14) 42_666 18_554 ?
Si1 Na1 Ga1 98.691(15) 25_565 18_554 ?
Ga1 Na1 Ga1 98.691(15) 25_565 18_554 ?
Ga1 Na1 Si1 70.353(16) 17 18_554 ?
Ga1 Na1 Si1 123.292(8) 26 18_554 ?
Si1 Na1 Si1 70.353(16) 17 18_554 ?
Si1 Na1 Si1 123.292(8) 26 18_554 ?
Ga1 Na1 Si1 84.386(14) 42_666 18_554 ?
Si1 Na1 Si1 161.211(18) . 18_554 ?
Si1 Na1 Si1 84.386(14) 42_666 18_554 ?
Si1 Na1 Si1 98.691(15) 25_565 18_554 ?
Ga1 Na1 Si1 98.691(15) 25_565 18_554 ?
Ga1 Na1 Si1 0.00(2) 18_554 18_554 ?
Si2 Na2 Si2 180.00(2) . 25 ?
Si2 Na2 Si2 70.5 . 28 ?
Si2 Na2 Si2 109.5 25 28 ?
Si2 Na2 Si2 109.5 . 4 ?
Si2 Na2 Si2 70.5 25 4 ?
Si2 Na2 Si2 180.00(2) 28 4 ?
Si2 Na2 Si2 70.5 . 27 ?
Si2 Na2 Si2 109.5 25 27 ?
Si2 Na2 Si2 109.5 28 27 ?
Si2 Na2 Si2 70.5 4 27 ?
Si2 Na2 Si2 109.5 . 3 ?
Si2 Na2 Si2 70.5 25 3 ?
Si2 Na2 Si2 70.5 28 3 ?
Si2 Na2 Si2 109.5 4 3 ?
Si2 Na2 Si2 180.00(4) 27 3 ?
Si2 Na2 Si2 70.5 . 26 ?
Si2 Na2 Si2 109.5 25 26 ?
Si2 Na2 Si2 109.5 28 26 ?
Si2 Na2 Si2 70.5 4 26 ?
Si2 Na2 Si2 109.5 27 26 ?
Si2 Na2 Si2 70.5 3 26 ?
Si2 Na2 Si2 109.5 . 2 ?
Si2 Na2 Si2 70.5 25 2 ?
Si2 Na2 Si2 70.5 28 2 ?
Si2 Na2 Si2 109.5 4 2 ?
Si2 Na2 Si2 70.5 27 2 ?
Si2 Na2 Si2 109.5 3 2 ?
Si2 Na2 Si2 180.00(4) 26 2 ?
Si2 Na2 Si1 138.171(5) . 25 ?
Si2 Na2 Si1 41.829(5) 25 25 ?
Si2 Na2 Si1 138.171(5) 28 25 ?
Si2 Na2 Si1 41.829(5) 4 25 ?
Si2 Na2 Si1 70.499(8) 27 25 ?
Si2 Na2 Si1 109.501(8) 3 25 ?
Si2 Na2 Si1 109.501(8) 26 25 ?
Si2 Na2 Si1 70.499(8) 2 25 ?
Si2 Na2 Si1 41.829(5) . 5 ?
Si2 Na2 Si1 138.171(5) 25 5 ?
Si2 Na2 Si1 70.499(8) 28 5 ?
Si2 Na2 Si1 109.501(8) 4 5 ?
Si2 Na2 Si1 41.829(5) 27 5 ?
Si2 Na2 Si1 138.171(5) 3 5 ?
Si2 Na2 Si1 109.501(8) 26 5 ?
Si2 Na2 Si1 70.499(8) 2 5 ?
Si1 Na2 Si1 109.442(8) 25 5 ?
Si2 Na2 Si1 138.171(5) . 29 ?
Si2 Na2 Si1 41.829(5) 25 29 ?
Si2 Na2 Si1 109.501(8) 28 29 ?
Si2 Na2 Si1 70.499(8) 4 29 ?
Si2 Na2 Si1 138.171(5) 27 29 ?
Si2 Na2 Si1 41.829(5) 3 29 ?
Si2 Na2 Si1 70.499(8) 26 29 ?
Si2 Na2 Si1 109.501(8) 2 29 ?
Si1 Na2 Si1 70.558(8) 25 29 ?
Si1 Na2 Si1 180.000(7) 5 29 ?
Si2 Na2 Si1 41.829(5) . 9 ?
Si2 Na2 Si1 138.171(5) 25 9 ?
Si2 Na2 Si1 109.501(8) 28 9 ?
Si2 Na2 Si1 70.499(8) 4 9 ?
Si2 Na2 Si1 70.499(8) 27 9 ?
Si2 Na2 Si1 109.501(8) 3 9 ?
Si2 Na2 Si1 41.829(5) 26 9 ?
Si2 Na2 Si1 138.171(5) 2 9 ?
Si1 Na2 Si1 109.442(8) 25 9 ?
Si1 Na2 Si1 70.558(8) 5 9 ?
Si1 Na2 Si1 109.442(8) 29 9 ?
Si2 Si1 Si2 105.86(3) 28 . ?
Si2 Si1 Ga1 107.030(16) 28 26 ?
Si2 Si1 Ga1 107.030(16) . 26 ?
Si2 Si1 Si1 107.030(16) 28 26 ?
Si2 Si1 Si1 107.030(16) . 26 ?
Ga1 Si1 Si1 0.0 26 26 ?
Si2 Si1 Ga3 105.58(2) 28 9 ?
Si2 Si1 Ga3 105.58(2) . 9 ?
Ga1 Si1 Ga3 124.479(14) 26 9 ?
Si1 Si1 Ga3 124.479(14) 26 9 ?
Si2 Si1 Si3 105.58(2) 28 9 ?
Si2 Si1 Si3 105.58(2) . 9 ?
Ga1 Si1 Si3 124.479(14) 26 9 ?
Si1 Si1 Si3 124.479(14) 26 9 ?
Ga3 Si1 Si3 0.0 9 9 ?
Si2 Si1 Na2 67.17(2) 28 . ?
Si2 Si1 Na2 67.17(2) . . ?
Ga1 Si1 Na2 69.132(10) 26 . ?
Si1 Si1 Na2 69.132(10) 26 . ?
Ga3 Si1 Na2 166.39(2) 9 . ?
Si3 Si1 Na2 166.39(2) 9 . ?
Si2 Si1 Na1 174.742(19) 28 . ?
Si2 Si1 Na1 79.252(10) . . ?
Ga1 Si1 Na1 69.803(9) 26 . ?
Si1 Si1 Na1 69.803(9) 26 . ?
Ga3 Si1 Na1 73.773(11) 9 . ?
Si3 Si1 Na1 73.773(11) 9 . ?
Na2 Si1 Na1 114.540(11) . . ?
Si2 Si1 Na1 79.252(10) 28 25_565 ?
Si2 Si1 Na1 174.742(19) . 25_565 ?
Ga1 Si1 Na1 69.803(9) 26 25_565 ?
Si1 Si1 Na1 69.803(9) 26 25_565 ?
Ga3 Si1 Na1 73.773(11) 9 25_565 ?
Si3 Si1 Na1 73.773(11) 9 25_565 ?
Na2 Si1 Na1 114.540(11) . 25_565 ?
Na1 Si1 Na1 95.614(14) . 25_565 ?
Si2 Si2 Ga1 109.00(2) 14 9 ?
Si2 Si2 Si1 109.00(2) 14 9 ?
Ga1 Si2 Si1 0.00(4) 9 9 ?
Si2 Si2 Si1 109.00(2) 14 . ?
Ga1 Si2 Si1 109.94(2) 9 . ?
Si1 Si2 Si1 109.94(2) 9 . ?
Si2 Si2 Si1 109.00(2) 14 5 ?
Ga1 Si2 Si1 109.94(2) 9 5 ?
Si1 Si2 Si1 109.94(2) 9 5 ?
Si1 Si2 Si1 109.94(2) . 5 ?
Si2 Si2 Ga1 109.00(2) 14 5 ?
Ga1 Si2 Ga1 109.94(2) 9 5 ?
Si1 Si2 Ga1 109.94(2) 9 5 ?
Si1 Si2 Ga1 109.94(2) . 5 ?
Si1 Si2 Ga1 0.00(3) 5 5 ?
Si2 Si2 Na2 180.00(5) 14 . ?
Ga1 Si2 Na2 71.00(2) 9 . ?
Si1 Si2 Na2 71.00(2) 9 . ?
Si1 Si2 Na2 71.00(2) . . ?
Si1 Si2 Na2 71.00(2) 5 . ?
Ga1 Si2 Na2 71.00(2) 5 . ?
Ga1 Si3 Si1 108.691(13) 45_666 5 ?
Ga1 Si3 Ga1 108.691(13) 45_666 5 ?
Si1 Si3 Ga1 0.00(2) 5 5 ?
Ga1 Si3 Si1 0.000(15) 45_666 45_666 ?
Si1 Si3 Si1 108.691(13) 5 45_666 ?
Ga1 Si3 Si1 108.691(13) 5 45_666 ?
Ga1 Si3 Ga1 111.04(3) 45_666 46_656 ?
Si1 Si3 Ga1 108.691(13) 5 46_656 ?
Ga1 Si3 Ga1 108.691(13) 5 46_656 ?
Si1 Si3 Ga1 111.04(3) 45_666 46_656 ?
Ga1 Si3 Si1 111.04(3) 45_666 46_656 ?
Si1 Si3 Si1 108.691(13) 5 46_656 ?
Ga1 Si3 Si1 108.691(13) 5 46_656 ?
Si1 Si3 Si1 111.04(3) 45_666 46_656 ?
Ga1 Si3 Si1 0.000(15) 46_656 46_656 ?
Ga1 Si3 Ga1 108.691(13) 45_666 6_556 ?
Si1 Si3 Ga1 111.04(3) 5 6_556 ?
Ga1 Si3 Ga1 111.04(3) 5 6_556 ?
Si1 Si3 Ga1 108.691(13) 45_666 6_556 ?
Ga1 Si3 Ga1 108.691(13) 46_656 6_556 ?
Si1 Si3 Ga1 108.691(13) 46_656 6_556 ?
Ga1 Si3 Si1 108.691(13) 45_666 6_556 ?
Si1 Si3 Si1 111.04(3) 5 6_556 ?
Ga1 Si3 Si1 111.04(3) 5 6_556 ?
Si1 Si3 Si1 108.691(13) 45_666 6_556 ?
Ga1 Si3 Si1 108.691(13) 46_656 6_556 ?
Si1 Si3 Si1 108.691(13) 46_656 6_556 ?
Ga1 Si3 Si1 0.00(2) 6_556 6_556 ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.074




