# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 2204428'
loop_
_audit_author_name
_audit_author_address
'Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al Li5 Se4'
_chemical_formula_weight         377.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   6.545(3)
_cell_length_b                   8.233(4)
_cell_length_c                   7.184(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.149(6)
_cell_angle_gamma                90
_cell_volume                     387.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    809
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.99

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    3.239
_exptl_crystal_F_000             328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    18.949
_shelx_estimated_absorpt_T_min   0.132
_shelx_estimated_absorpt_T_max   0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4366
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2866
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_full        24.988
_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             736
_reflns_number_gt                656
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0653P)²+1.1947P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         736
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_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
Al1 Al 0.1328(5) 0.250000 0.6721(5) 0.0179(8) Uani 1 2 d S T P . .
Se1 Se 0.25720(16) 0.250000 0.36010(16) 0.0165(4) Uani 1 2 d S T P . .
Se2 Se -0.23401(16) 0.250000 0.67552(15) 0.0152(4) Uani 1 2 d S T P . .
Se3 Se 0.25928(11) 0.48636(9) 0.82908(11) 0.0155(3) Uani 1 1 d . . . . .
Li1 Li 0.138(2) 0.4869(14) 0.164(2) 0.016(3) Uani 1 1 d . . . . .
Li2 Li 0.515(4) 0.250000 0.977(3) 0.045(6) Uani 1 2 d S T P . .
Li3 Li -0.150(3) 0.250000 0.328(3) 0.020(4) Uani 1 2 d S T P . .
Li4 Li 0.500000 0.500000 0.500000 0.037(6) Uani 1 2 d S . 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
Al1 Se1 2.387(4) . ?
Al1 Se3 2.396(2) . ?
Al1 Se3 2.396(2) 4_565 ?
Al1 Se2 2.401(4) . ?
Al1 Li1 3.039(14) 2_546 ?
Al1 Li1 3.039(14) 3_566 ?
Al1 Li3 3.08(2) . ?
Se1 Li1 2.530(13) 4_565 ?
Se1 Li1 2.530(13) . ?
Se1 Li3 2.67(2) . ?
Se1 Li4 2.7863(11) . ?
Se1 Li4 2.7863(11) 2_646 ?
Se2 Li1 2.534(12) 3_566 ?
Se2 Li1 2.534(12) 2_546 ?
Se2 Li3 2.555(19) . ?
Se2 Li2 2.72(3) 1_455 ?
Se2 Li4 2.9743(11) 2_546 ?
Se2 Li4 2.9743(11) 1_455 ?
Se3 Li1 2.533(14) 1_556 ?
Se3 Li3 2.550(10) 3_566 ?
Se3 Li1 2.609(14) 3_566 ?
Se3 Li2 2.776(16) . ?
Se3 Li4 2.8467(12) . ?
Se3 Li2 2.971(15) 3_667 ?
Li1 Li3 2.96(2) . ?
Li1 Li1 2.97(3) 3_565 ?
Li1 Li2 3.30(2) 3_666 ?
Li1 Li4 3.383(15) . ?
Li1 Li2 3.42(2) 1_554 ?
Li2 Li3 3.34(3) 1_656 ?
Li3 Li4 3.320(15) 2_546 ?
Li3 Li4 3.320(15) 1_455 ?

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
Se1 Al1 Se3 108.90(10) . . ?
Se1 Al1 Se3 108.90(10) . 4_565 ?
Se3 Al1 Se3 108.63(14) . 4_565 ?
Se1 Al1 Se2 110.69(14) . . ?
Se3 Al1 Se2 109.84(9) . . ?
Se3 Al1 Se2 109.84(9) 4_565 . ?
Se1 Al1 Li1 124.4(3) . 2_546 ?
Se3 Al1 Li1 126.7(3) . 2_546 ?
Se3 Al1 Li1 55.9(3) 4_565 2_546 ?
Se2 Al1 Li1 54.0(3) . 2_546 ?
Se1 Al1 Li1 124.4(3) . 3_566 ?
Se3 Al1 Li1 55.9(3) . 3_566 ?
