# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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 2234185'
loop_
_audit_author_name
_audit_author_address
Wu
;hebei univeristy
China
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al3 Ca La S7'
_chemical_formula_weight         484.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

_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'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   9.4861(16)
_cell_length_b                   9.4861(16)
_cell_length_c                   6.1824(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     556.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    1508
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      26.86

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.891
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   0.6201
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    5.788
_shelx_estimated_absorpt_T_min   0.6201
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4492
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         27.475
_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             696
_reflns_number_gt                645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+4.9031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 239 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         696
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
La1 La 0.15243(8) 0.34757(8) -0.0036(2) 0.0213(4) Uani 0.5 2 d S T P . .
Ca1 Ca 0.15243(8) 0.34757(8) -0.0036(2) 0.0213(4) Uani 0.5 2 d S T P . .
Al1 Al 0.000000 0.000000 0.500000 0.0202(11) Uani 1 4 d S T P . .
Al2 Al 0.1469(3) 0.6469(3) -0.5457(6) 0.0233(9) Uani 1 2 d S T P . .
S1 S 0.1420(3) 0.6420(3) -0.1936(5) 0.0226(7) Uani 1 2 d S T P . .
S2 S -0.0808(4) 0.1600(3) 0.2688(4) 0.0400(8) Uani 1 1 d . . . . .
S3 S 0.000000 0.500000 0.3013(9) 0.063(3) Uani 1 4 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
La1 0.0205(4) 0.0205(4) 0.0230(6) 0.0013(4) -0.0013(4) 0.0018(5)
Ca1 0.0205(4) 0.0205(4) 0.0230(6) 0.0013(4) -0.0013(4) 0.0018(5)
Al1 0.0225(16) 0.0225(16) 0.016(2) 0.000 0.000 0.000
Al2 0.0254(12) 0.0254(12) 0.0192(18) 0.0037(12) 0.0037(12) 0.006(2)
S1 0.0254(10) 0.0254(10) 0.0170(14) -0.0003(9) -0.0003(9) -0.0024(17)
S2 0.068(2) 0.0262(14) 0.0252(12) -0.0057(12) -0.0119(13) 0.0203(14)
S3 0.085(4) 0.085(4) 0.019(3) 0.000 0.000 -0.065(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
La1 S3 2.781(4) . ?
La1 S1 3.015(4) 4_655 ?
La1 S2 3.016(3) 3 ?
La1 S2 3.016(3) 6 ?
La1 S1 3.032(3) 2_565 ?
La1 S1 3.032(3) . ?
La1 S2 3.301(4) . ?
La1 S2 3.301(4) 7 ?
La1 La1 4.090(2) 2_565 ?
Al1 S2 2.221(3) 3_556 ?
Al1 S2 2.221(3) 2 ?
Al1 S2 2.221(3) 4_556 ?
Al1 S2 2.221(3) . ?
Al2 S1 2.178(5) . ?
Al2 S3 2.186(5) 1_554 ?
Al2 S2 2.250(4) 2_564 ?
Al2 S2 2.250(4) 7_554 ?