####################################################################### 
# 
# 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_6211_450_24_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1865011'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'sodium gallium silicon'
_chemical_name_common            'Type I silicon-gallium clathrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'Ga5.52 Na8 Si40.48'
_chemical_formula_sum            'Ga5.52 Na8 Si40.48'
_chemical_formula_weight         1705.86

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.3210(3)
_cell_length_b                   10.3210(3)
_cell_length_c                   10.3210(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1099.42(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    4891
_cell_measurement_theta_min      3.9485
_cell_measurement_theta_max      32.984

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.124

_exptl_absorpt_coefficient_mu    4.540
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.607

_exptl_absorpt_correction_T_min  0.5249
_exptl_absorpt_correction_T_max  0.6029

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Burker, D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2594
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.791
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             250
_reflns_number_gt                241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'APEX3 v2015.9-0 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'VESTA v3.3.2 (Momma & Izumi, 2011)'
_computing_publication_material  ?

_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)+(0.0140P)²+0.2004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         250
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0127
_refine_ls_R_factor_gt           0.0120
_refine_ls_wR_factor_ref         0.0311
_refine_ls_wR_factor_gt          0.0307
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_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 0.2500 0.5000 0.0000 0.0664(7) Uani 1 8 d S . .
Na2 Na 0.0000 0.0000 0.0000 0.0238(6) Uani 1 24 d S . .
Si1 Si 0.0000 0.30552(4) 0.11645(4) 0.00861(16) Uani 0.947(2) 2 d SP . .
Ga1 Ga 0.0000 0.30552(4) 0.11645(4) 0.00861(16) Uani 0.053(2) 2 d SP . .
Si2 Si 0.18405(3) 0.18405(3) 0.18405(3) 0.0081(2) Uani 1 3 d S . .
Si3 Si 0.2500 0.0000 0.5000 0.00852(17) Uani 0.292(4) 8 d SP . .
Ga3 Ga 0.2500 0.0000 0.5000 0.00852(17) Uani 0.708(4) 8 d SP . .


_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 Ga1 3.4830(3) 17 ?
Na1 Ga1 3.4830(3) 26 ?
Na1 Si1 3.4830(3) 17 ?
Na1 Si1 3.4830(3) 26 ?
Na1 Si1 3.4830(3) . ?
Na1 Ga1 3.4830(3) 42_666 ?
Na1 Si1 3.4830(3) 42_666 ?
Na1 Ga1 3.4830(3) 18_554 ?
Na1 Si1 3.4830(3) 18_554 ?
Na1 Ga1 3.4830(3) 25_565 ?
Na1 Si1 3.4830(3) 25_565 ?
Na2 Si2 3.2901(5) 25 ?
Na2 Si2 3.2901(5) . ?
Na2 Si2 3.2901(5) 28 ?
Na2 Si2 3.2901(5) 4 ?
Na2 Si2 3.2901(5) 27 ?
Na2 Si2 3.2901(5) 3 ?
Na2 Si2 3.2901(5) 26 ?
Na2 Si2 3.2901(5) 2 ?
Na2 Si1 3.3745(4) 25 ?
Na2 Si1 3.3745(4) 5 ?
Na2 Si1 3.3745(4) 29 ?
Na2 Si1 3.3745(4) 9 ?
Si1 Si2 2.3805(3) 28 ?
Si1 Si2 2.3805(3) . ?
Si1 Ga1 2.4037(8) 26 ?
Si1 Si1 2.4037(8) 26 ?
Si1 Ga3 2.4350(4) 9 ?
Si1 Si3 2.4350(4) 9 ?
Si1 Na1 3.4830(3) 25_565 ?
Si2 Si2 2.3580(10) 14 ?
Si2 Ga1 2.3805(3) 9 ?
Si2 Ga1 2.3805(3) 5 ?
Si2 Si1 2.3805(3) 9 ?
Si2 Si1 2.3805(3) 5 ?
Si3 Ga1 2.4350(4) 45_666 ?
Si3 Si1 2.4350(4) 5 ?
Si3 Ga1 2.4350(4) 5 ?
Si3 Si1 2.4350(4) 45_666 ?
Si3 Ga1 2.4350(4) 46_656 ?
Si3 Si1 2.4350(4) 46_656 ?
Si3 Ga1 2.4350(4) 6_556 ?
Si3 Si1 2.4350(4) 6_556 ?

