# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2449074'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_audit_creation_date             2025-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga2 In3 S8, K'
_chemical_formula_sum            'Ga2 In3 K S8'
_chemical_formula_weight         779.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   7.7243(3)
_cell_length_b                   7.7243(3)
_cell_length_c                   6.2204(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     321.42(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.013
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5096
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.6827.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.027
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2319
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.963
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                263
_reflns_number_total             265
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.102(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+1.5455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 1.0000 0.0000 0.5000 0.0543(13) Uani 1 12 d S T P . .
In1 In 0.5000 0.0000 1.0000 0.0114(3) Uani 1 4 d S T P . .
Ga1 Ga 0.66667 0.33333 0.59760(15) 0.0079(4) Uani 1 6 d S T P . .
S1 S 0.66667 0.33333 0.2346(4) 0.0084(5) Uani 1 6 d S T P . .
S2 S 0.82064(11) 0.17936(11) 0.7614(3) 0.0098(4) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
K1 0.0549(19) 0.0549(19) 0.053(3) 0.000 0.000 0.0274(10)
In1 0.0120(4) 0.0087(4) 0.0123(4) 0.00337(18) 0.00169(9) 0.0044(2)
Ga1 0.0101(4) 0.0101(4) 0.0035(5) 0.000 0.000 0.0050(2)
S1 0.0100(7) 0.0100(7) 0.0052(10) 0.000 0.000 0.0050(3)
S2 0.0105(5) 0.0105(5) 0.0096(7) -0.0007(2) 0.0007(2) 0.0062(5)

_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
K1 S2 2.8986(14) 9_546 ?
K1 S2 2.8986(14) 7_756 ?
K1 S2 2.8986(14) 3_765 ?
K1 S2 2.8986(14) 8_666 ?
K1 S2 2.8986(14) 2_645 ?
K1 S2 2.8987(14) . ?
In1 S1 2.6649(13) 7_656 ?
In1 S1 2.6649(13) 1_556 ?
In1 S2 2.6125(10) 7_657 ?
In1 S2 2.6125(10) 3_665 ?
In1 S2 2.6125(10) . ?
In1 S2 2.6125(10) 9_547 ?
Ga1 S1 2.258(2) . ?
Ga1 S2 2.2982(16) . ?
Ga1 S2 2.2982(16) 2_655 ?
Ga1 S2 2.2982(16) 3_665 ?
S1 In1 2.6649(13) 1_554 ?
S1 In1 2.6649(13) 2_654 ?
S1 In1 2.6649(13) 3_664 ?
S2 In1 2.6125(10) 2_655 ?