Se3 Al1 Li1 126.7(3) 4_565 3_566 ?
Se2 Al1 Li1 54.0(3) . 3_566 ?
Li1 Al1 Li1 90.9(5) 2_546 3_566 ?
Se1 Al1 Li3 56.9(4) . . ?
Se3 Al1 Li3 125.68(7) . . ?
Se3 Al1 Li3 125.68(7) 4_565 . ?
Se2 Al1 Li3 53.8(4) . . ?
Li1 Al1 Li3 87.8(4) 2_546 . ?
Li1 Al1 Li3 87.8(4) 3_566 . ?
Al1 Se1 Li1 114.7(3) . 4_565 ?
Al1 Se1 Li1 114.7(3) . . ?
Li1 Se1 Li1 100.8(6) 4_565 . ?
Al1 Se1 Li3 74.8(4) . . ?
Li1 Se1 Li3 69.3(4) 4_565 . ?
Li1 Se1 Li3 69.3(4) . . ?
Al1 Se1 Li4 81.77(6) . . ?
Li1 Se1 Li4 161.0(3) 4_565 . ?
Li1 Se1 Li4 78.9(3) . . ?
Li3 Se1 Li4 126.73(16) . . ?
Al1 Se1 Li4 81.77(6) . 2_646 ?
Li1 Se1 Li4 78.9(3) 4_565 2_646 ?
Li1 Se1 Li4 161.0(3) . 2_646 ?
Li3 Se1 Li4 126.73(16) . 2_646 ?
Li4 Se1 Li4 95.24(5) . 2_646 ?
Al1 Se2 Li1 76.0(3) . 3_566 ?
Al1 Se2 Li1 76.0(3) . 2_546 ?
Li1 Se2 Li1 117.5(6) 3_566 2_546 ?
Al1 Se2 Li3 76.8(5) . . ?
Li1 Se2 Li3 113.0(4) 3_566 . ?
Li1 Se2 Li3 113.0(4) 2_546 . ?
Al1 Se2 Li2 127.9(5) . 1_455 ?
Li1 Se2 Li2 77.7(4) 3_566 1_455 ?
Li1 Se2 Li2 77.7(4) 2_546 1_455 ?
Li3 Se2 Li2 155.3(6) . 1_455 ?
Al1 Se2 Li4 125.44(5) . 2_546 ?
Li1 Se2 Li4 158.4(3) 3_566 2_546 ?
Li1 Se2 Li4 75.3(3) 2_546 2_546 ?
Li3 Se2 Li4 73.4(3) . 2_546 ?
Li2 Se2 Li4 89.1(3) 1_455 2_546 ?
Al1 Se2 Li4 125.44(5) . 1_455 ?
Li1 Se2 Li4 75.3(3) 3_566 1_455 ?
Li1 Se2 Li4 158.4(3) 2_546 1_455 ?
Li3 Se2 Li4 73.4(3) . 1_455 ?
Li2 Se2 Li4 89.1(3) 1_455 1_455 ?
Li4 Se2 Li4 87.58(4) 2_546 1_455 ?
Al1 Se3 Li1 109.8(3) . 1_556 ?
Al1 Se3 Li3 112.7(4) . 3_566 ?
Li1 Se3 Li3 109.3(5) 1_556 3_566 ?
Al1 Se3 Li1 74.6(3) . 3_566 ?
Li1 Se3 Li1 70.4(5) 1_556 3_566 ?
Li3 Se3 Li1 70.0(5) 3_566 3_566 ?
Al1 Se3 Li2 79.5(3) . . ?
Li1 Se3 Li2 80.1(6) 1_556 . ?
Li3 Se3 Li2 159.2(6) 3_566 . ?
Li1 Se3 Li2 130.6(5) 3_566 . ?
Al1 Se3 Li4 80.34(9) . . ?
Li1 Se3 Li4 164.5(3) 1_556 . ?
Li3 Se3 Li4 75.7(4) 3_566 . ?
Li1 Se3 Li4 124.5(3) 3_566 . ?
Li2 Se3 Li4 90.6(5) . . ?
Al1 Se3 Li2 170.1(4) . 3_667 ?