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
Ga1 Na1 Ga1 161.178(12) 17 26 ?
Ga1 Na1 Si1 0.000(16) 17 17 ?
Ga1 Na1 Si1 161.178(12) 26 17 ?
Ga1 Na1 Si1 161.178(12) 17 26 ?
Ga1 Na1 Si1 0.000(12) 26 26 ?
Si1 Na1 Si1 161.178(12) 17 26 ?
Ga1 Na1 Si1 123.285(6) 17 . ?
Ga1 Na1 Si1 40.371(12) 26 . ?
Si1 Na1 Si1 123.285(6) 17 . ?
Si1 Na1 Si1 40.371(12) 26 . ?
Ga1 Na1 Ga1 40.371(12) 17 42_666 ?
Ga1 Na1 Ga1 123.285(5) 26 42_666 ?
Si1 Na1 Ga1 40.371(12) 17 42_666 ?
Si1 Na1 Ga1 123.285(5) 26 42_666 ?
Si1 Na1 Ga1 98.690(10) . 42_666 ?
Ga1 Na1 Si1 40.371(12) 17 42_666 ?
Ga1 Na1 Si1 123.285(5) 26 42_666 ?
Si1 Na1 Si1 40.371(12) 17 42_666 ?
Si1 Na1 Si1 123.285(5) 26 42_666 ?
Si1 Na1 Si1 98.690(10) . 42_666 ?
Ga1 Na1 Si1 0.000(16) 42_666 42_666 ?
Ga1 Na1 Ga1 70.382(10) 17 18_554 ?
Ga1 Na1 Ga1 123.285(5) 26 18_554 ?
Si1 Na1 Ga1 70.382(10) 17 18_554 ?
Si1 Na1 Ga1 123.285(5) 26 18_554 ?
Si1 Na1 Ga1 161.178(12) . 18_554 ?
Ga1 Na1 Ga1 84.398(9) 42_666 18_554 ?
Si1 Na1 Ga1 84.398(9) 42_666 18_554 ?
Ga1 Na1 Si1 70.382(10) 17 18_554 ?
Ga1 Na1 Si1 123.285(5) 26 18_554 ?
Si1 Na1 Si1 70.382(10) 17 18_554 ?
Si1 Na1 Si1 123.285(5) 26 18_554 ?
Si1 Na1 Si1 161.178(12) . 18_554 ?
Ga1 Na1 Si1 84.398(9) 42_666 18_554 ?
Si1 Na1 Si1 84.398(9) 42_666 18_554 ?
Ga1 Na1 Si1 0.000(16) 18_554 18_554 ?
Ga1 Na1 Ga1 123.285(6) 17 25_565 ?
Ga1 Na1 Ga1 70.382(10) 26 25_565 ?
Si1 Na1 Ga1 123.285(6) 17 25_565 ?
Si1 Na1 Ga1 70.382(10) 26 25_565 ?
Si1 Na1 Ga1 84.398(9) . 25_565 ?
Ga1 Na1 Ga1 161.178(12) 42_666 25_565 ?
Si1 Na1 Ga1 161.178(12) 42_666 25_565 ?
Ga1 Na1 Ga1 98.690(10) 18_554 25_565 ?
Si1 Na1 Ga1 98.690(10) 18_554 25_565 ?
Ga1 Na1 Si1 123.285(6) 17 25_565 ?
Ga1 Na1 Si1 70.382(10) 26 25_565 ?
Si1 Na1 Si1 123.285(6) 17 25_565 ?
Si1 Na1 Si1 70.382(10) 26 25_565 ?
Si1 Na1 Si1 84.398(9) . 25_565 ?
Ga1 Na1 Si1 161.178(12) 42_666 25_565 ?
Si1 Na1 Si1 161.178(12) 42_666 25_565 ?
Ga1 Na1 Si1 98.690(10) 18_554 25_565 ?
Si1 Na1 Si1 98.690(10) 18_554 25_565 ?
Ga1 Na1 Si1 0.0 25_565 25_565 ?
Si2 Na2 Si2 180.000(16) 25 . ?
Si2 Na2 Si2 109.5 25 28 ?
Si2 Na2 Si2 70.5 . 28 ?
Si2 Na2 Si2 70.5 25 4 ?
Si2 Na2 Si2 109.5 . 4 ?
Si2 Na2 Si2 180.000(8) 28 4 ?
Si2 Na2 Si2 109.5 25 27 ?
Si2 Na2 Si2 70.5 . 27 ?
Si2 Na2 Si2 109.5 28 27 ?
Si2 Na2 Si2 70.5 4 27 ?
Si2 Na2 Si2 70.5 25 3 ?
Si2 Na2 Si2 109.5 . 3 ?
Si2 Na2 Si2 70.5 28 3 ?
Si2 Na2 Si2 109.5 4 3 ?
Si2 Na2 Si2 180.000(8) 27 3 ?
Si2 Na2 Si2 109.5 25 26 ?
Si2 Na2 Si2 70.5 . 26 ?
Si2 Na2 Si2 109.5 28 26 ?
Si2 Na2 Si2 70.5 4 26 ?
Si2 Na2 Si2 109.5 27 26 ?
Si2 Na2 Si2 70.5 3 26 ?
Si2 Na2 Si2 70.5 25 2 ?
Si2 Na2 Si2 109.5 . 2 ?
Si2 Na2 Si2 70.5 28 2 ?
Si2 Na2 Si2 109.5 4 2 ?
Si2 Na2 Si2 70.5 27 2 ?
Si2 Na2 Si2 109.5 3 2 ?
Si2 Na2 Si2 180.000(16) 26 2 ?
Si2 Na2 Si1 41.831(3) 25 25 ?
Si2 Na2 Si1 138.169(3) . 25 ?
Si2 Na2 Si1 138.169(3) 28 25 ?
Si2 Na2 Si1 41.831(3) 4 25 ?
Si2 Na2 Si1 70.496(5) 27 25 ?
Si2 Na2 Si1 109.504(5) 3 25 ?
Si2 Na2 Si1 109.504(5) 26 25 ?
Si2 Na2 Si1 70.496(5) 2 25 ?
Si2 Na2 Si1 138.169(3) 25 5 ?
Si2 Na2 Si1 41.831(3) . 5 ?
Si2 Na2 Si1 70.496(5) 28 5 ?
Si2 Na2 Si1 109.504(5) 4 5 ?
Si2 Na2 Si1 41.831(3) 27 5 ?
Si2 Na2 Si1 138.169(3) 3 5 ?
Si2 Na2 Si1 109.504(5) 26 5 ?
Si2 Na2 Si1 70.496(5) 2 5 ?
Si1 Na2 Si1 109.439(5) 25 5 ?
Si2 Na2 Si1 41.831(3) 25 29 ?
Si2 Na2 Si1 138.169(3) . 29 ?
Si2 Na2 Si1 109.504(5) 28 29 ?
Si2 Na2 Si1 70.496(5) 4 29 ?
Si2 Na2 Si1 138.169(3) 27 29 ?
Si2 Na2 Si1 41.831(3) 3 29 ?
Si2 Na2 Si1 70.496(5) 26 29 ?
Si2 Na2 Si1 109.504(5) 2 29 ?
Si1 Na2 Si1 70.561(5) 25 29 ?
Si1 Na2 Si1 180.000(4) 5 29 ?