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
S2 K1 S2 180.00(5) 9_546 3_765 ?
S2 K1 S2 180.00(4) 2_645 8_666 ?
S2 K1 S2 91.60(4) 9_546 8_666 ?
S2 K1 S2 91.60(4) 7_756 8_666 ?
S2 K1 S2 180.00(2) 7_756 . ?
S2 K1 S2 91.60(4) 2_645 . ?
S2 K1 S2 88.40(4) 9_546 2_645 ?
S2 K1 S2 91.60(4) 9_546 7_756 ?
S2 K1 S2 91.60(4) 3_765 2_645 ?
S2 K1 S2 88.40(4) 9_546 . ?
S2 K1 S2 88.40(5) 8_666 . ?
S2 K1 S2 88.40(4) 3_765 7_756 ?
S2 K1 S2 91.60(4) 3_765 . ?
S2 K1 S2 88.40(5) 3_765 8_666 ?
S2 K1 S2 88.40(4) 7_756 2_645 ?
S1 In1 S1 180.0 1_556 7_656 ?
S2 In1 S1 94.20(4) 3_665 7_656 ?
S2 In1 S1 94.20(4) 7_657 1_556 ?
S2 In1 S1 85.80(4) 9_547 7_656 ?
S2 In1 S1 85.80(4) 7_657 7_656 ?
S2 In1 S1 85.80(4) . 1_556 ?
S2 In1 S1 94.20(4) . 7_656 ?
S2 In1 S1 94.20(4) 9_547 1_556 ?
S2 In1 S1 85.80(4) 3_665 1_556 ?
S2 In1 S2 180.0 9_547 3_665 ?
S2 In1 S2 86.14(7) 9_547 7_657 ?
S2 In1 S2 180.0 . 7_657 ?
S2 In1 S2 93.86(7) . 9_547 ?
S2 In1 S2 93.86(7) 3_665 7_657 ?
S2 In1 S2 86.14(7) . 3_665 ?
S1 Ga1 S2 116.32(4) . . ?
S1 Ga1 S2 116.32(4) . 3_665 ?
S1 Ga1 S2 116.32(4) . 2_655 ?
S2 Ga1 S2 101.84(5) . 3_665 ?
S2 Ga1 S2 101.84(5) . 2_655 ?
S2 Ga1 S2 101.84(5) 2_655 3_665 ?
In1 S1 In1 92.88(6) 1_554 2_654 ?
In1 S1 In1 92.88(6) 1_554 3_664 ?
In1 S1 In1 92.88(6) 2_654 3_664 ?
Ga1 S1 In1 123.20(4) . 3_664 ?
Ga1 S1 In1 123.20(4) . 2_654 ?
Ga1 S1 In1 123.20(4) . 1_554 ?
In1 S2 K1 128.18(3) 2_655 . ?
In1 S2 K1 128.18(3) . . ?
In1 S2 In1 95.32(5) 2_655 . ?
Ga1 S2 K1 119.56(7) . . ?
Ga1 S2 In1 85.85(4) . . ?
Ga1 S2 In1 85.85(4) . 2_655 ?

_shelx_res_file                  
;
    a.res created by SHELXL-2014/7

TITL a_a.res in P-3m1
REM Old TITL a in P-3m1 #164
REM SHELXT solution in P-3m1
REM R1 0.101, Rweak 0.004, Alpha 0.018, Orientation as input
REM Formula found by SHELXT: S8 K Ga2 In3
CELL 0.71073 7.7243 7.7243 6.2204 90 90 120
ZERR 1 0.0003 0.0003 0.0004 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SFAC Ga In K S
UNIT 2 3 1 8

L.S. 20
PLAN  5
TEMP 0
CONF
list 4
MORE -1
fmap 2
acta
OMIT -3 52
OMIT -2 4 0
OMIT -1 2 2
OMIT -1 3 1
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>

WGHT    0.031400    1.545500
EXTI    0.101500
FVAR       0.72825
K1    3    1.000000    0.000000    0.500000    10.08333    0.05487    0.05487 =
         0.05314    0.00000    0.00000    0.02744
IN1   2    0.500000    0.000000    1.000000    10.25000    0.01199    0.00873 =
         0.01230    0.00337    0.00169    0.00437
GA1   1    0.666667    0.333333    0.597605    10.16667    0.01008    0.01008 =
         0.00347    0.00000    0.00000    0.00504
S1    4    0.666667    0.333333    0.234605    10.16667    0.01003    0.01003 =
         0.00523    0.00000    0.00000    0.00501
S2    4    0.820639    0.179361    0.761398    10.50000    0.01052    0.01052 =
         0.00963   -0.00072    0.00072    0.00620
HKLF 4

REM  a_a.res in P-3m1
REM R1 =  0.0225 for     263 Fo > 4sig(Fo)  and  0.0226 for all     265 data
REM     20 parameters refined using      0 restraints