Li1 Se3 Li2 73.2(6) 1_556 3_667 ?
Li3 Se3 Li2 74.0(5) 3_566 3_667 ?
Li1 Se3 Li2 115.0(5) 3_566 3_667 ?
Li2 Se3 Li2 91.95(8) . 3_667 ?
Li4 Se3 Li2 94.9(5) . 3_667 ?
Se1 Li1 Se3 115.5(5) . 1_554 ?
Se1 Li1 Se2 109.2(5) . 3_566 ?
Se3 Li1 Se2 110.8(5) 1_554 3_566 ?
Se1 Li1 Se3 111.1(5) . 3_566 ?
Se3 Li1 Se3 109.6(5) 1_554 3_566 ?
Se2 Li1 Se3 99.5(4) 3_566 3_566 ?
Se1 Li1 Li3 57.6(4) . . ?
Se3 Li1 Li3 125.5(6) 1_554 . ?
Se2 Li1 Li3 122.6(7) 3_566 . ?
Se3 Li1 Li3 54.1(4) 3_566 . ?
Se1 Li1 Li1 133.2(7) . 3_565 ?
Se3 Li1 Li1 56.0(5) 1_554 3_565 ?
Se2 Li1 Li1 116.7(6) 3_566 3_565 ?
Se3 Li1 Li1 53.6(4) 3_566 3_565 ?
Li3 Li1 Li1 88.8(7) . 3_565 ?
Se1 Li1 Al1 120.8(5) . 3_566 ?
Se3 Li1 Al1 123.7(5) 1_554 3_566 ?
Se2 Li1 Al1 50.0(2) 3_566 3_566 ?
Se3 Li1 Al1 49.5(3) 3_566 3_566 ?
Li3 Li1 Al1 86.7(5) . 3_566 ?
Li1 Li1 Al1 84.4(6) 3_565 3_566 ?
Se1 Li1 Li2 117.7(6) . 3_666 ?
Se3 Li1 Li2 59.5(5) 1_554 3_666 ?
Se2 Li1 Li2 53.7(4) 3_566 3_666 ?
Se3 Li1 Li2 129.6(5) 3_566 3_666 ?
Li3 Li1 Li2 173.8(9) . 3_666 ?
Li1 Li1 Li2 97.3(7) 3_565 3_666 ?
Al1 Li1 Li2 93.1(4) 3_566 3_666 ?
Se1 Li1 Li4 53.9(3) . . ?
Se3 Li1 Li4 117.2(5) 1_554 . ?
Se2 Li1 Li4 58.3(3) 3_566 . ?
Se3 Li1 Li4 132.8(5) 3_566 . ?
Li3 Li1 Li4 100.4(6) . . ?
Li1 Li1 Li4 170.8(7) 3_565 . ?
Al1 Li1 Li4 96.2(4) 3_566 . ?
Li2 Li1 Li4 73.5(5) 3_666 . ?
Se1 Li1 Li2 63.7(4) . 1_554 ?
Se3 Li1 Li2 53.0(4) 1_554 1_554 ?
Se2 Li1 Li2 119.1(6) 3_566 1_554 ?
Se3 Li1 Li2 140.9(6) 3_566 1_554 ?
Li3 Li1 Li2 104.0(5) . 1_554 ?
Li1 Li1 Li2 99.7(7) 3_565 1_554 ?
Al1 Li1 Li2 168.6(5) 3_566 1_554 ?
Li2 Li1 Li2 75.9(3) 3_666 1_554 ?
Li4 Li1 Li2 78.1(5) . 1_554 ?
Se2 Li2 Se3 93.5(6) 1_655 . ?
Se2 Li2 Se3 93.5(6) 1_655 4_565 ?
Se3 Li2 Se3 89.0(6) . 4_565 ?
Se2 Li2 Se3 94.2(6) 1_655 3_667 ?
Se3 Li2 Se3 88.05(8) . 3_667 ?
Se3 Li2 Se3 172.0(10) 4_565 3_667 ?
Se2 Li2 Se3 94.2(6) 1_655 2_647 ?
Se3 Li2 Se3 172.0(10) . 2_647 ?