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
S3 La1 S1 113.48(11) . 4_655 ?
S3 La1 S2 144.80(6) . 3 ?
S1 La1 S2 70.24(8) 4_655 3 ?
S3 La1 S2 144.80(6) . 6 ?
S1 La1 S2 70.24(8) 4_655 6 ?
S2 La1 S2 70.38(11) 3 6 ?
S3 La1 S1 76.51(9) . 2_565 ?
S1 La1 S1 140.67(5) 4_655 2_565 ?
S2 La1 S1 80.71(8) 3 2_565 ?
S2 La1 S1 124.27(10) 6 2_565 ?
S3 La1 S1 76.51(9) . . ?
S1 La1 S1 140.67(5) 4_655 . ?
S2 La1 S1 124.27(10) 3 . ?
S2 La1 S1 80.71(8) 6 . ?
S1 La1 S1 77.88(12) 2_565 . ?
S3 La1 S2 65.54(6) . . ?
S1 La1 S2 83.03(6) 4_655 . ?
S2 La1 S2 80.87(10) 3 . ?
S2 La1 S2 145.77(5) 6 . ?
S1 La1 S2 66.28(8) 2_565 . ?
S1 La1 S2 132.25(7) . . ?
S3 La1 S2 65.54(6) . 7 ?
S1 La1 S2 83.03(6) 4_655 7 ?
S2 La1 S2 145.77(5) 3 7 ?
S2 La1 S2 80.87(10) 6 7 ?
S1 La1 S2 132.25(7) 2_565 7 ?
S1 La1 S2 66.28(8) . 7 ?
S2 La1 S2 117.52(10) . 7 ?
S3 La1 La1 42.66(9) . 2_565 ?
S1 La1 La1 156.15(6) 4_655 2_565 ?
S2 La1 La1 127.60(6) 3 2_565 ?
S2 La1 La1 127.60(6) 6 2_565 ?
S1 La1 La1 47.59(5) 2_565 2_565 ?
S1 La1 La1 47.59(5) . 2_565 ?
S2 La1 La1 84.67(5) . 2_565 ?
S2 La1 La1 84.67(5) 7 2_565 ?
S2 Al1 S2 114.45(8) 3_556 2 ?
S2 Al1 S2 99.92(14) 3_556 4_556 ?
S2 Al1 S2 114.45(8) 2 4_556 ?
S2 Al1 S2 114.45(8) 3_556 . ?
S2 Al1 S2 99.92(14) 2 . ?
S2 Al1 S2 114.45(8) 4_556 . ?
S1 Al2 S3 114.0(3) . 1_554 ?
S1 Al2 S2 121.37(14) . 2_564 ?
S3 Al2 S2 96.94(18) 1_554 2_564 ?
S1 Al2 S2 121.37(14) . 7_554 ?
S3 Al2 S2 96.94(18) 1_554 7_554 ?
S2 Al2 S2 101.2(2) 2_564 7_554 ?
Al2 S1 La1 112.15(19) . 3_565 ?
Al2 S1 La1 113.95(14) . . ?
La1 S1 La1 114.71(8) 3_565 . ?
Al2 S1 La1 113.95(14) . 2_565 ?
La1 S1 La1 114.71(8) 3_565 2_565 ?
La1 S1 La1 84.82(10) . 2_565 ?
Al1 S2 Al2 108.94(14) . 2_566 ?
Al1 S2 La1 128.53(15) . 4 ?
Al2 S2 La1 93.60(13) 2_566 4 ?
Al1 S2 La1 117.73(13) . . ?
Al2 S2 La1 90.46(16) 2_566 . ?
La1 S2 La1 107.33(8) 4 . ?
Al2 S3 Al2 128.7(3) 1_556 2_566 ?
Al2 S3 La1 107.06(9) 1_556 2_565 ?
Al2 S3 La1 107.06(9) 2_566 2_565 ?
Al2 S3 La1 107.06(9) 1_556 . ?
Al2 S3 La1 107.06(9) 2_566 . ?
La1 S3 La1 94.67(18) 2_565 . ?

_refine_diff_density_max         1.463
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.176