END

WGHT      0.0313      1.5518

REM Highest difference peak  0.665,  deepest hole -1.353,  1-sigma level  0.216
Q1    1   1.1229  0.2458  0.7239  10.50000  0.05    0.66
Q2    1   1.1583  0.3165  0.7742  10.50000  0.05    0.65
Q3    1   1.1139  0.3554  0.7374  11.00000  0.05    0.62
Q4    1   0.6667  0.3333 -0.0463  10.16667  0.05    0.57
Q5    1   0.9206 -0.1589  0.4124  10.50000  0.05    0.44
;
_shelx_res_checksum              19420
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nasc3ga2s8
_database_code_depnum_ccdc_archive 'CCDC 2449075'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga2 S8 Sc3, Na'
_chemical_formula_sum            ' Na Ga2 Sc3 S8 '
_chemical_formula_weight         553.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   7.6307(3)
_cell_length_b                   7.6307(3)
_cell_length_c                   6.1118(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     308.20(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4294
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.220
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0682 before and 0.0341 after correction.
The Ratio of minimum to maximum transmission is 0.8057.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.984
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4887
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.106
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                338
_reflns_number_total             340
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.083(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0096
_refine_ls_R_factor_gt           0.0095
_refine_ls_restrained_S_all      1.291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0116P)²+0.0601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0258
_refine_ls_wR_factor_ref         0.0258
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ga1 Ga 0.66667 0.33333 0.39747(3) 0.00978(9) Uani 1 6 d S T P . .
Sc1 Sc 0.5000 0.0000 0.0000 0.00932(10) Uani 1 4 d S T P . .
S1 S 0.66667 0.33333 0.76784(8) 0.00843(11) Uani 1 6 d S T P . .
S2 S 0.35580(4) 0.17790(2) 0.23651(5) 0.00999(9) Uani 1 2 d S T P . .
Na1 Na 0.0000 0.0000 0.5000 0.0172(3) Uani 1 12 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.01153(11) 0.01153(11) 0.00627(13) 0.000 0.000 0.00577(5)
Sc1 0.01014(13) 0.00762(15) 0.00935(17) -0.00068(10) -0.00034(5) 0.00381(8)
S1 0.00979(15) 0.00979(15) 0.0057(2) 0.000 0.000 0.00489(8)
S2 0.00895(15) 0.01068(12) 0.00977(16) 0.00069(5) 0.00139(10) 0.00447(7)
Na1 0.0174(4) 0.0174(4) 0.0169(6) 0.000 0.000 0.0087(2)

_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
Ga1 Sc1 3.27925(19) 2_655 ?
Ga1 Sc1 3.27925(18) 3_665 ?
Ga1 Sc1 3.27925(19) . ?
Ga1 S1 2.2637(5) . ?
Ga1 S2 2.2777(3) . ?
Ga1 S2 2.2777(3) 3_665 ?
Ga1 S2 2.2777(3) 2_655 ?
Sc1 Ga1 3.27924(19) 7_655 ?
Sc1 S1 2.6202(3) 7_656 ?
Sc1 S1 2.6202(3) 1_554 ?
Sc1 S2 2.5762(2) . ?
Sc1 S2 2.5762(2) 7_655 ?
Sc1 S2 2.5762(2) 8 ?
Sc1 S2 2.5762(2) 2_655 ?
S1 Sc1 2.6202(3) 1_556 ?
S1 Sc1 2.6202(3) 2_656 ?
S1 Sc1 2.6202(3) 3_666 ?
S2 Sc1 2.5762(2) 3_665 ?
S2 Na1 2.8499(3) . ?
Na1 S2 2.8499(3) 8_556 ?
Na1 S2 2.8499(3) 7_556 ?
Na1 S2 2.8499(3) 2 ?
Na1 S2 2.8499(3) 9_556 ?
Na1 S2 2.8499(3) 3 ?