Si2 Na2 Si1 138.169(3) 25 9 ?
Si2 Na2 Si1 41.831(3) . 9 ?
Si2 Na2 Si1 109.504(5) 28 9 ?
Si2 Na2 Si1 70.496(5) 4 9 ?
Si2 Na2 Si1 70.496(5) 27 9 ?
Si2 Na2 Si1 109.504(5) 3 9 ?
Si2 Na2 Si1 41.831(3) 26 9 ?
Si2 Na2 Si1 138.169(3) 2 9 ?
Si1 Na2 Si1 109.439(5) 25 9 ?
Si1 Na2 Si1 70.561(5) 5 9 ?
Si1 Na2 Si1 109.439(5) 29 9 ?
Si2 Si1 Si2 105.871(19) 28 . ?
Si2 Si1 Ga1 107.043(11) 28 26 ?
Si2 Si1 Ga1 107.043(11) . 26 ?
Si2 Si1 Si1 107.043(11) 28 26 ?
Si2 Si1 Si1 107.043(11) . 26 ?
Ga1 Si1 Si1 0.0 26 26 ?
Si2 Si1 Ga3 105.559(16) 28 9 ?
Si2 Si1 Ga3 105.559(16) . 9 ?
Ga1 Si1 Ga3 124.478(9) 26 9 ?
Si1 Si1 Ga3 124.478(9) 26 9 ?
Si2 Si1 Si3 105.559(16) 28 9 ?
Si2 Si1 Si3 105.559(16) . 9 ?
Ga1 Si1 Si3 124.478(9) 26 9 ?
Si1 Si1 Si3 124.478(9) 26 9 ?
Ga3 Si1 Si3 0.0 9 9 ?
Si2 Si1 Na2 67.187(14) 28 . ?
Si2 Si1 Na2 67.187(14) . . ?
Ga1 Si1 Na2 69.136(6) 26 . ?
Si1 Si1 Na2 69.136(6) 26 . ?
Ga3 Si1 Na2 166.386(15) 9 . ?
Si3 Si1 Na2 166.386(15) 9 . ?
Si2 Si1 Na1 174.737(13) 28 . ?
Si2 Si1 Na1 79.252(7) . . ?
Ga1 Si1 Na1 69.815(6) 26 . ?
Si1 Si1 Na1 69.815(6) 26 . ?
Ga3 Si1 Na1 73.755(7) 9 . ?
Si3 Si1 Na1 73.755(7) 9 . ?
Na2 Si1 Na1 114.558(8) . . ?
Si2 Si1 Na1 79.252(7) 28 25_565 ?
Si2 Si1 Na1 174.737(13) . 25_565 ?
Ga1 Si1 Na1 69.815(6) 26 25_565 ?
Si1 Si1 Na1 69.815(6) 26 25_565 ?
Ga3 Si1 Na1 73.755(7) 9 25_565 ?
Si3 Si1 Na1 73.755(7) 9 25_565 ?
Na2 Si1 Na1 114.558(8) . 25_565 ?
Na1 Si1 Na1 95.602(9) . 25_565 ?
Si2 Si2 Ga1 109.018(15) 14 9 ?
Si2 Si2 Ga1 109.018(15) 14 5 ?
Ga1 Si2 Ga1 109.921(14) 9 5 ?
Si2 Si2 Si1 109.018(15) 14 9 ?
Ga1 Si2 Si1 0.00(2) 9 9 ?
Ga1 Si2 Si1 109.921(14) 5 9 ?
Si2 Si2 Si1 109.018(15) 14 5 ?
Ga1 Si2 Si1 109.921(14) 9 5 ?
Ga1 Si2 Si1 0.000(17) 5 5 ?
Si1 Si2 Si1 109.921(14) 9 5 ?
Si2 Si2 Si1 109.018(15) 14 . ?
Ga1 Si2 Si1 109.921(14) 9 . ?
Ga1 Si2 Si1 109.921(14) 5 . ?
Si1 Si2 Si1 109.921(14) 9 . ?
Si1 Si2 Si1 109.921(14) 5 . ?
Si2 Si2 Na2 180.00(4) 14 . ?
Ga1 Si2 Na2 70.982(15) 9 . ?
Ga1 Si2 Na2 70.982(15) 5 . ?
Si1 Si2 Na2 70.982(15) 9 . ?
Si1 Si2 Na2 70.982(15) 5 . ?
Si1 Si2 Na2 70.982(15) . . ?
Ga1 Si3 Si1 108.690(9) 45_666 5 ?
Ga1 Si3 Ga1 108.690(9) 45_666 5 ?
Si1 Si3 Ga1 0.000(15) 5 5 ?
Ga1 Si3 Si1 0.000(10) 45_666 45_666 ?
Si1 Si3 Si1 108.690(9) 5 45_666 ?
Ga1 Si3 Si1 108.690(9) 5 45_666 ?
Ga1 Si3 Ga1 111.044(18) 45_666 46_656 ?
Si1 Si3 Ga1 108.690(9) 5 46_656 ?
Ga1 Si3 Ga1 108.690(9) 5 46_656 ?
Si1 Si3 Ga1 111.044(18) 45_666 46_656 ?
Ga1 Si3 Si1 111.044(18) 45_666 46_656 ?
Si1 Si3 Si1 108.690(9) 5 46_656 ?
Ga1 Si3 Si1 108.690(9) 5 46_656 ?
Si1 Si3 Si1 111.044(18) 45_666 46_656 ?
Ga1 Si3 Si1 0.000(10) 46_656 46_656 ?
Ga1 Si3 Ga1 108.690(9) 45_666 6_556 ?
Si1 Si3 Ga1 111.044(18) 5 6_556 ?
Ga1 Si3 Ga1 111.044(18) 5 6_556 ?
Si1 Si3 Ga1 108.690(9) 45_666 6_556 ?
Ga1 Si3 Ga1 108.690(9) 46_656 6_556 ?
Si1 Si3 Ga1 108.690(9) 46_656 6_556 ?
Ga1 Si3 Si1 108.690(9) 45_666 6_556 ?
Si1 Si3 Si1 111.044(18) 5 6_556 ?
Ga1 Si3 Si1 111.044(18) 5 6_556 ?
Si1 Si3 Si1 108.690(9) 45_666 6_556 ?
Ga1 Si3 Si1 108.690(9) 46_656 6_556 ?
Si1 Si3 Si1 108.690(9) 46_656 6_556 ?
Ga1 Si3 Si1 0.000(15) 6_556 6_556 ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_6211_600_3_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1865014'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'sodium gallium silicon'
_chemical_name_common            'Type I silicon-gallium clathrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'Ga4.94 Na8 Si41.06'
_chemical_formula_sum            'Ga4.94 Na8 Si41.06'
_chemical_formula_weight         1681.71