_shelx_res_file                  
;
TITL 1 in P-42(1)m
    1.res
    created by SHELXL-2016/6 at 10:43:42 on 28-May-2021
CELL 0.71073   9.4861   9.4861   6.1824  90.000  90.000  90.000
ZERR    2.00   0.0016   0.0016   0.0013   0.000   0.000   0.000
LATT -1
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SYMM 0.5-X, 0.5+Y, -Z
SYMM 0.5+X, 0.5-Y, -Z
SYMM 0.5-Y, 0.5-X, Z
SYMM 0.5+Y, 0.5+X, Z
SFAC Al S  Ca La
UNIT 6 14 2 2
L.S. 20
ACTA
BOND
FMAP 2
PLAN 5
EADP La1 Ca1
exyz La1 Ca1
TEMP 26.850
WGHT    0.034800    4.903100
EXTI    0.004990
FVAR       0.19900
MOLE 1
LA1   4    0.152434    0.347566   -0.003585    10.25000    0.02045    0.02045 =
         0.02296    0.00131   -0.00131    0.00183
CA1   3    0.152434    0.347566   -0.003585    10.25000    0.02045    0.02045 =
         0.02296    0.00131   -0.00131    0.00183
AL1   1    0.000000    0.000000    0.500000    10.25000    0.02251    0.02251 =
         0.01555    0.00000    0.00000    0.00000
AL2   1    0.146861    0.646861   -0.545697    10.50000    0.02539    0.02539 =
         0.01920    0.00365    0.00365    0.00564
S1    2    0.142044    0.642044   -0.193615    10.50000    0.02536    0.02536 =
         0.01699   -0.00025   -0.00025   -0.00238
S2    2   -0.080800    0.160041    0.268838    11.00000    0.06846    0.02620 =
         0.02523   -0.00567   -0.01195    0.02032
S3    2    0.000000    0.500000    0.301260    10.25000    0.08508    0.08508 =
         0.01915    0.00000    0.00000   -0.06463
HKLF 4




REM  1 in P-42(1)m
REM R1 =  0.0399 for     645 Fo > 4sig(Fo)  and  0.0442 for all     696 data
REM     35 parameters refined using      0 restraints

END

WGHT      0.0330      4.8774

REM Highest difference peak  1.463,  deepest hole -1.009,  1-sigma level  0.176
Q1    1  -0.1575  0.1431  0.3384  11.00000  0.05    1.46
Q2    1   0.2351  0.3708 -0.0193  11.00000  0.05    1.43
Q3    1   0.1547  0.3453  0.4935  10.50000  0.05    0.96
Q4    1   0.1318  0.1545  0.3321  11.00000  0.05    0.56
Q5    1   0.1617  0.3383  0.0555  10.50000  0.05    0.56
;
_shelx_res_checksum              94420
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2234186'
loop_
_audit_author_name
_audit_author_address
Wu
;hebei univeristy
China
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al3 La S7 Sr'
_chemical_formula_weight         531.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

_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'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   9.5854(16)
_cell_length_b                   9.5854(16)
_cell_length_c                   6.2319(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     572.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2022
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.085
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   0.6041
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    9.784
_shelx_estimated_absorpt_T_min   0.6041
_shelx_estimated_absorpt_T_max   0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5457
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         27.474
_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             712
_reflns_number_gt                678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0109P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0018(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 256 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         712
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0375
_refine_ls_wR_factor_gt          0.0369
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
La1 La 0.15590(3) 0.34410(3) 0.51013(9) 0.01793(15) Uani 0.5 2 d S T P . .
Sr1 Sr 0.15590(3) 0.34410(3) 0.51013(9) 0.01793(15) Uani 0.5 2 d S T P . .
Al1 Al 0.14805(15) 0.64805(15) 0.0437(3) 0.0160(4) Uani 1 2 d S T P . .
Al2 Al 0.000000 0.000000 0.000000 0.0138(5) Uani 1 4 d S T P . .
S1 S 0.000000 0.500000 0.1926(4) 0.0243(6) Uani 1 4 d S T P . .
S2 S 0.14251(14) 0.64251(14) 0.6946(3) 0.0193(4) Uani 1 2 d S T P . .
S3 S -0.08083(15) 0.16012(14) 0.2275(2) 0.0223(3) Uani 1 1 d . . . . .