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
Sc1 Ga1 Sc1 71.146(5) . 3_665 ?
Sc1 Ga1 Sc1 71.146(5) . 2_655 ?
Sc1 Ga1 Sc1 71.146(5) 2_655 3_665 ?
S1 Ga1 Sc1 137.799(3) . 3_665 ?
S1 Ga1 Sc1 137.799(3) . 2_655 ?
S1 Ga1 Sc1 137.799(3) . . ?
S1 Ga1 S2 115.589(9) . 2_655 ?
S1 Ga1 S2 115.589(9) . . ?
S1 Ga1 S2 115.589(9) . 3_665 ?
S2 Ga1 Sc1 51.473(6) . . ?
S2 Ga1 Sc1 51.473(6) 2_655 2_655 ?
S2 Ga1 Sc1 106.612(11) 2_655 3_665 ?
S2 Ga1 Sc1 51.473(6) 2_655 . ?
S2 Ga1 Sc1 106.612(11) 3_665 . ?
S2 Ga1 Sc1 106.613(11) . 2_655 ?
S2 Ga1 Sc1 51.473(6) 3_665 2_655 ?
S2 Ga1 Sc1 51.473(6) 3_665 3_665 ?
S2 Ga1 Sc1 51.473(6) . 3_665 ?
S2 Ga1 S2 102.720(11) . 3_665 ?
S2 Ga1 S2 102.720(11) 2_655 . ?
S2 Ga1 S2 102.720(11) 2_655 3_665 ?
Ga1 Sc1 Ga1 180.0 7_655 . ?
S1 Sc1 Ga1 80.586(9) 1_554 . ?
S1 Sc1 Ga1 99.414(9) 7_656 . ?
S1 Sc1 Ga1 80.586(9) 7_656 7_655 ?
S1 Sc1 Ga1 99.414(9) 1_554 7_655 ?
S1 Sc1 S1 180.0 1_554 7_656 ?
S2 Sc1 Ga1 43.764(7) . . ?
S2 Sc1 Ga1 43.764(7) 8 7_655 ?
S2 Sc1 Ga1 136.236(7) 8 . ?
S2 Sc1 Ga1 43.765(7) 7_655 7_655 ?
S2 Sc1 Ga1 136.236(7) . 7_655 ?
S2 Sc1 Ga1 43.764(7) 2_655 . ?
S2 Sc1 Ga1 136.236(7) 7_655 . ?
S2 Sc1 Ga1 136.236(7) 2_655 7_655 ?
S2 Sc1 S1 94.578(8) 8 1_554 ?
S2 Sc1 S1 94.577(8) 7_655 1_554 ?
S2 Sc1 S1 94.577(9) . 7_656 ?
S2 Sc1 S1 94.578(8) 2_655 7_656 ?
S2 Sc1 S1 85.423(8) 7_655 7_656 ?
S2 Sc1 S1 85.422(8) 2_655 1_554 ?
S2 Sc1 S1 85.423(8) . 1_554 ?
S2 Sc1 S1 85.422(8) 8 7_656 ?
S2 Sc1 S2 92.644(14) 2_655 7_655 ?
S2 Sc1 S2 180.0 7_655 . ?
S2 Sc1 S2 180.0 8 2_655 ?
S2 Sc1 S2 87.356(14) 8 7_655 ?
S2 Sc1 S2 87.355(14) 2_655 . ?
S2 Sc1 S2 92.645(14) 8 . ?
Ga1 S1 Sc1 122.787(9) . 3_666 ?
Ga1 S1 Sc1 122.787(9) . 2_656 ?
Ga1 S1 Sc1 122.787(9) . 1_556 ?
Sc1 S1 Sc1 93.448(12) 2_656 3_666 ?
Sc1 S1 Sc1 93.448(12) 2_656 1_556 ?
Sc1 S1 Sc1 93.448(12) 1_556 3_666 ?
Ga1 S2 Sc1 84.763(9) . 3_665 ?
Ga1 S2 Sc1 84.763(9) . . ?
Ga1 S2 Na1 120.003(13) . . ?
Sc1 S2 Sc1 95.549(10) . 3_665 ?
Sc1 S2 Na1 128.480(6) . . ?
Sc1 S2 Na1 128.480(6) 3_665 . ?
S2 Na1 S2 88.796(9) 8_556 . ?
S2 Na1 S2 91.204(9) 3 . ?
S2 Na1 S2 180.0 8_556 2 ?
S2 Na1 S2 180.0 7_556 . ?
S2 Na1 S2 88.796(9) 9_556 . ?
S2 Na1 S2 88.796(9) 3 7_556 ?
S2 Na1 S2 91.204(9) 8_556 7_556 ?
S2 Na1 S2 88.796(9) 3 8_556 ?
S2 Na1 S2 88.796(9) 9_556 2 ?
S2 Na1 S2 180.0 9_556 3 ?
S2 Na1 S2 91.204(9) 2 . ?
S2 Na1 S2 91.204(9) 3 2 ?
S2 Na1 S2 91.204(9) 9_556 8_556 ?
S2 Na1 S2 91.204(9) 9_556 7_556 ?
S2 Na1 S2 88.796(9) 2 7_556 ?