Se3 Li2 Se3 88.05(8) 4_565 2_647 ?
Se3 Li2 Se3 93.9(6) 3_667 2_647 ?
Se2 Li2 Li1 48.6(4) 1_655 3_666 ?
Se3 Li2 Li1 80.7(4) . 3_666 ?
Se3 Li2 Li1 139.3(9) 4_565 3_666 ?
Se3 Li2 Li1 47.3(3) 3_667 3_666 ?
Se3 Li2 Li1 106.3(7) 2_647 3_666 ?
Se2 Li2 Li1 48.6(4) 1_655 2_646 ?
Se3 Li2 Li1 139.3(9) . 2_646 ?
Se3 Li2 Li1 80.7(4) 4_565 2_646 ?
Se3 Li2 Li1 106.3(7) 3_667 2_646 ?
Se3 Li2 Li1 47.3(3) 2_647 2_646 ?
Li1 Li2 Li1 82.1(7) 3_666 2_646 ?
Se2 Li2 Li3 101.8(8) 1_655 1_656 ?
Se3 Li2 Li3 133.1(4) . 1_656 ?
Se3 Li2 Li3 133.1(4) 4_565 1_656 ?
Se3 Li2 Li3 47.2(3) 3_667 1_656 ?
Se3 Li2 Li3 47.2(3) 2_647 1_656 ?
Li1 Li2 Li3 77.3(5) 3_666 1_656 ?
Li1 Li2 Li3 77.3(5) 2_646 1_656 ?
Se2 Li2 Li1 138.5(5) 1_655 4_566 ?
Se3 Li2 Li1 96.6(7) . 4_566 ?
Se3 Li2 Li1 46.8(4) 4_565 4_566 ?
Se3 Li2 Li1 126.2(8) 3_667 4_566 ?
Se3 Li2 Li1 76.0(4) 2_647 4_566 ?
Li1 Li2 Li1 172.7(7) 3_666 4_566 ?
Li1 Li2 Li1 104.1(3) 2_646 4_566 ?
Li3 Li2 Li1 100.2(7) 1_656 4_566 ?
Se2 Li2 Li1 138.5(5) 1_655 1_556 ?
Se3 Li2 Li1 46.8(4) . 1_556 ?
Se3 Li2 Li1 96.6(7) 4_565 1_556 ?
Se3 Li2 Li1 76.0(4) 3_667 1_556 ?
Se3 Li2 Li1 126.2(8) 2_647 1_556 ?
Li1 Li2 Li1 104.1(3) 3_666 1_556 ?
Li1 Li2 Li1 172.7(7) 2_646 1_556 ?
Li3 Li2 Li1 100.2(7) 1_656 1_556 ?
Li1 Li2 Li1 69.5(6) 4_566 1_556 ?
Se3 Li3 Se3 116.7(7) 2_546 3_566 ?
Se3 Li3 Se2 111.9(5) 2_546 . ?
Se3 Li3 Se2 111.9(5) 3_566 . ?
Se3 Li3 Se1 108.4(5) 2_546 . ?
Se3 Li3 Se1 108.4(5) 3_566 . ?
Se2 Li3 Se1 97.7(6) . . ?
Se3 Li3 Li1 55.9(3) 2_546 4_565 ?
Se3 Li3 Li1 124.1(8) 3_566 4_565 ?
Se2 Li3 Li1 122.0(6) . 4_565 ?
Se1 Li3 Li1 53.1(5) . 4_565 ?
Se3 Li3 Li1 124.1(8) 2_546 . ?
Se3 Li3 Li1 55.9(3) 3_566 . ?
Se2 Li3 Li1 122.0(6) . . ?
Se1 Li3 Li1 53.1(5) . . ?
Li1 Li3 Li1 82.4(8) 4_565 . ?
Se3 Li3 Al1 121.5(4) 2_546 . ?
Se3 Li3 Al1 121.5(4) 3_566 . ?
Se2 Li3 Al1 49.4(3) . . ?
Se1 Li3 Al1 48.4(3) . . ?
Li1 Li3 Al1 86.5(6) 4_565 . ?
