# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_Sr_A_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1898606'
loop_
_audit_author_name
_audit_author_address
'Haruhiko Morito'
;Tohoku University
Japan
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'sodium strontium gallium silicon'
_chemical_name_common            'Type I silicon-gallium clathrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'Ga7.60 Na5.04 Si38.40 Sr2.96'
_chemical_formula_sum            'Ga7.60 Na5.04 Si38.40 Sr2.96'
_chemical_formula_weight         1983.75

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'
Sr Sr -1.5307 3.2498 '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'
Si Si 0.0817 0.0704 '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                   10.3645(3)
_cell_length_b                   10.3645(3)
_cell_length_c                   10.3645(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1113.38(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    5106
_cell_measurement_theta_min      2.779
_cell_measurement_theta_max      28.686

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.959
_exptl_crystal_F_000             941

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.142

_exptl_absorpt_coefficient_mu    9.136
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?

_shelx_estimated_absorpt_T_min   0.250
_shelx_estimated_absorpt_T_max   0.357

_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_T_max  0.7472

_diffrn_ambient_temperature      302(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            3300
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.779
_diffrn_reflns_theta_max         28.686
_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             284
_reflns_number_gt                273
_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     
'w=1/[σ²(Fo²)+(0.0101P)²+0.2790P] 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       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         284
_refine_ls_number_parameters     21
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0113
_refine_ls_wR_factor_ref         0.0259
_refine_ls_wR_factor_gt          0.0255
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.222
_refine_ls_shift/su_max          0.001
_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 0.0440(4) Uani 0.709(3) 8 d S T P . .
Sr1 Sr 0.2500 0.5000 0.0000 0.0440(4) Uani 0.291(3) 8 d S T P . .
Na2 Na 0.0000 0.0000 0.0000 0.0113(2) Uani 0.395(3) 24 d S T P . .
Sr2 Sr 0.0000 0.0000 0.0000 0.0113(2) Uani 0.605(3) 24 d S T P . .
Si1 Si 0.0000 0.30576(3) 0.11653(3) 0.00852(12) Uani 0.8995(7) 2 d S T P . .
Ga1 Ga 0.0000 0.30576(3) 0.11653(3) 0.00852(12) Uani 0.1005(7) 2 d S T P . .
Si2 Si 0.18442(3) 0.18442(3) 0.18442(3) 0.00811(15) Uani 0.9656(10) 3 d S T P .
.
Ga2 Ga 0.18442(3) 0.18442(3) 0.18442(3) 0.00811(15) Uani 0.0344(10) 3 d S T P .
.
Si3 Si 0.2500 0.0000 0.5000 0.00876(13) Uani 0.227(2) 8 d S T P . .
Ga3 Ga 0.2500 0.0000 0.5000 0.00876(13) Uani 0.773(2) 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 3.4965(2) 26 ?
Na1 Si1 3.4965(2) 26 ?
Na1 Ga1 3.4965(2) 17 ?
Na1 Si1 3.4965(2) 17 ?
Na1 Ga1 3.4965(2) 42_666 ?
Na1 Si1 3.4965(2) 42_666 ?
Na1 Ga1 3.4965(2) 18_554 ?
Na1 Si1 3.4965(2) 25_565 ?
Na1 Si1 3.4965(2) 18_554 ?
Na1 Ga1 3.4965(2) 25_565 ?
Na1 Si1 3.4965(2) 41_665 ?
Na1 Ga1 3.4965(2) 2_565 ?
Na2 Si2 3.3107(5) . ?
Na2 Ga2 3.3108(5) 25 ?
Na2 Si2 3.3108(5) 25 ?
Na2 Ga2 3.3108(5) 28 ?
Na2 Ga2 3.3108(5) 4 ?
Na2 Ga2 3.3108(5) 27 ?
Na2 Ga2 3.3108(5) 3 ?
Na2 Si2 3.3108(5) 28 ?
Na2 Si2 3.3108(5) 4 ?
Na2 Si2 3.3108(5) 27 ?
Na2 Si2 3.3108(5) 3 ?
Si1 Si2 2.3938(3) . ?
Si1 Ga2 2.3938(3) 28 ?
Si1 Si2 2.3938(3) 28 ?
Si1 Ga1 2.4156(7) 26 ?
Si1 Si1 2.4156(7) 26 ?
Si1 Ga3 2.4426(3) 9 ?
Si1 Si3 2.4426(3) 9 ?
Si2 Ga2 2.3544(9) 14 ?
Si2 Si2 2.3544(9) 14 ?
Si2 Ga1 2.3938(3) 9 ?
Si2 Si1 2.3938(3) 5 ?
Si2 Si1 2.3938(3) 9 ?
Si2 Ga1 2.3938(3) 5 ?
Si3 Ga1 2.4426(3) 45_666 ?
Si3 Ga1 2.4426(3) 5 ?
Si3 Si1 2.4426(3) 45_666 ?
Si3 Si1 2.4426(3) 5 ?
Si3 Ga1 2.4426(3) 46_656 ?
Si3 Si1 2.4426(3) 46_656 ?
Si3 Ga1 2.4426(3) 6_556 ?
Si3 Si1 2.4426(3) 6_556 ?
Si3 Sr1 3.66440(11) 33_656 ?
Si3 Sr1 3.66440(11) 29_556 ?
Si3 Sr1 3.66440(11) 9 ?
Si3 Sr1 3.66440(11) 5 ?