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   10.3020(2)
_cell_length_b                   10.3020(2)
_cell_length_c                   10.3020(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1093.36(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6293
_cell_measurement_theta_min      2.796
_cell_measurement_theta_max      33.0525

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_F_000             816

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.153

_exptl_absorpt_coefficient_mu    4.231
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.564

_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_T_max  0.7465

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_measurement_device_type  'Burker, D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2581
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.796
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             250
_reflns_number_gt                246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'APEX3 v2015.9-0 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'VESTA v3.3.2 (Momma & Izumi, 2011)'
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)²+0.2230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0068(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         250
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0102
_refine_ls_R_factor_gt           0.0100
_refine_ls_wR_factor_ref         0.0269
_refine_ls_wR_factor_gt          0.0269
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_restrained_S_all      1.296
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.2500 0.5000 0.0000 0.0619(6) Uani 1 8 d S T P . .
Na2 Na 0.0000 0.0000 0.0000 0.0229(5) Uani 1 24 d S T P . .
Si1 Si 0.0000 0.30573(3) 0.11652(3) 0.00825(14) Uani 0.9561(18) 2 d S T P . .
Ga1 Ga 0.0000 0.30573(3) 0.11652(3) 0.00825(14) Uani 0.0439(18) 2 d S T P . .
Si2 Si 0.18408(2) 0.18408(2) 0.18408(2) 0.00778(17) Uani 1 3 d S T P . .
Si3 Si 0.2500 0.0000 0.5000 0.00807(15) Uani 0.352(3) 8 d S T P . .
Ga3 Ga 0.2500 0.0000 0.5000 0.00807(15) Uani 0.648(3) 8 d S T P . .


_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 Ga1 3.4755(2) 17 ?
Na1 Ga1 3.4755(2) 26 ?
Na1 Si1 3.4755(2) 17 ?
Na1 Si1 3.4755(2) 26 ?
Na1 Ga1 3.4755(2) 42_666 ?
Na1 Si1 3.4755(2) 42_666 ?
Na1 Ga1 3.4755(2) 18_554 ?
Na1 Si1 3.4755(2) 18_554 ?
Na1 Ga1 3.4755(2) 25_565 ?
Na1 Si1 3.4755(2) 25_565 ?
Na1 Si1 3.4755(2) 41_665 ?
Na1 Ga1 3.4755(2) 41_665 ?
Na2 Si2 3.2846(4) 25 ?
Na2 Si2 3.2846(4) 28 ?
Na2 Si2 3.2846(4) 4 ?
Na2 Si2 3.2846(4) 27 ?
Na2 Si2 3.2846(4) 3 ?
Na2 Si2 3.2846(4) 26 ?
Na2 Si2 3.2846(4) 2 ?
Na2 Si2 3.2846(4) . ?
Na2 Si1 3.3706(3) . ?
Na2 Si1 3.3706(3) 29 ?
Na2 Si1 3.3706(3) 9 ?
Si1 Si2 2.3772(2) 28 ?
Si1 Si2 2.3772(2) . ?
Si1 Ga1 2.4007(6) 26 ?
Si1 Si1 2.4007(6) 26 ?
Si1 Ga3 2.4283(3) 9 ?
Si1 Si3 2.4283(3) 9 ?
Si1 Na1 3.4756(2) 25_565 ?
Si2 Si2 2.3526(8) 14 ?
Si2 Ga1 2.3773(2) 9 ?
Si2 Si1 2.3773(2) 5 ?
Si2 Si1 2.3773(2) 9 ?
Si2 Ga1 2.3773(2) 5 ?
Si3 Ga1 2.4282(3) 45_666 ?
Si3 Si1 2.4282(3) 45_666 ?
Si3 Si1 2.4282(3) 5 ?
Si3 Ga1 2.4282(3) 5 ?
Si3 Ga1 2.4282(3) 46_656 ?
Si3 Si1 2.4282(3) 46_656 ?
Si3 Ga1 2.4282(3) 6_556 ?
Si3 Si1 2.4282(3) 6_556 ?