Li1 Li3 Al1 86.5(6) . . ?
Se3 Li3 Li4 56.2(3) 2_546 2_546 ?
Se3 Li3 Li4 119.9(7) 3_566 2_546 ?
Se2 Li3 Li4 59.1(3) . 2_546 ?
Se1 Li3 Li4 131.1(4) . 2_546 ?
Li1 Li3 Li4 100.4(3) 4_565 2_546 ?
Li1 Li3 Li4 175.8(8) . 2_546 ?
Al1 Li3 Li4 96.7(5) . 2_546 ?
Se3 Li3 Li4 119.9(7) 2_546 1_455 ?
Se3 Li3 Li4 56.2(3) 3_566 1_455 ?
Se2 Li3 Li4 59.1(3) . 1_455 ?
Se1 Li3 Li4 131.1(4) . 1_455 ?
Li1 Li3 Li4 175.8(8) 4_565 1_455 ?
Li1 Li3 Li4 100.4(3) . 1_455 ?
Al1 Li3 Li4 96.7(5) . 1_455 ?
Li4 Li3 Li4 76.6(4) 2_546 1_455 ?
Se3 Li3 Li2 58.8(4) 2_546 1_454 ?
Se3 Li3 Li2 58.8(4) 3_566 1_454 ?
Se2 Li3 Li2 126.5(8) . 1_454 ?
Se1 Li3 Li2 135.8(8) . 1_454 ?
Li1 Li3 Li2 96.6(7) 4_565 1_454 ?
Li1 Li3 Li2 96.6(7) . 1_454 ?
Al1 Li3 Li2 175.9(9) . 1_454 ?
Li4 Li3 Li2 80.1(5) 2_546 1_454 ?
Li4 Li3 Li2 80.1(5) 1_455 1_454 ?
Se1 Li4 Se1 180.00(3) . 3_666 ?
Se1 Li4 Se3 87.37(4) . . ?
Se1 Li4 Se3 92.63(4) 3_666 . ?
Se1 Li4 Se3 92.63(4) . 3_666 ?
Se1 Li4 Se3 87.37(4) 3_666 3_666 ?
Se3 Li4 Se3 180.0 . 3_666 ?
Se1 Li4 Se2 91.47(4) . 3_566 ?
Se1 Li4 Se2 88.54(4) 3_666 3_566 ?
Se3 Li4 Se2 93.14(3) . 3_566 ?
Se3 Li4 Se2 86.86(3) 3_666 3_566 ?
Se1 Li4 Se2 88.53(4) . 1_655 ?
Se1 Li4 Se2 91.46(4) 3_666 1_655 ?
Se3 Li4 Se2 86.86(3) . 1_655 ?
Se3 Li4 Se2 93.14(3) 3_666 1_655 ?
Se2 Li4 Se2 180.00(4) 3_566 1_655 ?
Se1 Li4 Li3 101.4(3) . 3_566 ?
Se1 Li4 Li3 78.6(3) 3_666 3_566 ?
Se3 Li4 Li3 48.1(3) . 3_566 ?
Se3 Li4 Li3 131.9(3) 3_666 3_566 ?
Se2 Li4 Li3 47.5(3) 3_566 3_566 ?
Se2 Li4 Li3 132.5(3) 1_655 3_566 ?
Se1 Li4 Li3 78.6(3) . 1_655 ?
Se1 Li4 Li3 101.4(3) 3_666 1_655 ?
Se3 Li4 Li3 131.9(3) . 1_655 ?
Se3 Li4 Li3 48.1(3) 3_666 1_655 ?
Se2 Li4 Li3 132.5(3) 3_566 1_655 ?
Se2 Li4 Li3 47.5(3) 1_655 1_655 ?
Li3 Li4 Li3 180.0 3_566 1_655 ?
Se1 Li4 Li1 47.2(2) . . ?
Se1 Li4 Li1 132.8(2) 3_666 . ?
Se3 Li4 Li1 101.8(2) . . ?
Se3 Li4 Li1 78.2(2) 3_666 . ?
Se2 Li4 Li1 46.4(2) 3_566 . ?