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 0.0 26 26 ?
Ga1 Na1 Ga1 161.253(11) 26 17 ?
Si1 Na1 Ga1 161.253(11) 26 17 ?
Ga1 Na1 Si1 161.3 26 17 ?
Si1 Na1 Si1 161.253(11) 26 17 ?
Ga1 Na1 Si1 0.0 17 17 ?
Ga1 Na1 Ga1 123.310(5) 26 42_666 ?
Si1 Na1 Ga1 123.310(5) 26 42_666 ?
Ga1 Na1 Ga1 40.416(11) 17 42_666 ?
Si1 Na1 Ga1 40.416(11) 17 42_666 ?
Ga1 Na1 Si1 123.3 26 42_666 ?
Si1 Na1 Si1 123.310(5) 26 42_666 ?
Ga1 Na1 Si1 40.4 17 42_666 ?
Si1 Na1 Si1 40.416(11) 17 42_666 ?
Ga1 Na1 Si1 0.0 42_666 42_666 ?
Ga1 Na1 Ga1 123.310(5) 26 18_554 ?
Si1 Na1 Ga1 123.310(5) 26 18_554 ?
Ga1 Na1 Ga1 70.307(9) 17 18_554 ?
Si1 Na1 Ga1 70.307(9) 17 18_554 ?
Ga1 Na1 Ga1 84.356(8) 42_666 18_554 ?
Si1 Na1 Ga1 84.356(8) 42_666 18_554 ?
Ga1 Na1 Si1 70.3 26 25_565 ?
Si1 Na1 Si1 70.307(9) 26 25_565 ?
Ga1 Na1 Si1 123.3 17 25_565 ?
Si1 Na1 Si1 123.310(5) 17 25_565 ?
Ga1 Na1 Si1 161.3 42_666 25_565 ?
Si1 Na1 Si1 161.253(11) 42_666 25_565 ?
Ga1 Na1 Si1 98.7 18_554 25_565 ?
Ga1 Na1 Si1 123.3 26 18_554 ?
Si1 Na1 Si1 123.310(5) 26 18_554 ?
Ga1 Na1 Si1 70.3 17 18_554 ?
Si1 Na1 Si1 70.307(9) 17 18_554 ?
Ga1 Na1 Si1 84.4 42_666 18_554 ?
Si1 Na1 Si1 84.356(8) 42_666 18_554 ?
Ga1 Na1 Si1 0.0 18_554 18_554 ?
Si1 Na1 Si1 98.708(8) 25_565 18_554 ?
Ga1 Na1 Ga1 70.307(9) 26 25_565 ?
Si1 Na1 Ga1 70.307(9) 26 25_565 ?
Ga1 Na1 Ga1 123.310(5) 17 25_565 ?
Si1 Na1 Ga1 123.310(5) 17 25_565 ?
Ga1 Na1 Ga1 161.253(11) 42_666 25_565 ?
Si1 Na1 Ga1 161.253(11) 42_666 25_565 ?
Ga1 Na1 Ga1 98.708(8) 18_554 25_565 ?
Si1 Na1 Ga1 0.0 25_565 25_565 ?
Si1 Na1 Ga1 98.708(8) 18_554 25_565 ?
Ga1 Na1 Si1 98.7 26 41_665 ?
Si1 Na1 Si1 98.708(8) 26 41_665 ?
Ga1 Na1 Si1 84.4 17 41_665 ?
Si1 Na1 Si1 84.356(8) 17 41_665 ?
Ga1 Na1 Si1 70.3 42_666 41_665 ?
Si1 Na1 Si1 70.307(9) 42_666 41_665 ?
Ga1 Na1 Si1 40.4 18_554 41_665 ?
Si1 Na1 Si1 123.310(5) 25_565 41_665 ?
Si1 Na1 Si1 40.416(11) 18_554 41_665 ?
Ga1 Na1 Si1 123.3 25_565 41_665 ?
Ga1 Na1 Ga1 84.356(8) 26 2_565 ?
Si1 Na1 Ga1 84.356(8) 26 2_565 ?
Ga1 Na1 Ga1 98.708(8) 17 2_565 ?
Si1 Na1 Ga1 98.708(8) 17 2_565 ?
Ga1 Na1 Ga1 123.310(5) 42_666 2_565 ?
Si1 Na1 Ga1 123.310(5) 42_666 2_565 ?
Ga1 Na1 Ga1 123.310(5) 18_554 2_565 ?
Si1 Na1 Ga1 40.416(11) 25_565 2_565 ?
Si1 Na1 Ga1 123.310(5) 18_554 2_565 ?
Ga1 Na1 Ga1 40.416(11) 25_565 2_565 ?
Si1 Na1 Ga1 161.253(11) 41_665 2_565 ?
Si2 Na2 Ga2 180.0 . 25 ?
Si2 Na2 Si2 180.0 . 25 ?
Ga2 Na2 Si2 0.0 25 25 ?
Si2 Na2 Ga2 70.5 . 28 ?
Ga2 Na2 Ga2 109.5 25 28 ?
Si2 Na2 Ga2 109.5 25 28 ?
Si2 Na2 Ga2 109.5 . 4 ?
Ga2 Na2 Ga2 70.5 25 4 ?
Si2 Na2 Ga2 70.5 25 4 ?
Ga2 Na2 Ga2 180.0 28 4 ?
Si2 Na2 Ga2 70.5 . 27 ?
Ga2 Na2 Ga2 109.5 25 27 ?
Si2 Na2 Ga2 109.5 25 27 ?
Ga2 Na2 Ga2 109.5 28 27 ?
Ga2 Na2 Ga2 70.5 4 27 ?
Si2 Na2 Ga2 109.5 . 3 ?
Ga2 Na2 Ga2 70.5 25 3 ?
Si2 Na2 Ga2 70.5 25 3 ?
Ga2 Na2 Ga2 70.5 28 3 ?
Ga2 Na2 Ga2 109.5 4 3 ?
Ga2 Na2 Ga2 180.0 27 3 ?
Si2 Na2 Si2 70.5 . 28 ?
Ga2 Na2 Si2 109.5 25 28 ?
Si2 Na2 Si2 109.5 25 28 ?
Ga2 Na2 Si2 0.0 28 28 ?
Ga2 Na2 Si2 180.0 4 28 ?
Ga2 Na2 Si2 109.5 27 28 ?
Ga2 Na2 Si2 70.5 3 28 ?
Si2 Na2 Si2 109.5 . 4 ?
Ga2 Na2 Si2 70.5 25 4 ?
Si2 Na2 Si2 70.5 25 4 ?
Ga2 Na2 Si2 180.0 28 4 ?
Ga2 Na2 Si2 0.0 4 4 ?
Ga2 Na2 Si2 70.5 27 4 ?
Ga2 Na2 Si2 109.5 3 4 ?
Si2 Na2 Si2 180.0 28 4 ?
Si2 Na2 Si2 70.5 . 27 ?
Ga2 Na2 Si2 109.5 25 27 ?
Si2 Na2 Si2 109.5 25 27 ?
Ga2 Na2 Si2 109.5 28 27 ?
Ga2 Na2 Si2 70.5 4 27 ?
Ga2 Na2 Si2 0.0 27 27 ?
Ga2 Na2 Si2 180.0 3 27 ?
Si2 Na2 Si2 109.5 28 27 ?
Si2 Na2 Si2 70.5 4 27 ?
Si2 Na2 Si2 109.5 . 3 ?
Ga2 Na2 Si2 70.5 25 3 ?
Si2 Na2 Si2 70.5 25 3 ?
Ga2 Na2 Si2 70.5 28 3 ?
Ga2 Na2 Si2 109.5 4 3 ?
Ga2 Na2 Si2 180.0 27 3 ?
Ga2 Na2 Si2 0.0 3 3 ?
Si2 Na2 Si2 70.5 28 3 ?
Si2 Na2 Si2 109.5 4 3 ?
Si2 Na2 Si2 180.0 27 3 ?
Si2 Si1 Ga2 106.0 . 28 ?
Si2 Si1 Si2 105.974(17) . 28 ?
Ga2 Si1 Si2 0.0 28 28 ?
Si2 Si1 Ga1 107.094(10) . 26 ?
Ga2 Si1 Ga1 107.095(10) 28 26 ?
Si2 Si1 Ga1 107.095(10) 28 26 ?
Si2 Si1 Si1 107.094(10) . 26 ?
Ga2 Si1 Si1 107.095(10) 28 26 ?
Si2 Si1 Si1 107.095(10) 28 26 ?
Ga1 Si1 Si1 0.0 26 26 ?
Si2 Si1 Ga3 105.458(14) . 9 ?
Ga2 Si1 Ga3 105.457(14) 28 9 ?
Si2 Si1 Ga3 105.457(14) 28 9 ?
Ga1 Si1 Ga3 124.494(8) 26 9 ?
Si1 Si1 Ga3 124.494(8) 26 9 ?
Si2 Si1 Si3 105.458(14) . 9 ?
Ga2 Si1 Si3 105.457(14) 28 9 ?