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
La1 0.01665(17) 0.01665(17) 0.0205(3) 0.00005(19) -0.00005(19) 0.0031(2)
Sr1 0.01665(17) 0.01665(17) 0.0205(3) 0.00005(19) -0.00005(19) 0.0031(2)
Al1 0.0169(6) 0.0169(6) 0.0142(10) -0.0005(6) -0.0005(6) 0.0042(10)
Al2 0.0135(8) 0.0135(8) 0.0145(14) 0.000 0.000 0.000
S1 0.0280(10) 0.0280(10) 0.0170(14) 0.000 0.000 -0.0146(12)
S2 0.0224(6) 0.0224(6) 0.0131(8) 0.0009(5) 0.0009(5) -0.0007(9)
S3 0.0327(7) 0.0152(6) 0.0189(6) 0.0009(6) 0.0057(6) 0.0075(6)

_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
La1 S1 2.895(2) . ?
La1 S3 3.0074(14) 6_556 ?
La1 S3 3.0074(14) 3_556 ?
La1 S2 3.0158(19) 4_656 ?
La1 S2 3.0854(14) . ?
La1 S2 3.0854(14) 2_565 ?
La1 S3 3.3708(15) . ?
La1 S3 3.3708(15) 7 ?
La1 La1 4.2267(11) 2_565 ?
Al1 S2 2.177(2) 1_554 ?
Al1 S1 2.211(2) . ?
Al1 S3 2.2601(18) 7 ?
Al1 S3 2.2601(18) 2_565 ?
Al2 S3 2.2283(13) 4 ?
Al2 S3 2.2283(13) 3 ?
Al2 S3 2.2283(13) 2 ?
Al2 S3 2.2283(13) . ?

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
S1 La1 S3 144.26(3) . 6_556 ?
S1 La1 S3 144.26(3) . 3_556 ?
S3 La1 S3 71.44(5) 6_556 3_556 ?
S1 La1 S2 111.85(6) . 4_656 ?
S3 La1 S2 71.56(4) 6_556 4_656 ?
S3 La1 S2 71.56(4) 3_556 4_656 ?
S1 La1 S2 75.80(4) . . ?
S3 La1 S2 81.07(4) 6_556 . ?
S3 La1 S2 125.16(5) 3_556 . ?
S2 La1 S2 141.10(3) 4_656 . ?
S1 La1 S2 75.80(4) . 2_565 ?
S3 La1 S2 125.16(5) 6_556 2_565 ?
S3 La1 S2 81.07(4) 3_556 2_565 ?
S2 La1 S2 141.10(3) 4_656 2_565 ?
S2 La1 S2 77.53(6) . 2_565 ?
S1 La1 S3 64.24(3) . . ?
S3 La1 S3 147.35(2) 6_556 . ?
S3 La1 S3 81.62(5) 3_556 . ?
S2 La1 S3 82.82(3) 4_656 . ?
S2 La1 S3 130.67(4) . . ?
S2 La1 S3 65.94(4) 2_565 . ?
S1 La1 S3 64.24(3) . 7 ?
S3 La1 S3 81.62(5) 6_556 7 ?
S3 La1 S3 147.35(2) 3_556 7 ?
S2 La1 S3 82.82(3) 4_656 7 ?
S2 La1 S3 65.95(4) . 7 ?
S2 La1 S3 130.67(4) 2_565 7 ?
S3 La1 S3 115.55(5) . 7 ?
S1 La1 La1 43.12(4) . 2_565 ?
S3 La1 La1 127.07(3) 6_556 2_565 ?
S3 La1 La1 127.07(3) 3_556 2_565 ?
S2 La1 La1 154.97(3) 4_656 2_565 ?
S2 La1 La1 46.77(2) . 2_565 ?
S2 La1 La1 46.77(2) 2_565 2_565 ?
S3 La1 La1 83.91(2) . 2_565 ?
S3 La1 La1 83.91(2) 7 2_565 ?
S2 Al1 S1 112.83(12) 1_554 . ?
S2 Al1 S3 121.29(7) 1_554 7 ?
S1 Al1 S3 97.27(8) . 7 ?
S2 Al1 S3 121.29(7) 1_554 2_565 ?
S1 Al1 S3 97.27(8) . 2_565 ?
S3 Al1 S3 101.95(10) 7 2_565 ?
S3 Al2 S3 100.99(7) 4 3 ?
S3 Al2 S3 113.87(4) 4 2 ?
S3 Al2 S3 113.87(4) 3 2 ?
S3 Al2 S3 113.87(4) 4 . ?
S3 Al2 S3 113.87(4) 3 . ?
S3 Al2 S3 100.99(7) 2 . ?
Al1 S1 Al1 130.38(16) . 2_565 ?
Al1 S1 La1 106.67(4) . 2_565 ?
Al1 S1 La1 106.67(4) 2_565 2_565 ?
Al1 S1 La1 106.67(4) . . ?
Al1 S1 La1 106.67(4) 2_565 . ?
La1 S1 La1 93.76(8) 2_565 . ?
Al1 S2 La1 113.05(9) 1_556 3_566 ?
Al1 S2 La1 113.20(7) 1_556 2_565 ?
La1 S2 La1 114.19(4) 3_566 2_565 ?
Al1 S2 La1 113.20(6) 1_556 . ?
La1 S2 La1 114.19(4) 3_566 . ?
La1 S2 La1 86.47(5) 2_565 . ?
Al2 S3 Al1 109.70(7) . 2_565 ?
Al2 S3 La1 128.93(6) . 4_556 ?
Al1 S3 La1 92.71(6) 2_565 4_556 ?
Al2 S3 La1 117.31(5) . . ?
Al1 S3 La1 91.78(7) 2_565 . ?
La1 S3 La1 106.72(4) 4_556 . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.092