Se2 Li4 Li1 133.6(2) 1_655 . ?
Li3 Li4 Li1 78.6(4) 3_566 . ?
Li3 Li4 Li1 101.4(4) 1_655 . ?
Se1 Li4 Li1 132.8(2) . 3_666 ?
Se1 Li4 Li1 47.2(2) 3_666 3_666 ?
Se3 Li4 Li1 78.2(2) . 3_666 ?
Se3 Li4 Li1 101.8(2) 3_666 3_666 ?
Se2 Li4 Li1 133.6(2) 3_566 3_666 ?
Se2 Li4 Li1 46.4(2) 1_655 3_666 ?
Li3 Li4 Li1 101.4(4) 3_566 3_666 ?
Li3 Li4 Li1 78.6(4) 1_655 3_666 ?
Li1 Li4 Li1 180.0 . 3_666 ?

_refine_diff_density_max         2.350
_refine_diff_density_min         -1.849
_refine_diff_density_rms         0.292

####################################################################### 
# 
# 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_s1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2204430'
loop_
_audit_author_name
_audit_author_address
'Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2022-08-31 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga0.89 Li4.37 Se4 Sn0.24'
_chemical_formula_weight         436.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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"'

_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'
'-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                   8.363(3)
_cell_length_b                   8.363(3)
_cell_length_c                   6.553(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     396.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1258
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      28.07

_exptl_crystal_description       square
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    3.654
_exptl_crystal_F_000             377
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    22.072
_shelx_estimated_absorpt_T_min   0.041
_shelx_estimated_absorpt_T_max   0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1550
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3477
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.812
_diffrn_reflns_theta_max         28.240
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             396
_reflns_number_gt                359
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+0.1066P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         396
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_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
Ga1 Ga 0.333333 0.666667 0.12748(16) 0.0178(3) Uani 0.8932 6 d S T P . .
Sn1 Sn 0.333333 0.666667 0.12748(16) 0.0178(3) Uani 0.1067 6 d S T P . .
Se1 Se 0.65071(9) 0.82536(5) 0.26126(10) 0.0225(3) Uani 1 2 d S T P . .
Se2 Se 0.333333 0.666667 0.75279(15) 0.0197(3) Uani 1 6 d S T P . .
Li1 Li 0.3302(7) 0.1651(4) 0.1370(14) 0.043(2) Uani 0.956 2 d S T P . .
Sn2 Sn 0.3302(7) 0.1651(4) 0.1370(14) 0.043(2) Uani 0.044 2 d S T P . .
Li2 Li 0.500000 0.000000 0.500000 0.066(8) Uani 1 4 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
Ga1 Se2 2.4553(17) 1_554 ?
Ga1 Se1 2.4602(10) 2_665 ?
Ga1 Se1 2.4602(10) 3_565 ?
Ga1 Se1 2.4602(10) . ?
Ga1 Li1 2.990(7) 8_565 ?
Ga1 Li1 2.990(7) 9 ?
Ga1 Li1 2.990(7) 7_665 ?
Se1 Li1 2.595(4) 3_665 ?
Se1 Li1 2.595(4) 2_665 ?
Se1 Li1 2.613(9) 7_665 ?
Se1 Li2 2.8303(8) 3_665 ?
Se1 Li2 2.8303(8) 1_565 ?
Se2 Li1 2.541(6) 8_566 ?
Se2 Li1 2.541(6) 7_666 ?
Se2 Li1 2.541(6) 9_556 ?
Se2 Li2 2.9279(9) 2 ?
Se2 Li2 2.9279(9) 1_565 ?
Se2 Li2 2.9279(9) 3_665 ?
Li1 Li1 2.991(12) 9 ?
Li1 Li1 2.991(12) 8 ?
Li1 Li2 3.397(7) 3_665 ?
Li1 Li2 3.397(7) . ?

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
Se2 Ga1 Se1 110.88(3) 1_554 2_665 ?
Se2 Ga1 Se1 110.87(3) 1_554 3_565 ?
Se1 Ga1 Se1 108.03(3) 2_665 3_565 ?
Se2 Ga1 Se1 110.87(3) 1_554 . ?