_shelx_res_file                  
;
    nasc3ga2s8.res created by SHELXL-2014/7

TITL nasc3ga2s8_a.res in P-3m1
REM Old TITL NaSc3Ga2S8 in P-3m1
REM SHELXT solution in P-3m1
REM R1 0.047, Rweak 0.007, Alpha 0.041, Orientation as input
REM Formula found by SHELXT: Na S8 Sc3 Ga2
CELL 0.71073 7.6307 7.6307 6.1118 90 90 120
ZERR 1 0.0003 0.0003 0.0003 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SFAC Ga Na S Sc
UNIT 2 1 8 3

L.S. 20 0 0
PLAN  5
TEMP 0
CONF
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\NaSc3Ga2S8.hkl">
REM </olex2.extras>

WGHT    0.011600    0.060100
EXTI    0.082957
FVAR       0.96278
GA1   1    0.666667    0.333333    0.397467    10.16667    0.01153    0.01153 =
         0.00627    0.00000    0.00000    0.00577
SC1   4    0.500000    0.000000    0.000000    10.25000    0.01014    0.00762 =
         0.00935   -0.00068   -0.00034    0.00381
S1    3    0.666667    0.333333    0.767845    10.16667    0.00979    0.00979 =
         0.00570    0.00000    0.00000    0.00489
S2    3    0.355801    0.177901    0.236506    10.50000    0.00895    0.01068 =
         0.00977    0.00069    0.00139    0.00447
NA1   2    0.000000    0.000000    0.500000    10.08333    0.01738    0.01738 =
         0.01689    0.00000    0.00000    0.00869
HKLF 4

REM  nasc3ga2s8_a.res in P-3m1
REM R1 =  0.0095 for     338 Fo > 4sig(Fo)  and  0.0096 for all     340 data
REM     20 parameters refined using      0 restraints

END

WGHT      0.0109      0.0591

REM Highest difference peak  0.406,  deepest hole -0.253,  1-sigma level  0.052
Q1    1   0.0000  0.0000  0.0000  10.08333  0.05    0.41
Q2    1   0.2645  0.1322  0.2692  10.50000  0.05    0.19
Q3    1   0.5191  0.2596  0.2442  10.50000  0.05    0.19
Q4    1   0.3329  0.1665  0.5780  10.50000  0.05    0.19
Q5    1   0.7153  0.2847  0.8671  10.50000  0.05    0.16
;
_shelx_res_checksum              66634
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2449076'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga2 Sc3 Se8, Na'
_chemical_formula_sum            'Ga2 Na Sc3 Se8'
_chemical_formula_weight         928.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   7.9489(4)
_cell_length_b                   7.9489(4)
_cell_length_c                   6.4065(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     350.56(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    25.923
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1341 before and 0.0414 after correction.
The Ratio of minimum to maximum transmission is 0.5264.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.400
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3702
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.075
_diffrn_reflns_theta_min         2.959
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                357
_reflns_number_total             377
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0148(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0129
_refine_ls_restrained_S_all      1.249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+0.1167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0302
_refine_ls_wR_factor_ref         0.0307
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Se1 Se 0.33333 0.66667 0.76685(5) 0.00908(10) Uani 1 6 d S T P . .
Se2 Se 0.65026(3) 0.82513(2) 0.23565(4) 0.01099(9) Uani 1 2 d S T P . .
Ga1 Ga 0.33333 0.66667 0.39265(6) 0.01125(13) Uani 1 6 d S T P . .
Sc1 Sc 0.5000 1.0000 0.0000 0.01047(15) Uani 1 4 d S T P . .
Na1 Na 1.0000 1.0000 0.5000 0.0192(5) Uani 1 12 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se1 0.01035(14) 0.01035(14) 0.00655(18) 0.000 0.000 0.00518(7)
Se2 0.00939(13) 0.01131(12) 0.01164(15) -0.00095(4) -0.00190(8) 0.00470(7)
Ga1 0.01302(16) 0.01302(16) 0.0077(2) 0.000 0.000 0.00651(8)
Sc1 0.0111(2) 0.0086(3) 0.0109(3) 0.0008(2) 0.00042(10) 0.00431(14)
Na1 0.0196(8) 0.0196(8) 0.0185(11) 0.000 0.000 0.0098(4)