Si2 Si1 Si3 105.457(14) 28 9 ?
Ga1 Si1 Si3 124.494(8) 26 9 ?
Si1 Si1 Si3 124.494(8) 26 9 ?
Ga3 Si1 Si3 0.0 9 9 ?
Si2 Si1 Na2 67.279(13) . . ?
Ga2 Si1 Na2 67.281(13) 28 . ?
Si2 Si1 Na2 67.281(13) 28 . ?
Ga1 Si1 Na2 69.137(6) 26 . ?
Si1 Si1 Na2 69.137(6) 26 . ?
Ga3 Si1 Na2 166.369(13) 9 . ?
Si3 Si1 Na2 166.369(13) 9 . ?
Si2 Si1 Na1 79.181(6) . . ?
Ga2 Si1 Na1 174.718(11) 28 . ?
Si2 Si1 Na1 174.718(11) 28 . ?
Ga1 Si1 Na1 69.792(5) 26 . ?
Si1 Si1 Na1 69.792(5) 26 . ?
Ga3 Si1 Na1 73.805(7) 9 . ?
Si3 Si1 Na1 73.805(7) 9 . ?
Na2 Si1 Na1 114.519(7) . . ?
Ga2 Si2 Si2 0.0 14 14 ?
Ga2 Si2 Si1 109.111(13) 14 . ?
Si2 Si2 Si1 109.111(13) 14 . ?
Ga2 Si2 Ga1 109.111(13) 14 9 ?
Si2 Si2 Ga1 109.111(13) 14 9 ?
Si1 Si2 Ga1 109.8 . 9 ?
Ga2 Si2 Si1 109.111(13) 14 5 ?
Si2 Si2 Si1 109.111(13) 14 5 ?
Si1 Si2 Si1 109.829(13) . 5 ?
Ga1 Si2 Si1 109.8 9 5 ?
Ga2 Si2 Si1 109.111(13) 14 9 ?
Si2 Si2 Si1 109.111(13) 14 9 ?
Si1 Si2 Si1 109.830(13) . 9 ?
Ga1 Si2 Si1 0.0 9 9 ?
Si1 Si2 Si1 109.829(13) 5 9 ?
Ga2 Si2 Ga1 109.111(13) 14 5 ?
Si2 Si2 Ga1 109.111(13) 14 5 ?
Si1 Si2 Ga1 109.8 . 5 ?
Ga1 Si2 Ga1 109.829(13) 9 5 ?
Si1 Si2 Ga1 0.000(15) 5 5 ?
Si1 Si2 Ga1 109.829(13) 9 5 ?
Ga2 Si2 Na2 180.00(3) 14 . ?
Si2 Si2 Na2 180.00(3) 14 . ?
Si1 Si2 Na2 70.889(13) . . ?
Ga1 Si2 Na2 70.889(13) 9 . ?
Si1 Si2 Na2 70.889(13) 5 . ?
Si1 Si2 Na2 70.889(13) 9 . ?
Ga1 Si2 Na2 70.889(13) 5 . ?
Ga1 Si3 Ga1 108.707(8) 45_666 5 ?
Ga1 Si3 Si1 0.0 45_666 45_666 ?
Ga1 Si3 Si1 108.7 5 45_666 ?
Ga1 Si3 Si1 108.7 45_666 5 ?
Ga1 Si3 Si1 0.0 5 5 ?
Si1 Si3 Si1 108.707(8) 45_666 5 ?
Ga1 Si3 Ga1 111.010(16) 45_666 46_656 ?
Ga1 Si3 Ga1 108.707(8) 5 46_656 ?
Si1 Si3 Ga1 111.010(16) 45_666 46_656 ?
Si1 Si3 Ga1 108.707(8) 5 46_656 ?
Ga1 Si3 Si1 111.0 45_666 46_656 ?
Ga1 Si3 Si1 108.7 5 46_656 ?
Si1 Si3 Si1 111.010(16) 45_666 46_656 ?
Si1 Si3 Si1 108.707(8) 5 46_656 ?
Ga1 Si3 Si1 0.0 46_656 46_656 ?
Ga1 Si3 Ga1 108.707(8) 45_666 6_556 ?
Ga1 Si3 Ga1 111.010(16) 5 6_556 ?
Si1 Si3 Ga1 108.707(8) 45_666 6_556 ?
Si1 Si3 Ga1 111.010(16) 5 6_556 ?
Ga1 Si3 Ga1 108.707(8) 46_656 6_556 ?
Si1 Si3 Ga1 108.707(8) 46_656 6_556 ?
Ga1 Si3 Si1 108.7 45_666 6_556 ?
Ga1 Si3 Si1 111.0 5 6_556 ?
Si1 Si3 Si1 108.707(8) 45_666 6_556 ?
Si1 Si3 Si1 111.010(16) 5 6_556 ?
Ga1 Si3 Si1 108.7 46_656 6_556 ?
Si1 Si3 Si1 108.707(8) 46_656 6_556 ?
Ga1 Si3 Si1 0.0 6_556 6_556 ?
Ga1 Si3 Sr1 66.393(5) 45_666 33_656 ?
Ga1 Si3 Sr1 169.495(8) 5 33_656 ?
Si1 Si3 Sr1 66.393(5) 45_666 33_656 ?
Si1 Si3 Sr1 169.495(8) 5 33_656 ?
Ga1 Si3 Sr1 66.393(5) 46_656 33_656 ?
Si1 Si3 Sr1 66.393(5) 46_656 33_656 ?
Ga1 Si3 Sr1 79.495(8) 6_556 33_656 ?
Si1 Si3 Sr1 79.495(8) 6_556 33_656 ?
Ga1 Si3 Sr1 169.495(8) 45_666 29_556 ?
Ga1 Si3 Sr1 66.393(5) 5 29_556 ?
Si1 Si3 Sr1 169.495(8) 45_666 29_556 ?
Si1 Si3 Sr1 66.393(5) 5 29_556 ?
Ga1 Si3 Sr1 79.495(8) 46_656 29_556 ?
Si1 Si3 Sr1 79.495(8) 46_656 29_556 ?
Ga1 Si3 Sr1 66.393(5) 6_556 29_556 ?
Si1 Si3 Sr1 66.393(5) 6_556 29_556 ?
Sr1 Si3 Sr1 120.0 33_656 29_556 ?
Ga1 Si3 Sr1 66.393(5) 45_666 9 ?
Ga1 Si3 Sr1 79.495(8) 5 9 ?
Si1 Si3 Sr1 66.393(5) 45_666 9 ?
Si1 Si3 Sr1 79.495(8) 5 9 ?
Ga1 Si3 Sr1 66.393(5) 46_656 9 ?
Si1 Si3 Sr1 66.393(5) 46_656 9 ?
Ga1 Si3 Sr1 169.495(8) 6_556 9 ?
Si1 Si3 Sr1 169.495(8) 6_556 9 ?
Sr1 Si3 Sr1 90.0 33_656 9 ?
Sr1 Si3 Sr1 120.0 29_556 9 ?
Ga1 Si3 Sr1 79.495(8) 45_666 5 ?
Ga1 Si3 Sr1 66.393(5) 5 5 ?
Si1 Si3 Sr1 79.495(8) 45_666 5 ?
Si1 Si3 Sr1 66.393(5) 5 5 ?
Ga1 Si3 Sr1 169.495(8) 46_656 5 ?
Si1 Si3 Sr1 169.495(8) 46_656 5 ?
Ga1 Si3 Sr1 66.393(5) 6_556 5 ?
Si1 Si3 Sr1 66.393(5) 6_556 5 ?
Sr1 Si3 Sr1 120.0 33_656 5 ?
Sr1 Si3 Sr1 90.0 29_556 5 ?
Sr1 Si3 Sr1 120.0 9 5 ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_Sr_D_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1898608'
loop_
_audit_author_name
_audit_author_address
'Haruhiko Morito'
;Tohoku University
Japan
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'sodium strontium gallium silicon'
_chemical_name_common            'Type I silicon-gallium clathrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'Ga9.10 Na3.92 Si36.90 Sr4.08'
_chemical_formula_sum            'Ga9.10 Na3.92 Si36.90 Sr4.08'
_chemical_formula_weight         2118.58