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
Ga1 Na1 Ga1 161.242(10) 17 26 ?
Ga1 Na1 Si1 0.0 17 17 ?
Ga1 Na1 Si1 161.2 26 17 ?
Ga1 Na1 Si1 161.2 17 26 ?
Ga1 Na1 Si1 0.0 26 26 ?
Si1 Na1 Si1 161.242(10) 17 26 ?
Ga1 Na1 Ga1 40.409(10) 17 42_666 ?
Ga1 Na1 Ga1 123.308(5) 26 42_666 ?
Si1 Na1 Ga1 40.409(10) 17 42_666 ?
Si1 Na1 Ga1 123.308(5) 26 42_666 ?
Ga1 Na1 Si1 40.4 17 42_666 ?
Ga1 Na1 Si1 123.3 26 42_666 ?
Si1 Na1 Si1 40.409(10) 17 42_666 ?
Si1 Na1 Si1 123.308(5) 26 42_666 ?
Ga1 Na1 Si1 0.0 42_666 42_666 ?
Ga1 Na1 Ga1 70.316(9) 17 18_554 ?
Ga1 Na1 Ga1 123.308(5) 26 18_554 ?
Si1 Na1 Ga1 70.316(9) 17 18_554 ?
Si1 Na1 Ga1 123.308(5) 26 18_554 ?
Ga1 Na1 Ga1 84.361(8) 42_666 18_554 ?
Si1 Na1 Ga1 84.361(8) 42_666 18_554 ?
Ga1 Na1 Si1 70.3 17 18_554 ?
Ga1 Na1 Si1 123.3 26 18_554 ?
Si1 Na1 Si1 70.316(9) 17 18_554 ?
Si1 Na1 Si1 123.308(5) 26 18_554 ?
Ga1 Na1 Si1 84.4 42_666 18_554 ?
Si1 Na1 Si1 84.361(8) 42_666 18_554 ?
Ga1 Na1 Si1 0.0 18_554 18_554 ?
Ga1 Na1 Ga1 123.308(5) 17 25_565 ?
Ga1 Na1 Ga1 70.316(9) 26 25_565 ?
Si1 Na1 Ga1 123.308(5) 17 25_565 ?
Si1 Na1 Ga1 70.316(9) 26 25_565 ?
Ga1 Na1 Ga1 161.242(10) 42_666 25_565 ?
Si1 Na1 Ga1 161.242(10) 42_666 25_565 ?
Ga1 Na1 Ga1 98.707(8) 18_554 25_565 ?
Si1 Na1 Ga1 98.707(8) 18_554 25_565 ?
Ga1 Na1 Si1 123.3 17 25_565 ?
Ga1 Na1 Si1 70.3 26 25_565 ?
Si1 Na1 Si1 123.308(5) 17 25_565 ?
Si1 Na1 Si1 70.316(9) 26 25_565 ?
Ga1 Na1 Si1 161.2 42_666 25_565 ?
Si1 Na1 Si1 161.242(10) 42_666 25_565 ?
Ga1 Na1 Si1 98.7 18_554 25_565 ?
Si1 Na1 Si1 98.707(8) 18_554 25_565 ?
Ga1 Na1 Si1 0.0 25_565 25_565 ?
Ga1 Na1 Si1 84.4 17 41_665 ?
Ga1 Na1 Si1 98.7 26 41_665 ?
Si1 Na1 Si1 84.361(8) 17 41_665 ?
Si1 Na1 Si1 98.707(8) 26 41_665 ?
Ga1 Na1 Si1 70.3 42_666 41_665 ?
Si1 Na1 Si1 70.316(9) 42_666 41_665 ?
Ga1 Na1 Si1 40.4 18_554 41_665 ?
Si1 Na1 Si1 40.409(10) 18_554 41_665 ?
Ga1 Na1 Si1 123.3 25_565 41_665 ?
Si1 Na1 Si1 123.308(5) 25_565 41_665 ?
Ga1 Na1 Ga1 84.361(8) 17 41_665 ?
Ga1 Na1 Ga1 98.707(8) 26 41_665 ?
Si1 Na1 Ga1 84.361(8) 17 41_665 ?
Si1 Na1 Ga1 98.707(8) 26 41_665 ?
Ga1 Na1 Ga1 70.316(9) 42_666 41_665 ?
Si1 Na1 Ga1 70.316(9) 42_666 41_665 ?
Ga1 Na1 Ga1 40.409(10) 18_554 41_665 ?
Si1 Na1 Ga1 40.409(10) 18_554 41_665 ?
Ga1 Na1 Ga1 123.308(5) 25_565 41_665 ?
Si1 Na1 Ga1 123.308(5) 25_565 41_665 ?
Si1 Na1 Ga1 0.000(9) 41_665 41_665 ?
Si2 Na2 Si2 109.5 25 28 ?
Si2 Na2 Si2 70.5 25 4 ?
Si2 Na2 Si2 180.0 28 4 ?
Si2 Na2 Si2 109.5 25 27 ?
Si2 Na2 Si2 109.5 28 27 ?
Si2 Na2 Si2 70.5 4 27 ?
Si2 Na2 Si2 70.5 25 3 ?
Si2 Na2 Si2 70.5 28 3 ?
Si2 Na2 Si2 109.5 4 3 ?
Si2 Na2 Si2 180.0 27 3 ?
Si2 Na2 Si2 109.5 25 26 ?
Si2 Na2 Si2 109.5 28 26 ?
Si2 Na2 Si2 70.5 4 26 ?
Si2 Na2 Si2 109.5 27 26 ?
Si2 Na2 Si2 70.5 3 26 ?
Si2 Na2 Si2 70.5 25 2 ?
Si2 Na2 Si2 70.5 28 2 ?
Si2 Na2 Si2 109.5 4 2 ?
Si2 Na2 Si2 70.5 27 2 ?
Si2 Na2 Si2 109.5 3 2 ?
Si2 Na2 Si2 180.0 26 2 ?
Si2 Na2 Si2 180.0 25 . ?
Si2 Na2 Si2 70.5 28 . ?
Si2 Na2 Si2 109.5 4 . ?
Si2 Na2 Si2 70.5 27 . ?
Si2 Na2 Si2 109.5 3 . ?
Si2 Na2 Si2 70.5 26 . ?
Si2 Na2 Si2 109.5 2 . ?
Si2 Na2 Si1 138.168(3) 25 . ?
Si2 Na2 Si1 41.832(3) 28 . ?
Si2 Na2 Si1 138.168(3) 4 . ?
Si2 Na2 Si1 109.505(4) 27 . ?
Si2 Na2 Si1 70.495(4) 3 . ?
Si2 Na2 Si1 70.495(4) 26 . ?
Si2 Na2 Si1 109.505(4) 2 . ?
Si2 Na2 Si1 41.832(3) . . ?
Si2 Na2 Si1 41.832(3) 25 29 ?
Si2 Na2 Si1 109.505(4) 28 29 ?
Si2 Na2 Si1 70.495(4) 4 29 ?
Si2 Na2 Si1 138.168(3) 27 29 ?
Si2 Na2 Si1 41.832(3) 3 29 ?
Si2 Na2 Si1 70.495(4) 26 29 ?
Si2 Na2 Si1 109.505(4) 2 29 ?
Si2 Na2 Si1 138.168(3) . 29 ?
Si1 Na2 Si1 109.438(4) . 29 ?
Si2 Na2 Si1 138.168(3) 25 9 ?
Si2 Na2 Si1 109.505(4) 28 9 ?
Si2 Na2 Si1 70.495(4) 4 9 ?
Si2 Na2 Si1 70.495(4) 27 9 ?
Si2 Na2 Si1 109.505(4) 3 9 ?
Si2 Na2 Si1 41.832(3) 26 9 ?
Si2 Na2 Si1 138.168(3) 2 9 ?
Si2 Na2 Si1 41.832(3) . 9 ?
Si1 Na2 Si1 70.563(4) . 9 ?
Si1 Na2 Si1 109.437(4) 29 9 ?
Si2 Si1 Si2 105.825(17) 28 . ?
Si2 Si1 Ga1 107.024(9) 28 26 ?
Si2 Si1 Ga1 107.024(9) . 26 ?
Si2 Si1 Si1 107.024(9) 28 26 ?
Si2 Si1 Si1 107.024(9) . 26 ?
Ga1 Si1 Si1 0.0 26 26 ?
Si2 Si1 Ga3 105.589(13) 28 9 ?
Si2 Si1 Ga3 105.588(13) . 9 ?
Ga1 Si1 Ga3 124.492(8) 26 9 ?
Si1 Si1 Ga3 124.492(8) 26 9 ?
Si2 Si1 Si3 105.589(13) 28 9 ?
Si2 Si1 Si3 105.588(13) . 9 ?
Ga1 Si1 Si3 124.492(8) 26 9 ?
Si1 Si1 Si3 124.492(8) 26 9 ?
Ga3 Si1 Si3 0.0 9 9 ?
Si2 Si1 Na2 67.146(12) 28 . ?
Si2 Si1 Na2 67.147(12) . . ?
Ga1 Si1 Na2 69.138(6) 26 . ?
Si1 Si1 Na2 69.138(6) 26 . ?
Ga3 Si1 Na2 166.370(13) 9 . ?
Si3 Si1 Na2 166.370(13) 9 . ?
Si2 Si1 Na1 174.764(11) 28 . ?
Si2 Si1 Na1 79.255(6) . . ?
Ga1 Si1 Na1 69.795(5) 26 . ?
Si1 Si1 Na1 69.795(5) 26 . ?
Ga3 Si1 Na1 73.798(6) 9 . ?
Si3 Si1 Na1 73.798(6) 9 . ?
Na2 Si1 Na1 114.525(7) . . ?
Si2 Si1 Na1 79.256(6) 28 25_565 ?
Si2 Si1 Na1 174.764(11) . 25_565 ?
Ga1 Si1 Na1 69.795(5) 26 25_565 ?
Si1 Si1 Na1 69.795(5) 26 25_565 ?
Ga3 Si1 Na1 73.798(6) 9 25_565 ?
Si3 Si1 Na1 73.798(6) 9 25_565 ?
Na2 Si1 Na1 114.525(6) . 25_565 ?
Na1 Si1 Na1 95.638(8) . 25_565 ?
Si2 Si2 Si1 108.979(12) 14 . ?
Si2 Si2 Ga1 108.979(12) 14 9 ?
Si1 Si2 Ga1 110.0 . 9 ?
Si2 Si2 Si1 108.979(12) 14 5 ?
Si1 Si2 Si1 109.959(12) . 5 ?
Ga1 Si2 Si1 110.0 9 5 ?
Si2 Si2 Si1 108.979(12) 14 9 ?
Si1 Si2 Si1 109.960(12) . 9 ?
Ga1 Si2 Si1 0.0 9 9 ?
Si1 Si2 Si1 109.959(12) 5 9 ?
Si2 Si2 Ga1 108.979(12) 14 5 ?
Si1 Si2 Ga1 110.0 . 5 ?
Ga1 Si2 Ga1 109.959(12) 9 5 ?
Si1 Si2 Ga1 0.000(19) 5 5 ?
Si1 Si2 Ga1 109.959(12) 9 5 ?
Si2 Si2 Na2 180.00(3) 14 . ?
Si1 Si2 Na2 71.021(12) . . ?
Ga1 Si2 Na2 71.021(12) 9 . ?
Si1 Si2 Na2 71.021(12) 5 . ?
Si1 Si2 Na2 71.021(12) 9 . ?
Ga1 Si2 Na2 71.021(12) 5 . ?
Ga1 Si3 Si1 0.0 45_666 45_666 ?
Ga1 Si3 Si1 108.7 45_666 5 ?
Si1 Si3 Si1 108.706(8) 45_666 5 ?
Ga1 Si3 Ga1 108.706(8) 45_666 5 ?
Si1 Si3 Ga1 108.706(8) 45_666 5 ?
Si1 Si3 Ga1 0.000(12) 5 5 ?
Ga1 Si3 Ga1 111.013(15) 45_666 46_656 ?
Si1 Si3 Ga1 111.013(15) 45_666 46_656 ?
Si1 Si3 Ga1 108.706(8) 5 46_656 ?
Ga1 Si3 Ga1 108.706(8) 5 46_656 ?
Ga1 Si3 Si1 111.0 45_666 46_656 ?
Si1 Si3 Si1 111.013(15) 45_666 46_656 ?
Si1 Si3 Si1 108.706(8) 5 46_656 ?
Ga1 Si3 Si1 108.7 5 46_656 ?
Ga1 Si3 Si1 0.0 46_656 46_656 ?
Ga1 Si3 Ga1 108.706(8) 45_666 6_556 ?
Si1 Si3 Ga1 108.706(8) 45_666 6_556 ?
Si1 Si3 Ga1 111.013(15) 5 6_556 ?
Ga1 Si3 Ga1 111.013(15) 5 6_556 ?
Ga1 Si3 Ga1 108.706(8) 46_656 6_556 ?
Si1 Si3 Ga1 108.706(8) 46_656 6_556 ?
Ga1 Si3 Si1 108.7 45_666 6_556 ?
Si1 Si3 Si1 108.706(8) 45_666 6_556 ?
Si1 Si3 Si1 111.013(15) 5 6_556 ?
Ga1 Si3 Si1 111.0 5 6_556 ?
Ga1 Si3 Si1 108.7 46_656 6_556 ?
Si1 Si3 Si1 108.706(8) 46_656 6_556 ?
Ga1 Si3 Si1 0.0 6_556 6_556 ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_6211_550_9_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1865013'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'sodium gallium silicon'
_chemical_name_common            'Type I silicon-gallium clathrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'Ga5.06 Na8 Si40.94'
_chemical_formula_sum            'Ga5.06 Na8 Si40.94'
_chemical_formula_weight         1686.71