_shelx_res_file                  
;
TITL 1 in P-42(1)m
    1.res
    created by SHELXL-2016/6 at 10:59:33 on 28-May-2021
CELL 0.71073   9.5854   9.5854   6.2319  90.000  90.000  90.000
ZERR    2.00   0.0016   0.0016   0.0018   0.000   0.000   0.000
LATT -1
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SYMM 0.5-X, 0.5+Y, -Z
SYMM 0.5+X, 0.5-Y, -Z
SYMM 0.5-Y, 0.5-X, Z
SYMM 0.5+Y, 0.5+X, Z
SFAC Al S  Sr La
UNIT 6 14 2 2
L.S. 20
ACTA
BOND
FMAP 2
PLAN 5
eadp La1 Sr1
exyz La1 Sr1
TEMP 26.850
WGHT    0.010900
EXTI    0.001778
FVAR       0.16248
MOLE 1
LA1   4    0.155901    0.344099    0.510131    10.25000    0.01665    0.01665 =
         0.02050    0.00005   -0.00005    0.00312
SR1   3    0.155901    0.344099    0.510131    10.25000    0.01665    0.01665 =
         0.02050    0.00005   -0.00005    0.00312
AL1   1    0.148048    0.648048    0.043688    10.50000    0.01693    0.01693 =
         0.01425   -0.00051   -0.00051    0.00421
AL2   1    0.000000    0.000000    0.000000    10.25000    0.01345    0.01345 =
         0.01450    0.00000    0.00000    0.00000
S1    2    0.000000    0.500000    0.192557    10.25000    0.02804    0.02804 =
         0.01695    0.00000    0.00000   -0.01456
S2    2    0.142506    0.642506    0.694587    10.50000    0.02239    0.02239 =
         0.01308    0.00085    0.00085   -0.00067
S3    2   -0.080827    0.160120    0.227463    11.00000    0.03275    0.01524 =
         0.01892    0.00091    0.00566    0.00749
HKLF 4




REM  1 in P-42(1)m
REM R1 =  0.0202 for     678 Fo > 4sig(Fo)  and  0.0234 for all     712 data
REM     35 parameters refined using      0 restraints

END

WGHT      0.0109      0.0000

REM Highest difference peak  0.672,  deepest hole -0.320,  1-sigma level  0.092
Q1    1   0.1579  0.3421 -0.0079  10.50000  0.05    0.67
Q2    1  -0.1570  0.1331  0.1594  11.00000  0.05    0.46
Q3    1   0.0000  0.5000  0.6251  10.25000  0.05    0.35
Q4    1   0.1292  0.3708  0.4968  10.50000  0.05    0.33
Q5    1   0.2325  0.6685  0.7010  11.00000  0.05    0.33
;
_shelx_res_checksum              17249