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'
Sr Sr -1.5307 3.2498 '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'
Si Si 0.0817 0.0704 '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                   10.3804(4)
_cell_length_b                   10.3804(4)
_cell_length_c                   10.3804(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1118.52(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    4683
_cell_measurement_theta_min      2.775
_cell_measurement_theta_max      28.638

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.145
_exptl_crystal_F_000             997

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.142

_exptl_absorpt_coefficient_mu    11.248
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?

_shelx_estimated_absorpt_T_min   0.280
_shelx_estimated_absorpt_T_max   0.298

_exptl_absorpt_correction_T_min  0.5415
_exptl_absorpt_correction_T_max  0.7471

_diffrn_ambient_temperature      302(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            2901
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         28.638
_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             284
_reflns_number_gt                266
_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     
'w=1/[σ²(Fo²)+(0.0101P)²+0.2209P] 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       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         284
_refine_ls_number_parameters     21
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0134
_refine_ls_wR_factor_ref         0.0314
_refine_ls_wR_factor_gt          0.0311
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.144
_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 0.0423(4) Uani 0.565(3) 8 d S T P . .
Sr1 Sr 0.2500 0.5000 0.0000 0.0423(4) Uani 0.435(3) 8 d S T P . .
Na2 Na 0.0000 0.0000 0.0000 0.0114(2) Uani 0.266(3) 24 d S T P . .
Sr2 Sr 0.0000 0.0000 0.0000 0.0114(2) Uani 0.734(3) 24 d S T P . .
Si1 Si 0.0000 0.30587(4) 0.11662(4) 0.00884(14) Uani 0.8613(8) 2 d S T P . .
Ga1 Ga 0.0000 0.30587(4) 0.11662(4) 0.00884(14) Uani 0.1387(8) 2 d S T P . .
Si2 Si 0.18452(3) 0.18452(3) 0.18452(3) 0.00851(17) Uani 0.9387(11) 3 d S T P .
.
Ga2 Ga 0.18452(3) 0.18452(3) 0.18452(3) 0.00851(17) Uani 0.0613(11) 3 d S T P .
.
Si3 Si 0.2500 0.0000 0.5000 0.00879(15) Uani 0.202(2) 8 d S T P . .
Ga3 Ga 0.2500 0.0000 0.5000 0.00879(15) Uani 0.798(2) 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 3.5016(3) 17 ?
Na1 Si1 3.5016(3) 17 ?
Na1 Ga1 3.5016(3) 26 ?
Na1 Si1 3.5016(3) 26 ?
Na1 Ga1 3.5016(3) 42_666 ?
Na1 Si1 3.5016(3) 42_666 ?
Na1 Ga1 3.5016(3) 18_554 ?
Na1 Si1 3.5016(3) 18_554 ?
Na1 Si1 3.5016(3) 25_565 ?
Na1 Ga1 3.5016(3) 25_565 ?
Na1 Si1 3.5016(3) 41_665 ?
Na1 Ga1 3.5016(3) 41_665 ?
Na2 Ga2 3.3175(5) 25 ?
Na2 Si2 3.3175(5) 25 ?
Na2 Si2 3.3175(5) . ?
Na2 Ga2 3.3175(5) 28 ?
Na2 Ga2 3.3175(5) 4 ?
Na2 Ga2 3.3175(5) 27 ?
Na2 Ga2 3.3175(5) 3 ?
Na2 Ga2 3.3175(5) 26 ?
Na2 Ga2 3.3175(5) 2 ?
Na2 Si2 3.3175(5) 28 ?
Na2 Si2 3.3175(5) 4 ?
Si1 Ga2 2.3983(3) 28 ?
Si1 Si2 2.3983(3) 28 ?
Si1 Si2 2.3983(3) . ?
Si1 Ga1 2.4212(7) 26 ?
Si1 Si1 2.4212(7) 26 ?
Si1 Ga3 2.4450(4) 9 ?
Si1 Si3 2.4450(4) 9 ?
Si2 Ga2 2.3547(11) 14 ?
Si2 Si2 2.3547(11) 14 ?
Si2 Ga1 2.3984(3) 9 ?
Si2 Si1 2.3984(3) 5 ?
Si2 Si1 2.3984(3) 9 ?
Si2 Ga1 2.3984(3) 5 ?
Si3 Ga1 2.4449(4) 5 ?
Si3 Si1 2.4449(4) 5 ?
Si3 Ga1 2.4449(4) 45_666 ?
Si3 Si1 2.4449(4) 45_666 ?
Si3 Ga1 2.4449(4) 6_556 ?
Si3 Si1 2.4449(4) 6_556 ?
Si3 Ga1 2.4449(4) 46_656 ?
Si3 Si1 2.4449(4) 46_656 ?
Si3 Sr1 3.67003(14) 33_656 ?
Si3 Sr1 3.67003(14) 29_556 ?
Si3 Sr1 3.67003(14) 5 ?
Si3 Sr1 3.67003(14) 9 ?