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.3090(2)
_cell_length_b                   10.3090(2)
_cell_length_c                   10.3090(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1095.59(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6031
_cell_measurement_theta_min      3.9535
_cell_measurement_theta_max      33.0275

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             818

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.168

_exptl_absorpt_coefficient_mu    4.291
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.533

_exptl_absorpt_correction_T_min  0.4183
_exptl_absorpt_correction_T_max  0.5325

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Burker, D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2586
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.794
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             249
_reflns_number_gt                245
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'APEX3 v2015.9-0 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'VESTA v3.3.2 (Momma & Izumi, 2011)'
_computing_publication_material  ?

_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)+(0.0151P)²+0.1907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         249
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0108
_refine_ls_R_factor_gt           0.0106
_refine_ls_wR_factor_ref         0.0300
_refine_ls_wR_factor_gt          0.0299
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_restrained_S_all      1.232
_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 0.2500 0.5000 0.0000 0.0636(6) Uani 1 8 d S . .
Na2 Na 0.0000 0.0000 0.0000 0.0236(5) Uani 1 24 d S . .
Si1 Si 0.0000 0.30566(3) 0.11651(3) 0.00825(15) Uani 0.955(2) 2 d SP . .
Ga1 Ga 0.0000 0.30566(3) 0.11651(3) 0.00825(15) Uani 0.045(2) 2 d SP . .
Si2 Si 0.18407(2) 0.18407(2) 0.18407(2) 0.00793(18) Uani 1 3 d S . .
Si3 Si 0.2500 0.0000 0.5000 0.00809(16) Uani 0.336(4) 8 d SP . .
Ga3 Ga 0.2500 0.0000 0.5000 0.00809(16) Uani 0.664(4) 8 d SP . .


_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 Ga1 3.4783(2) 17 ?
Na1 Ga1 3.4783(2) 26 ?
Na1 Si1 3.4783(2) 17 ?
Na1 Si1 3.4783(2) 26 ?
Na1 Ga1 3.4783(2) 42_666 ?
Na1 Si1 3.4783(2) 42_666 ?
Na1 Si1 3.4783(2) . ?
Na1 Ga1 3.4783(2) 18_554 ?
Na1 Si1 3.4783(2) 25_565 ?
Na1 Ga1 3.4783(2) 25_565 ?
Na1 Si1 3.4783(2) 18_554 ?
Na2 Si2 3.2867(4) . ?
Na2 Si2 3.2867(4) 25 ?
Na2 Si2 3.2867(4) 28 ?
Na2 Si2 3.2867(4) 4 ?
Na2 Si2 3.2867(4) 27 ?
Na2 Si2 3.2867(4) 3 ?
Na2 Si2 3.2867(4) 26 ?
Na2 Si2 3.2867(4) 2 ?
Na2 Si1 3.3722(3) . ?
Na2 Si1 3.3722(3) 25 ?
Na2 Si1 3.3722(3) 9 ?
Si1 Si2 2.3785(2) 28 ?
Si1 Si2 2.3785(2) . ?
Si1 Ga1 2.4022(7) 26 ?
Si1 Si1 2.4022(7) 26 ?
Si1 Ga3 2.4306(3) 9 ?
Si1 Si3 2.4306(3) 9 ?
Si1 Na1 3.4783(2) 25_565 ?
Si2 Si2 2.3544(9) 14 ?
Si2 Ga1 2.3785(2) 9 ?
Si2 Si1 2.3785(2) 5 ?
Si2 Si1 2.3785(2) 9 ?
Si2 Ga1 2.3785(2) 5 ?
Si3 Ga1 2.4306(3) 45_666 ?
Si3 Si1 2.4306(3) 45_666 ?
Si3 Si1 2.4306(3) 5 ?
Si3 Ga1 2.4306(3) 5 ?
Si3 Ga1 2.4306(3) 46_656 ?
Si3 Si1 2.4306(3) 46_656 ?
Si3 Ga1 2.4306(3) 6_556 ?
Si3 Si1 2.4306(3) 6_556 ?