Se1 Ga1 Se1 108.03(3) 2_665 . ?
Se1 Ga1 Se1 108.03(3) 3_565 . ?
Se2 Ga1 Li1 54.58(16) 1_554 8_565 ?
Se1 Ga1 Li1 56.30(15) 2_665 8_565 ?
Se1 Ga1 Li1 125.961(13) 3_565 8_565 ?
Se1 Ga1 Li1 125.961(13) . 8_565 ?
Se2 Ga1 Li1 54.58(16) 1_554 9 ?
Se1 Ga1 Li1 125.961(13) 2_665 9 ?
Se1 Ga1 Li1 56.30(15) 3_565 9 ?
Se1 Ga1 Li1 125.961(13) . 9 ?
Li1 Ga1 Li1 89.8(2) 8_565 9 ?
Se2 Ga1 Li1 54.58(16) 1_554 7_665 ?
Se1 Ga1 Li1 125.961(13) 2_665 7_665 ?
Se1 Ga1 Li1 125.961(14) 3_565 7_665 ?
Se1 Ga1 Li1 56.30(15) . 7_665 ?
Li1 Ga1 Li1 89.8(2) 8_565 7_665 ?
Li1 Ga1 Li1 89.8(2) 9 7_665 ?
Ga1 Se1 Li1 111.62(14) . 3_665 ?
Ga1 Se1 Li1 111.62(14) . 2_665 ?
Li1 Se1 Li1 105.9(3) 3_665 2_665 ?
Ga1 Se1 Li1 72.15(12) . 7_665 ?
Li1 Se1 Li1 70.1(2) 3_665 7_665 ?
Li1 Se1 Li1 70.1(2) 2_665 7_665 ?
Ga1 Se1 Li2 80.60(3) . 3_665 ?
Li1 Se1 Li2 77.41(15) 3_665 3_665 ?
Li1 Se1 Li2 164.03(19) 2_665 3_665 ?
Li1 Se1 Li2 124.91(5) 7_665 3_665 ?
Ga1 Se1 Li2 80.60(3) . 1_565 ?
Li1 Se1 Li2 164.03(19) 3_665 1_565 ?
Li1 Se1 Li2 77.41(15) 2_665 1_565 ?
Li1 Se1 Li2 124.91(5) 7_665 1_565 ?
Li2 Se1 Li2 95.25(3) 3_665 1_565 ?
Ga1 Se2 Li1 73.5(2) 1_556 8_566 ?
Ga1 Se2 Li1 73.5(2) 1_556 7_666 ?
Li1 Se2 Li1 112.27(18) 8_566 7_666 ?
Ga1 Se2 Li1 73.5(2) 1_556 9_556 ?
Li1 Se2 Li1 112.27(19) 8_566 9_556 ?
Li1 Se2 Li1 112.27(18) 7_666 9_556 ?
Ga1 Se2 Li2 124.46(2) 1_556 2 ?
Li1 Se2 Li2 76.44(14) 8_566 2 ?
Li1 Se2 Li2 162.1(2) 7_666 2 ?
Li1 Se2 Li2 76.44(14) 9_556 2 ?
Ga1 Se2 Li2 124.46(2) 1_556 1_565 ?
Li1 Se2 Li2 76.44(14) 8_566 1_565 ?
Li1 Se2 Li2 76.44(14) 7_666 1_565 ?
Li1 Se2 Li2 162.1(2) 9_556 1_565 ?
Li2 Se2 Li2 91.14(3) 2 1_565 ?
Ga1 Se2 Li2 124.45(2) 1_556 3_665 ?
Li1 Se2 Li2 162.1(2) 8_566 3_665 ?
Li1 Se2 Li2 76.44(14) 7_666 3_665 ?
Li1 Se2 Li2 76.44(14) 9_556 3_665 ?
Li2 Se2 Li2 91.14(3) 2 3_665 ?
Li2 Se2 Li2 91.14(3) 1_565 3_665 ?
Se2 Li1 Se1 109.10(19) 7_666 3_565 ?
Se2 Li1 Se1 109.10(19) 7_666 2_655 ?