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 0.0 17 17 ?
Ga1 Na1 Ga1 161.299(12) 17 26 ?
Si1 Na1 Ga1 161.299(12) 17 26 ?
Ga1 Na1 Si1 161.3 17 26 ?
Si1 Na1 Si1 161.299(12) 17 26 ?
Ga1 Na1 Si1 0.0 26 26 ?
Ga1 Na1 Ga1 40.453(12) 17 42_666 ?
Si1 Na1 Ga1 40.453(12) 17 42_666 ?
Ga1 Na1 Ga1 123.317(5) 26 42_666 ?
Si1 Na1 Ga1 123.317(5) 26 42_666 ?
Ga1 Na1 Si1 40.5 17 42_666 ?
Si1 Na1 Si1 40.453(12) 17 42_666 ?
Ga1 Na1 Si1 123.3 26 42_666 ?
Si1 Na1 Si1 123.317(5) 26 42_666 ?
Ga1 Na1 Si1 0.0 42_666 42_666 ?
Ga1 Na1 Ga1 70.269(10) 17 18_554 ?
Si1 Na1 Ga1 70.269(10) 17 18_554 ?
Ga1 Na1 Ga1 123.317(5) 26 18_554 ?
Si1 Na1 Ga1 123.317(5) 26 18_554 ?
Ga1 Na1 Ga1 84.345(9) 42_666 18_554 ?
Si1 Na1 Ga1 84.345(9) 42_666 18_554 ?
Ga1 Na1 Si1 70.3 17 18_554 ?
Si1 Na1 Si1 70.269(10) 17 18_554 ?
Ga1 Na1 Si1 123.3 26 18_554 ?
Si1 Na1 Si1 123.317(5) 26 18_554 ?
Ga1 Na1 Si1 84.3 42_666 18_554 ?
Si1 Na1 Si1 84.345(9) 42_666 18_554 ?
Ga1 Na1 Si1 0.0 18_554 18_554 ?
Ga1 Na1 Si1 123.3 17 25_565 ?
Si1 Na1 Si1 123.317(5) 17 25_565 ?
Ga1 Na1 Si1 70.3 26 25_565 ?
Si1 Na1 Si1 70.269(10) 26 25_565 ?
Ga1 Na1 Si1 161.3 42_666 25_565 ?
Si1 Na1 Si1 161.299(12) 42_666 25_565 ?
Ga1 Na1 Si1 98.7 18_554 25_565 ?
Si1 Na1 Si1 98.704(10) 18_554 25_565 ?
Ga1 Na1 Ga1 123.317(5) 17 25_565 ?
Si1 Na1 Ga1 123.317(5) 17 25_565 ?
Ga1 Na1 Ga1 70.269(10) 26 25_565 ?
Si1 Na1 Ga1 70.269(10) 26 25_565 ?
Ga1 Na1 Ga1 161.299(12) 42_666 25_565 ?
Si1 Na1 Ga1 161.299(12) 42_666 25_565 ?
Ga1 Na1 Ga1 98.704(10) 18_554 25_565 ?
Si1 Na1 Ga1 98.704(10) 18_554 25_565 ?
Si1 Na1 Ga1 0.0 25_565 25_565 ?
Ga1 Na1 Si1 84.3 17 41_665 ?
Si1 Na1 Si1 84.345(9) 17 41_665 ?
Ga1 Na1 Si1 98.7 26 41_665 ?
Si1 Na1 Si1 98.704(10) 26 41_665 ?
Ga1 Na1 Si1 70.3 42_666 41_665 ?
Si1 Na1 Si1 70.269(10) 42_666 41_665 ?
Ga1 Na1 Si1 40.5 18_554 41_665 ?
Si1 Na1 Si1 40.453(12) 18_554 41_665 ?
Si1 Na1 Si1 123.317(5) 25_565 41_665 ?
Ga1 Na1 Si1 123.3 25_565 41_665 ?
Ga1 Na1 Ga1 84.345(9) 17 41_665 ?
Si1 Na1 Ga1 84.345(9) 17 41_665 ?
Ga1 Na1 Ga1 98.704(10) 26 41_665 ?
Si1 Na1 Ga1 98.704(10) 26 41_665 ?
Ga1 Na1 Ga1 70.269(10) 42_666 41_665 ?
Si1 Na1 Ga1 70.269(10) 42_666 41_665 ?
Ga1 Na1 Ga1 40.453(12) 18_554 41_665 ?
Si1 Na1 Ga1 40.453(12) 18_554 41_665 ?
Si1 Na1 Ga1 123.317(5) 25_565 41_665 ?
Ga1 Na1 Ga1 123.317(5) 25_565 41_665 ?
Si1 Na1 Ga1 0.000(10) 41_665 41_665 ?
Ga2 Na2 Si2 0.0 25 25 ?
Ga2 Na2 Si2 180.0 25 . ?
Si2 Na2 Si2 180.000(17) 25 . ?
Ga2 Na2 Ga2 109.5 25 28 ?
Si2 Na2 Ga2 109.5 25 28 ?
Si2 Na2 Ga2 70.5 . 28 ?
Ga2 Na2 Ga2 70.5 25 4 ?
Si2 Na2 Ga2 70.5 25 4 ?
Si2 Na2 Ga2 109.5 . 4 ?
Ga2 Na2 Ga2 180.000(17) 28 4 ?
Ga2 Na2 Ga2 109.5 25 27 ?
Si2 Na2 Ga2 109.5 25 27 ?
Si2 Na2 Ga2 70.5 . 27 ?
Ga2 Na2 Ga2 109.5 28 27 ?
Ga2 Na2 Ga2 70.5 4 27 ?
Ga2 Na2 Ga2 70.5 25 3 ?
Si2 Na2 Ga2 70.5 25 3 ?
Si2 Na2 Ga2 109.5 . 3 ?
Ga2 Na2 Ga2 70.5 28 3 ?
Ga2 Na2 Ga2 109.5 4 3 ?
Ga2 Na2 Ga2 180.00(3) 27 3 ?
Ga2 Na2 Ga2 109.5 25 26 ?
Si2 Na2 Ga2 109.5 25 26 ?
Si2 Na2 Ga2 70.5 . 26 ?
Ga2 Na2 Ga2 109.5 28 26 ?
Ga2 Na2 Ga2 70.5 4 26 ?
Ga2 Na2 Ga2 109.5 27 26 ?
Ga2 Na2 Ga2 70.5 3 26 ?
Ga2 Na2 Ga2 70.5 25 2 ?
Si2 Na2 Ga2 70.5 25 2 ?
Si2 Na2 Ga2 109.5 . 2 ?
Ga2 Na2 Ga2 70.5 28 2 ?
Ga2 Na2 Ga2 109.5 4 2 ?
Ga2 Na2 Ga2 70.5 27 2 ?
Ga2 Na2 Ga2 109.5 3 2 ?
Ga2 Na2 Ga2 180.00(3) 26 2 ?
Ga2 Na2 Si2 109.5 25 28 ?
Si2 Na2 Si2 109.5 25 28 ?
Si2 Na2 Si2 70.5 . 28 ?
Ga2 Na2 Si2 0.0 28 28 ?
Ga2 Na2 Si2 180.0 4 28 ?
Ga2 Na2 Si2 109.5 27 28 ?
Ga2 Na2 Si2 70.5 3 28 ?
Ga2 Na2 Si2 109.5 26 28 ?
Ga2 Na2 Si2 70.5 2 28 ?
Ga2 Na2 Si2 70.5 25 4 ?
Si2 Na2 Si2 70.5 25 4 ?
Si2 Na2 Si2 109.5 . 4 ?
Ga2 Na2 Si2 180.0 28 4 ?
Ga2 Na2 Si2 0.0 4 4 ?
Ga2 Na2 Si2 70.5 27 4 ?
Ga2 Na2 Si2 109.5 3 4 ?
Ga2 Na2 Si2 70.5 26 4 ?
Ga2 Na2 Si2 109.5 2 4 ?
Si2 Na2 Si2 180.000(17) 28 4 ?
Ga2 Si1 Si2 0.0 28 28 ?
Ga2 Si1 Si2 106.0 28 . ?
Si2 Si1 Si2 105.996(19) 28 . ?
Ga2 Si1 Ga1 107.090(11) 28 26 ?
Si2 Si1 Ga1 107.090(11) 28 26 ?
Si2 Si1 Ga1 107.090(11) . 26 ?
Ga2 Si1 Si1 107.090(11) 28 26 ?
Si2 Si1 Si1 107.090(11) 28 26 ?
Si2 Si1 Si1 107.090(11) . 26 ?
Ga1 Si1 Si1 0.0 26 26 ?
Ga2 Si1 Ga3 105.455(16) 28 9 ?
Si2 Si1 Ga3 105.455(16) 28 9 ?
Si2 Si1 Ga3 105.455(16) . 9 ?
Ga1 Si1 Ga3 124.490(9) 26 9 ?
Si1 Si1 Ga3 124.490(9) 26 9 ?
Ga2 Si1 Si3 105.455(16) 28 9 ?