_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
Se1 Ga1 2.3973(5) . ?
Se1 Sc1 2.7380(2) 2_666 ?
Se1 Sc1 2.7380(2) 3_566 ?
Se1 Sc1 2.7380(2) 1_556 ?
Se2 Ga1 2.4024(3) . ?
Se2 Sc1 2.70152(19) 3_565 ?
Se2 Sc1 2.70152(19) . ?
Se2 Na1 2.9436(3) . ?
Ga1 Se2 2.4023(3) 2_665 ?
Ga1 Se2 2.4024(3) 3_565 ?
Sc1 Se1 2.7379(2) 7_676 ?
Sc1 Se1 2.7379(2) 1_554 ?
Sc1 Se2 2.70154(19) 7_675 ?
Sc1 Se2 2.70150(19) 8_565 ?
Sc1 Se2 2.70150(19) 2_665 ?
Na1 Se2 2.9436(3) 3_675 ?
Na1 Se2 2.9436(3) 2_765 ?
Na1 Se2 2.9436(3) 9_656 ?
Na1 Se2 2.9436(3) 8_566 ?
Na1 Se2 2.9436(3) 7_776 ?

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 Se1 Sc1 123.061(6) . 1_556 ?
Ga1 Se1 Sc1 123.061(6) . 2_666 ?
Ga1 Se1 Sc1 123.061(6) . 3_566 ?
Sc1 Se1 Sc1 93.072(9) 1_556 2_666 ?
Sc1 Se1 Sc1 93.072(9) 2_666 3_566 ?
Sc1 Se1 Sc1 93.072(9) 1_556 3_566 ?
Ga1 Se2 Sc1 83.469(8) . . ?
Ga1 Se2 Sc1 83.469(8) . 3_565 ?
Ga1 Se2 Na1 120.127(14) . . ?
Sc1 Se2 Sc1 94.715(8) 3_565 . ?
Sc1 Se2 Na1 129.397(5) . . ?
Sc1 Se2 Na1 129.397(5) 3_565 . ?
Se1 Ga1 Se2 114.751(11) . 2_665 ?
Se1 Ga1 Se2 114.751(11) . . ?
Se1 Ga1 Se2 114.751(10) . 3_565 ?
Se2 Ga1 Se2 103.714(12) 2_665 3_565 ?
Se2 Ga1 Se2 103.713(12) . 3_565 ?
Se2 Ga1 Se2 103.714(12) 2_665 . ?
Se1 Sc1 Se1 180.0 7_676 1_554 ?
Se2 Sc1 Se1 93.934(7) 8_565 1_554 ?
Se2 Sc1 Se1 86.067(7) 7_675 7_676 ?
Se2 Sc1 Se1 86.066(7) 2_665 1_554 ?
Se2 Sc1 Se1 93.933(7) 7_675 1_554 ?
Se2 Sc1 Se1 86.067(7) . 1_554 ?
Se2 Sc1 Se1 93.934(7) 2_665 7_676 ?
Se2 Sc1 Se1 93.933(7) . 7_676 ?
Se2 Sc1 Se1 86.066(7) 8_565 7_676 ?
Se2 Sc1 Se2 91.245(10) 2_665 7_675 ?
Se2 Sc1 Se2 88.755(10) 8_565 7_675 ?
Se2 Sc1 Se2 88.754(10) 2_665 . ?
Se2 Sc1 Se2 180.0 8_565 2_665 ?
Se2 Sc1 Se2 91.246(10) 8_565 . ?
Se2 Sc1 Se2 180.0 . 7_675 ?
Se2 Na1 Se2 180.0 7_776 . ?
Se2 Na1 Se2 89.800(7) 9_656 2_765 ?
Se2 Na1 Se2 90.200(7) 9_656 8_566 ?
Se2 Na1 Se2 90.201(7) 7_776 9_656 ?
Se2 Na1 Se2 90.200(7) 7_776 8_566 ?
Se2 Na1 Se2 89.800(7) . 9_656 ?
Se2 Na1 Se2 180.0 2_765 8_566 ?