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
Ga1 Na1 Ga1 161.225(10) 17 26 ?
Ga1 Na1 Si1 0.000(13) 17 17 ?
Ga1 Na1 Si1 161.225(10) 26 17 ?
Ga1 Na1 Si1 161.225(10) 17 26 ?
Ga1 Na1 Si1 0.000(10) 26 26 ?
Si1 Na1 Si1 161.225(10) 17 26 ?
Ga1 Na1 Ga1 40.401(10) 17 42_666 ?
Ga1 Na1 Ga1 123.299(5) 26 42_666 ?
Si1 Na1 Ga1 40.401(10) 17 42_666 ?
Si1 Na1 Ga1 123.299(5) 26 42_666 ?
Ga1 Na1 Si1 40.401(10) 17 42_666 ?
Ga1 Na1 Si1 123.299(5) 26 42_666 ?
Si1 Na1 Si1 40.401(10) 17 42_666 ?
Si1 Na1 Si1 123.299(5) 26 42_666 ?
Ga1 Na1 Si1 0.000(13) 42_666 42_666 ?
Ga1 Na1 Si1 123.299(5) 17 . ?
Ga1 Na1 Si1 40.401(10) 26 . ?
Si1 Na1 Si1 123.299(5) 17 . ?
Si1 Na1 Si1 40.401(10) 26 . ?
Ga1 Na1 Si1 98.697(8) 42_666 . ?
Si1 Na1 Si1 98.697(8) 42_666 . ?
Ga1 Na1 Ga1 70.338(9) 17 18_554 ?
Ga1 Na1 Ga1 123.299(5) 26 18_554 ?
Si1 Na1 Ga1 70.338(9) 17 18_554 ?
Si1 Na1 Ga1 123.299(5) 26 18_554 ?
Ga1 Na1 Ga1 84.376(8) 42_666 18_554 ?
Si1 Na1 Ga1 84.376(8) 42_666 18_554 ?
Si1 Na1 Ga1 161.225(10) . 18_554 ?
Ga1 Na1 Si1 123.299(5) 17 25_565 ?
Ga1 Na1 Si1 70.338(9) 26 25_565 ?
Si1 Na1 Si1 123.299(5) 17 25_565 ?
Si1 Na1 Si1 70.338(9) 26 25_565 ?
Ga1 Na1 Si1 161.225(10) 42_666 25_565 ?
Si1 Na1 Si1 161.225(10) 42_666 25_565 ?
Si1 Na1 Si1 84.376(8) . 25_565 ?
Ga1 Na1 Si1 98.697(8) 18_554 25_565 ?
Ga1 Na1 Ga1 123.299(5) 17 25_565 ?
Ga1 Na1 Ga1 70.338(9) 26 25_565 ?
Si1 Na1 Ga1 123.299(5) 17 25_565 ?
Si1 Na1 Ga1 70.338(9) 26 25_565 ?
Ga1 Na1 Ga1 161.225(10) 42_666 25_565 ?
Si1 Na1 Ga1 161.225(10) 42_666 25_565 ?
Si1 Na1 Ga1 84.376(8) . 25_565 ?
Ga1 Na1 Ga1 98.697(8) 18_554 25_565 ?
Si1 Na1 Ga1 0.0 25_565 25_565 ?
Ga1 Na1 Si1 70.338(9) 17 18_554 ?
Ga1 Na1 Si1 123.299(5) 26 18_554 ?
Si1 Na1 Si1 70.338(9) 17 18_554 ?
Si1 Na1 Si1 123.299(5) 26 18_554 ?
Ga1 Na1 Si1 84.376(8) 42_666 18_554 ?
Si1 Na1 Si1 84.376(8) 42_666 18_554 ?
Si1 Na1 Si1 161.225(10) . 18_554 ?
Ga1 Na1 Si1 0.000(13) 18_554 18_554 ?
Si1 Na1 Si1 98.697(8) 25_565 18_554 ?
Ga1 Na1 Si1 98.697(8) 25_565 18_554 ?
Si2 Na2 Si2 180.000(14) . 25 ?
Si2 Na2 Si2 70.5 . 28 ?
Si2 Na2 Si2 109.5 25 28 ?
Si2 Na2 Si2 109.5 . 4 ?
Si2 Na2 Si2 70.5 25 4 ?
Si2 Na2 Si2 180.000(14) 28 4 ?
Si2 Na2 Si2 70.5 . 27 ?
Si2 Na2 Si2 109.5 25 27 ?
Si2 Na2 Si2 109.5 28 27 ?
Si2 Na2 Si2 70.5 4 27 ?
Si2 Na2 Si2 109.5 . 3 ?
Si2 Na2 Si2 70.5 25 3 ?
Si2 Na2 Si2 70.5 28 3 ?
Si2 Na2 Si2 109.5 4 3 ?
Si2 Na2 Si2 180.00(2) 27 3 ?
Si2 Na2 Si2 70.5 . 26 ?
Si2 Na2 Si2 109.5 25 26 ?
Si2 Na2 Si2 109.5 28 26 ?
Si2 Na2 Si2 70.5 4 26 ?
Si2 Na2 Si2 109.5 27 26 ?
Si2 Na2 Si2 70.5 3 26 ?
Si2 Na2 Si2 109.5 . 2 ?
Si2 Na2 Si2 70.5 25 2 ?
Si2 Na2 Si2 70.5 28 2 ?
Si2 Na2 Si2 109.5 4 2 ?
Si2 Na2 Si2 70.5 27 2 ?
Si2 Na2 Si2 109.5 3 2 ?
Si2 Na2 Si2 180.00(2) 26 2 ?
Si2 Na2 Si1 41.830(3) . . ?
Si2 Na2 Si1 138.170(3) 25 . ?
Si2 Na2 Si1 41.830(3) 28 . ?
Si2 Na2 Si1 138.170(3) 4 . ?
Si2 Na2 Si1 109.503(4) 27 . ?
Si2 Na2 Si1 70.497(4) 3 . ?
Si2 Na2 Si1 70.497(4) 26 . ?
Si2 Na2 Si1 109.503(4) 2 . ?
Si2 Na2 Si1 138.170(3) . 25 ?
Si2 Na2 Si1 41.830(3) 25 25 ?
Si2 Na2 Si1 138.170(3) 28 25 ?
Si2 Na2 Si1 41.830(3) 4 25 ?
Si2 Na2 Si1 70.497(4) 27 25 ?
Si2 Na2 Si1 109.503(4) 3 25 ?
Si2 Na2 Si1 109.503(4) 26 25 ?
Si2 Na2 Si1 70.497(4) 2 25 ?
Si1 Na2 Si1 180.000(11) . 25 ?
Si2 Na2 Si1 41.830(3) . 9 ?
Si2 Na2 Si1 138.170(3) 25 9 ?
Si2 Na2 Si1 109.503(4) 28 9 ?
Si2 Na2 Si1 70.497(4) 4 9 ?
Si2 Na2 Si1 70.497(4) 27 9 ?
Si2 Na2 Si1 109.503(4) 3 9 ?
Si2 Na2 Si1 41.830(3) 26 9 ?
Si2 Na2 Si1 138.170(3) 2 9 ?
Si1 Na2 Si1 70.560(4) . 9 ?
Si1 Na2 Si1 109.440(4) 25 9 ?
Si2 Si1 Si2 105.845(17) 28 . ?
Si2 Si1 Ga1 107.028(9) 28 26 ?
Si2 Si1 Ga1 107.028(9) . 26 ?
Si2 Si1 Si1 107.028(9) 28 26 ?
Si2 Si1 Si1 107.028(9) . 26 ?
Ga1 Si1 Si1 0.000(15) 26 26 ?
Si2 Si1 Ga3 105.581(13) 28 9 ?
Si2 Si1 Ga3 105.581(13) . 9 ?
Ga1 Si1 Ga3 124.485(8) 26 9 ?
Si1 Si1 Ga3 124.485(8) 26 9 ?
Si2 Si1 Si3 105.581(13) 28 9 ?
Si2 Si1 Si3 105.581(13) . 9 ?
Ga1 Si1 Si3 124.485(8) 26 9 ?
Si1 Si1 Si3 124.485(8) 26 9 ?
Ga3 Si1 Si3 0.0 9 9 ?
Si2 Si1 Na2 67.161(12) 28 . ?
Si2 Si1 Na2 67.161(12) . . ?
Ga1 Si1 Na2 69.134(6) 26 . ?
Si1 Si1 Na2 69.134(6) 26 . ?
Ga3 Si1 Na2 166.381(13) 9 . ?
Si3 Si1 Na2 166.381(13) 9 . ?
Si2 Si1 Na1 174.751(11) 28 . ?
Si2 Si1 Na1 79.252(6) . . ?
Ga1 Si1 Na1 69.799(5) 26 . ?
Si1 Si1 Na1 69.799(5) 26 . ?
Ga3 Si1 Na1 73.784(6) 9 . ?
Si3 Si1 Na1 73.784(6) 9 . ?
Na2 Si1 Na1 114.533(7) . . ?
Si2 Si1 Na1 79.252(6) 28 25_565 ?
Si2 Si1 Na1 174.751(11) . 25_565 ?
Ga1 Si1 Na1 69.799(5) 26 25_565 ?
Si1 Si1 Na1 69.799(5) 26 25_565 ?
Ga3 Si1 Na1 73.784(6) 9 25_565 ?
Si3 Si1 Na1 73.784(6) 9 25_565 ?
Na2 Si1 Na1 114.533(7) . 25_565 ?
Na1 Si1 Na1 95.624(8) . 25_565 ?
Si2 Si2 Si1 108.992(12) 14 . ?
Si2 Si2 Ga1 108.992(12) 14 9 ?
Si1 Si2 Ga1 109.947(12) . 9 ?
Si2 Si2 Si1 108.992(12) 14 5 ?
Si1 Si2 Si1 109.947(12) . 5 ?
Ga1 Si2 Si1 109.947(12) 9 5 ?
Si2 Si2 Si1 108.992(12) 14 9 ?
Si1 Si2 Si1 109.947(12) . 9 ?
Ga1 Si2 Si1 0.00(2) 9 9 ?
Si1 Si2 Si1 109.947(12) 5 9 ?
Si2 Si2 Ga1 108.992(12) 14 5 ?
Si1 Si2 Ga1 109.947(12) . 5 ?
Ga1 Si2 Ga1 109.947(12) 9 5 ?
Si1 Si2 Ga1 0.000(15) 5 5 ?
Si1 Si2 Ga1 109.947(12) 9 5 ?
Si2 Si2 Na2 180.00(3) 14 . ?
Si1 Si2 Na2 71.008(12) . . ?
Ga1 Si2 Na2 71.008(12) 9 . ?
Si1 Si2 Na2 71.008(12) 5 . ?
Si1 Si2 Na2 71.008(12) 9 . ?
Ga1 Si2 Na2 71.008(12) 5 . ?
Ga1 Si3 Si1 0.000(8) 45_666 45_666 ?
Ga1 Si3 Si1 108.697(8) 45_666 5 ?
Si1 Si3 Si1 108.697(8) 45_666 5 ?
Ga1 Si3 Ga1 108.697(8) 45_666 5 ?
Si1 Si3 Ga1 108.697(8) 45_666 5 ?
Si1 Si3 Ga1 0.000(13) 5 5 ?
Ga1 Si3 Ga1 111.030(16) 45_666 46_656 ?
Si1 Si3 Ga1 111.030(16) 45_666 46_656 ?
Si1 Si3 Ga1 108.697(8) 5 46_656 ?
Ga1 Si3 Ga1 108.697(8) 5 46_656 ?
Ga1 Si3 Si1 111.030(16) 45_666 46_656 ?
Si1 Si3 Si1 111.030(16) 45_666 46_656 ?
Si1 Si3 Si1 108.697(8) 5 46_656 ?
Ga1 Si3 Si1 108.697(8) 5 46_656 ?
Ga1 Si3 Si1 0.000(8) 46_656 46_656 ?
Ga1 Si3 Ga1 108.697(8) 45_666 6_556 ?
Si1 Si3 Ga1 108.697(8) 45_666 6_556 ?
Si1 Si3 Ga1 111.030(16) 5 6_556 ?
Ga1 Si3 Ga1 111.030(16) 5 6_556 ?
Ga1 Si3 Ga1 108.697(8) 46_656 6_556 ?
Si1 Si3 Ga1 108.697(8) 46_656 6_556 ?
Ga1 Si3 Si1 108.697(8) 45_666 6_556 ?
Si1 Si3 Si1 108.697(8) 45_666 6_556 ?
Si1 Si3 Si1 111.030(16) 5 6_556 ?
Ga1 Si3 Si1 111.030(16) 5 6_556 ?
Ga1 Si3 Si1 108.697(8) 46_656 6_556 ?
Si1 Si3 Si1 108.697(8) 46_656 6_556 ?
Ga1 Si3 Si1 0.000(13) 6_556 6_556 ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.052