Si2 Si1 Si3 105.455(16) 28 9 ?
Si2 Si1 Si3 105.455(16) . 9 ?
Ga1 Si1 Si3 124.490(9) 26 9 ?
Si1 Si1 Si3 124.490(9) 26 9 ?
Ga3 Si1 Si3 0.0 9 9 ?
Ga2 Si1 Na2 67.290(15) 28 . ?
Si2 Si1 Na2 67.290(15) 28 . ?
Si2 Si1 Na2 67.290(15) . . ?
Ga1 Si1 Na2 69.130(6) 26 . ?
Si1 Si1 Na2 69.130(6) 26 . ?
Ga3 Si1 Na2 166.380(15) 9 . ?
Si3 Si1 Na2 166.380(15) 9 . ?
Ga2 Si1 Na1 174.708(13) 28 . ?
Si2 Si1 Na1 174.708(13) 28 . ?
Si2 Si1 Na1 79.163(7) . . ?
Ga1 Si1 Na1 69.774(6) 26 . ?
Si1 Si1 Na1 69.774(6) 26 . ?
Ga3 Si1 Na1 73.825(7) 9 . ?
Si3 Si1 Na1 73.825(7) 9 . ?
Na2 Si1 Na1 114.493(7) . . ?
Ga2 Si2 Si2 0.0 14 14 ?
Ga2 Si2 Si1 109.118(15) 14 . ?
Si2 Si2 Si1 109.118(15) 14 . ?
Ga2 Si2 Ga1 109.117(15) 14 9 ?
Si2 Si2 Ga1 109.117(15) 14 9 ?
Si1 Si2 Ga1 109.8 . 9 ?
Ga2 Si2 Si1 109.117(15) 14 5 ?
Si2 Si2 Si1 109.117(15) 14 5 ?
Si1 Si2 Si1 109.823(14) . 5 ?
Ga1 Si2 Si1 109.8 9 5 ?
Ga2 Si2 Si1 109.117(15) 14 9 ?
Si2 Si2 Si1 109.117(15) 14 9 ?
Si1 Si2 Si1 109.823(14) . 9 ?
Ga1 Si2 Si1 0.0 9 9 ?
Si1 Si2 Si1 109.823(14) 5 9 ?
Ga2 Si2 Ga1 109.117(15) 14 5 ?
Si2 Si2 Ga1 109.117(15) 14 5 ?
Si1 Si2 Ga1 109.8 . 5 ?
Ga1 Si2 Ga1 109.823(14) 9 5 ?
Si1 Si2 Ga1 0.000(17) 5 5 ?
Si1 Si2 Ga1 109.823(14) 9 5 ?
Ga2 Si2 Na2 180.00(4) 14 . ?
Si2 Si2 Na2 180.00(4) 14 . ?
Si1 Si2 Na2 70.882(15) . . ?
Ga1 Si2 Na2 70.883(15) 9 . ?
Si1 Si2 Na2 70.883(15) 5 . ?
Si1 Si2 Na2 70.883(15) 9 . ?
Ga1 Si2 Na2 70.883(15) 5 . ?
Ga1 Si3 Si1 0.0 5 5 ?
Ga1 Si3 Ga1 108.703(9) 5 45_666 ?
Si1 Si3 Ga1 108.703(9) 5 45_666 ?
Ga1 Si3 Si1 108.7 5 45_666 ?
Si1 Si3 Si1 108.703(9) 5 45_666 ?
Ga1 Si3 Si1 0.0 45_666 45_666 ?
Ga1 Si3 Ga1 111.018(18) 5 6_556 ?
Si1 Si3 Ga1 111.018(18) 5 6_556 ?
Ga1 Si3 Ga1 108.703(9) 45_666 6_556 ?
Si1 Si3 Ga1 108.703(9) 45_666 6_556 ?
Ga1 Si3 Si1 111.0 5 6_556 ?
Si1 Si3 Si1 111.018(18) 5 6_556 ?
Ga1 Si3 Si1 108.7 45_666 6_556 ?
Si1 Si3 Si1 108.703(9) 45_666 6_556 ?
Ga1 Si3 Si1 0.0 6_556 6_556 ?
Ga1 Si3 Ga1 108.703(9) 5 46_656 ?
Si1 Si3 Ga1 108.703(9) 5 46_656 ?
Ga1 Si3 Ga1 111.018(18) 45_666 46_656 ?
Si1 Si3 Ga1 111.018(18) 45_666 46_656 ?
Ga1 Si3 Ga1 108.703(9) 6_556 46_656 ?
Si1 Si3 Ga1 108.703(9) 6_556 46_656 ?
Ga1 Si3 Si1 108.7 5 46_656 ?
Si1 Si3 Si1 108.703(9) 5 46_656 ?
Ga1 Si3 Si1 111.0 45_666 46_656 ?
Si1 Si3 Si1 111.018(18) 45_666 46_656 ?
Ga1 Si3 Si1 108.7 6_556 46_656 ?
Si1 Si3 Si1 108.703(9) 6_556 46_656 ?
Ga1 Si3 Si1 0.0 46_656 46_656 ?
Ga1 Si3 Sr1 169.491(9) 5 33_656 ?
Si1 Si3 Sr1 169.491(9) 5 33_656 ?
Ga1 Si3 Sr1 66.396(6) 45_666 33_656 ?
Si1 Si3 Sr1 66.396(6) 45_666 33_656 ?
Ga1 Si3 Sr1 79.491(9) 6_556 33_656 ?
Si1 Si3 Sr1 79.491(9) 6_556 33_656 ?
Ga1 Si3 Sr1 66.396(6) 46_656 33_656 ?
Si1 Si3 Sr1 66.396(6) 46_656 33_656 ?
Ga1 Si3 Sr1 66.396(6) 5 29_556 ?
Si1 Si3 Sr1 66.396(6) 5 29_556 ?
Ga1 Si3 Sr1 169.491(9) 45_666 29_556 ?
Si1 Si3 Sr1 169.491(9) 45_666 29_556 ?
Ga1 Si3 Sr1 66.396(6) 6_556 29_556 ?
Si1 Si3 Sr1 66.396(6) 6_556 29_556 ?
Ga1 Si3 Sr1 79.491(9) 46_656 29_556 ?
Si1 Si3 Sr1 79.491(9) 46_656 29_556 ?
Sr1 Si3 Sr1 120.0 33_656 29_556 ?
Ga1 Si3 Sr1 66.396(6) 5 5 ?
Si1 Si3 Sr1 66.396(6) 5 5 ?
Ga1 Si3 Sr1 79.491(9) 45_666 5 ?
Si1 Si3 Sr1 79.491(9) 45_666 5 ?
Ga1 Si3 Sr1 66.396(6) 6_556 5 ?
Si1 Si3 Sr1 66.396(6) 6_556 5 ?
Ga1 Si3 Sr1 169.491(9) 46_656 5 ?
Si1 Si3 Sr1 169.491(9) 46_656 5 ?
Sr1 Si3 Sr1 120.0 33_656 5 ?
Sr1 Si3 Sr1 90.0 29_556 5 ?
Ga1 Si3 Sr1 79.491(9) 5 9 ?
Si1 Si3 Sr1 79.491(9) 5 9 ?
Ga1 Si3 Sr1 66.396(6) 45_666 9 ?
Si1 Si3 Sr1 66.396(6) 45_666 9 ?
Ga1 Si3 Sr1 169.491(9) 6_556 9 ?
Si1 Si3 Sr1 169.491(9) 6_556 9 ?
Ga1 Si3 Sr1 66.396(6) 46_656 9 ?
Si1 Si3 Sr1 66.396(6) 46_656 9 ?
Sr1 Si3 Sr1 90.0 33_656 9 ?
Sr1 Si3 Sr1 120.0 29_556 9 ?
Sr1 Si3 Sr1 120.0 5 9 ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_Sr_C_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1898607'
loop_
_audit_author_name
_audit_author_address
'Haruhiko Morito'
;Tohoku University
Japan
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'sodium strontium gallium silicon'
_chemical_name_common            'Type I silicon-gallium clathrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'Ga8.40 Na4.20 Si37.60 Sr3.80'
_chemical_formula_sum            'Ga8.40 Na4.20 Si37.60 Sr3.80'
_chemical_formula_weight         2071.35