Se2 Na1 Se2 89.799(7) 7_776 3_675 ?
Se2 Na1 Se2 90.200(7) 3_675 2_765 ?
Se2 Na1 Se2 90.200(7) . 3_675 ?
Se2 Na1 Se2 89.800(7) . 8_566 ?
Se2 Na1 Se2 180.0 9_656 3_675 ?
Se2 Na1 Se2 89.800(7) 3_675 8_566 ?
Se2 Na1 Se2 89.800(7) 7_776 2_765 ?
Se2 Na1 Se2 90.200(7) . 2_765 ?

_shelx_res_file                  
;
    1.res created by SHELXL-2014/7

TITL 1_a.res in P-3m1
REM Old TITL 1 in P-3m1
REM SHELXT solution in P-3m1
REM R1 0.054, Rweak 0.002, Alpha 0.028, Orientation as input
REM Formula found by SHELXT: Na Sc3 Ga2 Se8
CELL 0.71073 7.9489 7.9489 6.4065 90 90 120
ZERR 1 0.0004 0.0004 0.0004 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SFAC Ga Na Sc Se
UNIT 2 1 3 8

L.S. 4 0 0
PLAN  1
SIZE 0.05 0.03 0.02
TEMP 19.85
CONF
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.011500    0.116700
EXTI    0.014805
FVAR       0.48488
SE1   4    0.333333    0.666667    0.766855    10.16667    0.01035    0.01035 =
         0.00655    0.00000    0.00000    0.00518
SE2   4    0.650257    0.825129    0.235654    10.50000    0.00939    0.01131 =
         0.01164   -0.00095   -0.00190    0.00470
GA1   1    0.333333    0.666667    0.392650    10.16667    0.01302    0.01302 =
         0.00772    0.00000    0.00000    0.00651
SC1   3    0.500000    1.000000    0.000000    10.25000    0.01106    0.00862 =
         0.01092    0.00084    0.00042    0.00431
NA1   2    1.000000    1.000000    0.500000    10.08333    0.01959    0.01959 =
         0.01850    0.00000    0.00000    0.00980
HKLF 4

REM  1_a.res in P-3m1
REM R1 =  0.0129 for     357 Fo > 4sig(Fo)  and  0.0144 for all     377 data
REM     20 parameters refined using      0 restraints

END

WGHT      0.0115      0.1167

REM Highest difference peak  0.392,  deepest hole -0.382,  1-sigma level  0.085
Q1    1   0.6237  0.8119  0.1192  10.50000  0.05    0.39
;
_shelx_res_checksum              94246
_olex2_submission_special_instructions 'No special instructions were received'