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'
Sr Sr -1.5307 3.2498 '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'
Si Si 0.0817 0.0704 '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                   10.3747(3)
_cell_length_b                   10.3747(3)
_cell_length_c                   10.3747(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1116.67(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    5291
_cell_measurement_theta_min      2.777
_cell_measurement_theta_max      28.656

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.080
_exptl_crystal_F_000             977

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.141

_exptl_absorpt_coefficient_mu    10.544
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?

_shelx_estimated_absorpt_T_min   0.249
_shelx_estimated_absorpt_T_max   0.318

_exptl_absorpt_correction_T_min  0.5520
_exptl_absorpt_correction_T_max  0.7472

_diffrn_ambient_temperature      302(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            3777
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.777
_diffrn_reflns_theta_max         28.656
_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             284
_reflns_number_gt                269
_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     
'w=1/[σ²(Fo²)+(0.0129P)²+0.2629P] 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       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         284
_refine_ls_number_parameters     21
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0125
_refine_ls_R_factor_gt           0.0113
_refine_ls_wR_factor_ref         0.0287
_refine_ls_wR_factor_gt          0.0283
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.189
_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 0.0420(4) Uani 0.600(3) 8 d S T P . .
Sr1 Sr 0.2500 0.5000 0.0000 0.0420(4) Uani 0.400(3) 8 d S T P . .
Na2 Na 0.0000 0.0000 0.0000 0.0104(2) Uani 0.300(4) 24 d S T P . .
Sr2 Sr 0.0000 0.0000 0.0000 0.0104(2) Uani 0.700(4) 24 d S T P . .
Si1 Si 0.0000 0.30587(3) 0.11661(3) 0.00834(13) Uani 0.8775(7) 2 d S T P . .
Ga1 Ga 0.0000 0.30587(3) 0.11661(3) 0.00834(13) Uani 0.1225(7) 2 d S T P . .
Si2 Si 0.18454(3) 0.18454(3) 0.18454(3) 0.00800(16) Uani 0.9521(10) 3 d S T P .
.
Ga2 Ga 0.18454(3) 0.18454(3) 0.18454(3) 0.00800(16) Uani 0.0479(10) 3 d S T P .
.
Si3 Si 0.2500 0.0000 0.5000 0.00853(14) Uani 0.218(2) 8 d S T P . .
Ga3 Ga 0.2500 0.0000 0.5000 0.00853(14) Uani 0.782(2) 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 Si1 3.4996(3) . ?
Na1 Ga1 3.4996(3) 26 ?
Na1 Si1 3.4996(3) 26 ?
Na1 Ga1 3.4996(3) 17 ?
Na1 Si1 3.4996(3) 17 ?
Na1 Ga1 3.4996(3) 42_666 ?
Na1 Si1 3.4996(3) 42_666 ?
Na1 Si1 3.4996(3) 25_565 ?
Na1 Ga1 3.4996(3) 25_565 ?
Na1 Ga1 3.4996(3) 18_554 ?
Na1 Si1 3.4996(3) 18_554 ?
Na2 Si2 3.3160(5) . ?
Na2 Ga2 3.3161(5) 25 ?
Na2 Si2 3.3161(5) 25 ?
Na2 Ga2 3.3161(5) 28 ?
Na2 Ga2 3.3161(5) 4 ?
Na2 Ga2 3.3161(5) 27 ?
Na2 Ga2 3.3161(5) 3 ?
Na2 Ga2 3.3161(5) 26 ?
Na2 Ga2 3.3161(5) 2 ?
Na2 Si2 3.3161(5) 28 ?
Na2 Si2 3.3161(5) 4 ?
Si1 Si2 2.3972(3) . ?
Si1 Ga2 2.3972(3) 28 ?
Si1 Si2 2.3972(3) 28 ?
Si1 Ga1 2.4196(7) 26 ?
Si1 Si1 2.4196(7) 26 ?
Si1 Ga3 2.4437(4) 9 ?
Si1 Si3 2.4437(4) 9 ?
Si2 Ga2 2.3526(10) 14 ?
Si2 Si2 2.3526(10) 14 ?
Si2 Ga1 2.3972(3) 9 ?
Si2 Ga1 2.3972(3) 5 ?
Si2 Si1 2.3972(3) 9 ?
Si2 Si1 2.3972(3) 5 ?
Si3 Ga1 2.4437(4) 5 ?
Si3 Si1 2.4437(4) 5 ?
Si3 Ga1 2.4437(4) 45_666 ?
Si3 Si1 2.4437(4) 45_666 ?
Si3 Ga1 2.4437(4) 46_656 ?
Si3 Ga1 2.4437(4) 6_556 ?
Si3 Si1 2.4437(4) 6_556 ?
Si3 Si1 2.4437(4) 46_656 ?
Si3 Sr1 3.66801(11) 29_556 ?
Si3 Sr1 3.66801(11) 33_656 ?
Si3 Sr1 3.66801(11) 5 ?
Si3 Sr1 3.66801(11) 9 ?

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
Si1 Na1 Ga1 40.4 . 26 ?
Si1 Na1 Si1 40.448(11) . 26 ?
Ga1 Na1 Si1 0.0 26 26 ?
Si1 Na1 Ga1 123.3 . 17 ?
Ga1 Na1 Ga1 161.294(11) 26 17 ?
Si1 Na1 Ga1 161.294(11) 26 17 ?
Si1 Na1 Si1 123.317(5) . 17 ?
Ga1 Na1 Si1 161.3 26 17 ?
Si1 Na1 Si1 161.294(11) 26 17 ?
Ga1 Na1 Si1 0.0 17 17 ?
Si1 Na1 Ga1 98.7 . 42_666 ?
Ga1 Na1 Ga1 123.317(5) 26 42_666 ?
Si1 Na1 Ga1 123.317(5) 26 42_666 ?
Ga1 Na1 Ga1 40.447(11) 17 42_666 ?
Si1 Na1 Ga1 40.447(11) 17 42_666 ?
Si1 Na1 Si1 98.706(9) . 42_666 ?
Ga1 Na1 Si1 123.3 26 42_666 ?
Si1 Na1 Si1 123.317(5) 26 42_666 ?
Ga1 Na1 Si1 40.4 17 42_666 ?
Si1 Na1 Si1 40.447(11) 17 42_666 ?
Ga1 Na1 Si1 0.0 42_666 42_666 ?
Si1 Na1 Si1 84.344(8) . 25_565 ?
Ga1 Na1 Si1 70.3 26 25_565 ?
Si1 Na1 Si1 70.273(10) 26 25_565 ?
Ga1 Na1 Si1 123.3 17 25_565 ?
Si1 Na1 Si1 123.317(5) 17 25_565 ?
Ga1 Na1 Si1 161.3 42_666 25_565 ?
Si1 Na1 Si1 161.294(11) 42_666 25_565 ?
Si1 Na1 Ga1 84.3 . 25_565 ?
Ga1 Na1 Ga1 70.273(10) 26 25_565 ?
Si1 Na1 Ga1 70.273(10) 26 25_565 ?
Ga1 Na1 Ga1 123.317(5) 17 25_565 ?
Si1 Na1 Ga1 123.317(5) 17 25_565 ?
Ga1 Na1 Ga1 161.294(11) 42_666 25_565 ?
Si1 Na1 Ga1 161.294(11) 42_666 25_565 ?
Si1 Na1 Ga1 0.0 25_565 25_565 ?
Si1 Na1 Ga1 161.3 . 18_554 ?
Ga1 Na1 Ga1 123.317(5) 26 18_554 ?
Si1 Na1 Ga1 123.317(5) 26 18_554 ?
Ga1 Na1 Ga1 70.273(10) 17 18_554 ?
Si1 Na1 Ga1 70.273(10) 17 18_554 ?
Ga1 Na1 Ga1 84.344(8) 42_666 18_554 ?
Si1 Na1 Ga1 84.344(8) 42_666 18_554 ?
Si1 Na1 Ga1 98.706(9) 25_565 18_554 ?
Ga1 Na1 Ga1 98.706(9) 25_565 18_554 ?
Si1 Na1 Si1 161.294(11) . 18_554 ?
Ga1 Na1 Si1 123.3 26 18_554 ?
Si1 Na1 Si1 123.317(5) 26 18_554 ?
Ga1 Na1 Si1 70.3 17 18_554 ?
Si1 Na1 Si1 70.273(10) 17 18_554 ?
Ga1 Na1 Si1 84.3 42_666 18_554 ?
Si1 Na1 Si1 84.344(8) 42_666 18_554 ?
Si1 Na1 Si1 98.706(9) 25_565 18_554 ?
Ga1 Na1 Si1 98.7 25_565 18_554 ?
Ga1 Na1 Si1 0.0 18_554 18_554 ?
Si2 Na2 Ga2 180.0 . 25 ?
Si2 Na2 Si2 180.000(16) . 25 ?
Ga2 Na2 Si2 0.0 25 25 ?
Si2 Na2 Ga2 70.5 . 28 ?
Ga2 Na2 Ga2 109.5 25 28 ?
Si2 Na2 Ga2 109.5 25 28 ?
Si2 Na2 Ga2 109.5 . 4 ?
Ga2 Na2 Ga2 70.5 25 4 ?
Si2 Na2 Ga2 70.5 25 4 ?
Ga2 Na2 Ga2 180.0 28 4 ?
Si2 Na2 Ga2 70.5 . 27 ?
Ga2 Na2 Ga2 109.5 25 27 ?
Si2 Na2 Ga2 109.5 25 27 ?
Ga2 Na2 Ga2 109.5 28 27 ?
Ga2 Na2 Ga2 70.5 4 27 ?
Si2 Na2 Ga2 109.5 . 3 ?
Ga2 Na2 Ga2 70.5 25 3 ?
Si2 Na2 Ga2 70.5 25 3 ?
Ga2 Na2 Ga2 70.5 28 3 ?
Ga2 Na2 Ga2 109.5 4 3 ?
Ga2 Na2 Ga2 180.0 27 3 ?
Si2 Na2 Ga2 70.5 . 26 ?
Ga2 Na2 Ga2 109.5 25 26 ?
Si2 Na2 Ga2 109.5 25 26 ?
Ga2 Na2 Ga2 109.5 28 26 ?
Ga2 Na2 Ga2 70.5 4 26 ?
Ga2 Na2 Ga2 109.5 27 26 ?
Ga2 Na2 Ga2 70.5 3 26 ?
Si2 Na2 Ga2 109.5 . 2 ?
Ga2 Na2 Ga2 70.5 25 2 ?
Si2 Na2 Ga2 70.5 25 2 ?
Ga2 Na2 Ga2 70.5 28 2 ?
Ga2 Na2 Ga2 109.5 4 2 ?
Ga2 Na2 Ga2 70.5 27 2 ?
Ga2 Na2 Ga2 109.5 3 2 ?
Ga2 Na2 Ga2 180.000(16) 26 2 ?
Si2 Na2 Si2 70.5 . 28 ?
Ga2 Na2 Si2 109.5 25 28 ?
Si2 Na2 Si2 109.5 25 28 ?
Ga2 Na2 Si2 0.0 28 28 ?
Ga2 Na2 Si2 180.0 4 28 ?
Ga2 Na2 Si2 109.5 27 28 ?
Ga2 Na2 Si2 70.5 3 28 ?
Ga2 Na2 Si2 109.5 26 28 ?
Ga2 Na2 Si2 70.5 2 28 ?
Si2 Na2 Si2 109.5 . 4 ?
Ga2 Na2 Si2 70.5 25 4 ?
Si2 Na2 Si2 70.5 25 4 ?
Ga2 Na2 Si2 180.0 28 4 ?
Ga2 Na2 Si2 0.0 4 4 ?
Ga2 Na2 Si2 70.5 27 4 ?
Ga2 Na2 Si2 109.5 3 4 ?
Ga2 Na2 Si2 70.5 26 4 ?
Ga2 Na2 Si2 109.5 2 4 ?
Si2 Na2 Si2 180.0 28 4 ?
Si2 Si1 Ga2 106.0 . 28 ?
Si2 Si1 Si2 106.005(18) . 28 ?
Ga2 Si1 Si2 0.0 28 28 ?
Si2 Si1 Ga1 107.096(10) . 26 ?
Ga2 Si1 Ga1 107.097(10) 28 26 ?
Si2 Si1 Ga1 107.097(10) 28 26 ?
Si2 Si1 Si1 107.096(10) . 26 ?
Ga2 Si1 Si1 107.097(10) 28 26 ?
Si2 Si1 Si1 107.097(10) 28 26 ?
Ga1 Si1 Si1 0.0 26 26 ?
Si2 Si1 Ga3 105.444(15) . 9 ?
Ga2 Si1 Ga3 105.443(15) 28 9 ?
Si2 Si1 Ga3 105.443(15) 28 9 ?
Ga1 Si1 Ga3 124.494(8) 26 9 ?
Si1 Si1 Ga3 124.494(8) 26 9 ?
Si2 Si1 Si3 105.444(15) . 9 ?
Ga2 Si1 Si3 105.443(15) 28 9 ?
Si2 Si1 Si3 105.443(15) 28 9 ?
Ga1 Si1 Si3 124.494(8) 26 9 ?
Si1 Si1 Si3 124.494(8) 26 9 ?
Ga3 Si1 Si3 0.0 9 9 ?
Si2 Si1 Na2 67.299(13) . . ?
Ga2 Si1 Na2 67.300(14) 28 . ?
Si2 Si1 Na2 67.300(14) 28 . ?
Ga1 Si1 Na2 69.130(6) 26 . ?
Si1 Si1 Na2 69.130(6) 26 . ?
Ga3 Si1 Na2 166.376(14) 9 . ?
Si3 Si1 Na2 166.376(14) 9 . ?
Si2 Si1 Na1 79.159(6) . . ?
Ga2 Si1 Na1 174.707(12) 28 . ?
Si2 Si1 Na1 174.707(12) 28 . ?
Ga1 Si1 Na1 69.776(5) 26 . ?
Si1 Si1 Na1 69.776(5) 26 . ?
Ga3 Si1 Na1 73.825(7) 9 . ?
Si3 Si1 Na1 73.825(7) 9 . ?
Na2 Si1 Na1 114.495(7) . . ?
Ga2 Si2 Si2 0.0 14 14 ?
Ga2 Si2 Ga1 109.128(14) 14 9 ?
Si2 Si2 Ga1 109.128(14) 14 9 ?
Ga2 Si2 Ga1 109.128(14) 14 5 ?
Si2 Si2 Ga1 109.128(14) 14 5 ?
Ga1 Si2 Ga1 109.812(13) 9 5 ?
Ga2 Si2 Si1 109.128(14) 14 9 ?
Si2 Si2 Si1 109.128(14) 14 9 ?
Ga1 Si2 Si1 0.0 9 9 ?
Ga1 Si2 Si1 109.8 5 9 ?
Ga2 Si2 Si1 109.128(14) 14 5 ?
Si2 Si2 Si1 109.128(14) 14 5 ?
Ga1 Si2 Si1 109.8 9 5 ?
Ga1 Si2 Si1 0.0 5 5 ?
Si1 Si2 Si1 109.812(13) 9 5 ?
Ga2 Si2 Si1 109.128(14) 14 . ?
Si2 Si2 Si1 109.128(14) 14 . ?
Ga1 Si2 Si1 109.8 9 . ?
Ga1 Si2 Si1 109.8 5 . ?
Si1 Si2 Si1 109.813(13) 9 . ?
Si1 Si2 Si1 109.812(13) 5 . ?
Ga2 Si2 Na2 180.00(3) 14 . ?
Si2 Si2 Na2 180.00(3) 14 . ?
Ga1 Si2 Na2 70.872(14) 9 . ?
Ga1 Si2 Na2 70.872(14) 5 . ?
Si1 Si2 Na2 70.872(14) 9 . ?
Si1 Si2 Na2 70.872(14) 5 . ?
Si1 Si2 Na2 70.872(14) . . ?
Ga1 Si3 Si1 0.0 5 5 ?
Ga1 Si3 Ga1 108.706(8) 5 45_666 ?
Si1 Si3 Ga1 108.706(8) 5 45_666 ?
Ga1 Si3 Si1 108.7 5 45_666 ?
Si1 Si3 Si1 108.706(8) 5 45_666 ?
Ga1 Si3 Si1 0.0 45_666 45_666 ?
Ga1 Si3 Ga1 108.705(8) 5 46_656 ?
Si1 Si3 Ga1 108.705(8) 5 46_656 ?
Ga1 Si3 Ga1 111.014(16) 45_666 46_656 ?
Si1 Si3 Ga1 111.014(16) 45_666 46_656 ?
Ga1 Si3 Ga1 111.014(16) 5 6_556 ?
Si1 Si3 Ga1 111.014(16) 5 6_556 ?
Ga1 Si3 Ga1 108.705(8) 45_666 6_556 ?
Si1 Si3 Ga1 108.705(8) 45_666 6_556 ?
Ga1 Si3 Ga1 108.705(8) 46_656 6_556 ?
Ga1 Si3 Si1 111.0 5 6_556 ?
Si1 Si3 Si1 111.014(16) 5 6_556 ?
Ga1 Si3 Si1 108.7 45_666 6_556 ?
Si1 Si3 Si1 108.705(8) 45_666 6_556 ?
Ga1 Si3 Si1 108.7 46_656 6_556 ?
Ga1 Si3 Si1 0.0 6_556 6_556 ?
Ga1 Si3 Si1 108.7 5 46_656 ?
Si1 Si3 Si1 108.705(8) 5 46_656 ?
Ga1 Si3 Si1 111.0 45_666 46_656 ?
Si1 Si3 Si1 111.014(16) 45_666 46_656 ?
Ga1 Si3 Si1 0.0 46_656 46_656 ?
Ga1 Si3 Si1 108.7 6_556 46_656 ?
Si1 Si3 Si1 108.705(8) 6_556 46_656 ?
Ga1 Si3 Sr1 66.394(5) 5 29_556 ?
Si1 Si3 Sr1 66.394(5) 5 29_556 ?
Ga1 Si3 Sr1 169.493(8) 45_666 29_556 ?
Si1 Si3 Sr1 169.493(8) 45_666 29_556 ?
Ga1 Si3 Sr1 79.493(8) 46_656 29_556 ?
Ga1 Si3 Sr1 66.394(5) 6_556 29_556 ?
Si1 Si3 Sr1 66.394(5) 6_556 29_556 ?
Si1 Si3 Sr1 79.493(8) 46_656 29_556 ?
Ga1 Si3 Sr1 169.493(8) 5 33_656 ?
Si1 Si3 Sr1 169.493(8) 5 33_656 ?
Ga1 Si3 Sr1 66.394(5) 45_666 33_656 ?
Si1 Si3 Sr1 66.394(5) 45_666 33_656 ?
Ga1 Si3 Sr1 66.394(5) 46_656 33_656 ?
Ga1 Si3 Sr1 79.493(8) 6_556 33_656 ?
Si1 Si3 Sr1 79.493(8) 6_556 33_656 ?
Si1 Si3 Sr1 66.394(5) 46_656 33_656 ?
Sr1 Si3 Sr1 120.0 29_556 33_656 ?
Ga1 Si3 Sr1 66.394(5) 5 5 ?
Si1 Si3 Sr1 66.394(5) 5 5 ?
Ga1 Si3 Sr1 79.493(8) 45_666 5 ?
Si1 Si3 Sr1 79.493(8) 45_666 5 ?
Ga1 Si3 Sr1 169.493(8) 46_656 5 ?
Ga1 Si3 Sr1 66.394(5) 6_556 5 ?
Si1 Si3 Sr1 66.394(5) 6_556 5 ?
Si1 Si3 Sr1 169.493(8) 46_656 5 ?
Sr1 Si3 Sr1 90.0 29_556 5 ?
Sr1 Si3 Sr1 120.0 33_656 5 ?
Ga1 Si3 Sr1 79.493(8) 5 9 ?
Si1 Si3 Sr1 79.493(8) 5 9 ?
Ga1 Si3 Sr1 66.394(5) 45_666 9 ?
Si1 Si3 Sr1 66.394(5) 45_666 9 ?
Ga1 Si3 Sr1 66.394(5) 46_656 9 ?
Ga1 Si3 Sr1 169.493(8) 6_556 9 ?
Si1 Si3 Sr1 169.493(8) 6_556 9 ?
Si1 Si3 Sr1 66.394(5) 46_656 9 ?
Sr1 Si3 Sr1 120.0 29_556 9 ?
Sr1 Si3 Sr1 90.0 33_656 9 ?
Sr1 Si3 Sr1 120.0 5 9 ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.062