Se1 Li1 Se1 115.2(3) 3_565 2_655 ?
Se2 Li1 Se1 103.5(2) 7_666 7_665 ?
Se1 Li1 Se1 109.6(2) 3_565 7_665 ?
Se1 Li1 Se1 109.6(2) 2_655 7_665 ?
Se2 Li1 Ga1 51.93(11) 7_666 7_665 ?
Se1 Li1 Ga1 122.40(13) 3_565 7_665 ?
Se1 Li1 Ga1 122.40(13) 2_655 7_665 ?
Se1 Li1 Ga1 51.55(16) 7_665 7_665 ?
Se2 Li1 Li1 123.64(14) 7_666 9 ?
Se1 Li1 Li1 55.24(13) 3_565 9 ?
Se1 Li1 Li1 126.83(15) 2_655 9 ?
Se1 Li1 Li1 54.7(3) 7_665 9 ?
Ga1 Li1 Li1 88.7(3) 7_665 9 ?
Se2 Li1 Li1 123.64(14) 7_666 8 ?
Se1 Li1 Li1 126.83(15) 3_565 8 ?
Se1 Li1 Li1 55.24(13) 2_655 8 ?
Se1 Li1 Li1 54.7(3) 7_665 8 ?
Ga1 Li1 Li1 88.7(3) 7_665 8 ?
Li1 Li1 Li1 87.7(4) 9 8 ?
Se2 Li1 Li2 56.91(13) 7_666 3_665 ?
Se1 Li1 Li2 54.40(11) 3_565 3_665 ?
Se1 Li1 Li2 117.2(3) 2_655 3_665 ?
Se1 Li1 Li2 132.85(15) 7_665 3_665 ?
Ga1 Li1 Li2 96.37(13) 7_665 3_665 ?
Li1 Li1 Li2 97.98(17) 9 3_665 ?
Li1 Li1 Li2 172.4(4) 8 3_665 ?
Se2 Li1 Li2 56.91(13) 7_666 . ?
Se1 Li1 Li2 117.2(3) 3_565 . ?
Se1 Li1 Li2 54.40(11) 2_655 . ?
Se1 Li1 Li2 132.85(15) 7_665 . ?
Ga1 Li1 Li2 96.37(13) 7_665 . ?
Li1 Li1 Li2 172.4(4) 9 . ?
Li1 Li1 Li2 97.98(17) 8 . ?
Li2 Li1 Li2 75.97(18) 3_665 . ?
Se1 Li2 Se1 180.0 8_556 2_655 ?
Se1 Li2 Se1 89.39(3) 8_556 7_666 ?
Se1 Li2 Se1 90.61(3) 2_655 7_666 ?
Se1 Li2 Se1 90.61(3) 8_556 1_545 ?
Se1 Li2 Se1 89.39(3) 2_655 1_545 ?
Se1 Li2 Se1 180.0 7_666 1_545 ?
Se1 Li2 Se2 86.80(2) 8_556 7_666 ?
Se1 Li2 Se2 93.20(2) 2_655 7_666 ?
Se1 Li2 Se2 86.80(2) 7_666 7_666 ?
Se1 Li2 Se2 93.20(2) 1_545 7_666 ?
Se1 Li2 Se2 93.20(2) 8_556 1_545 ?
Se1 Li2 Se2 86.80(2) 2_655 1_545 ?
Se1 Li2 Se2 93.20(2) 7_666 1_545 ?
Se1 Li2 Se2 86.80(2) 1_545 1_545 ?
Se2 Li2 Se2 180.0 7_666 1_545 ?
Se1 Li2 Li1 48.20(7) 8_556 7_656 ?
Se1 Li2 Li1 131.80(7) 2_655 7_656 ?
Se1 Li2 Li1 101.96(12) 7_666 7_656 ?
Se1 Li2 Li1 78.04(12) 1_545 7_656 ?
Se2 Li2 Li1 133.35(8) 7_666 7_656 ?
Se2 Li2 Li1 46.65(8) 1_545 7_656 ?
Se1 Li2 Li1 101.96(12) 8_556 8_556 ?
Se1 Li2 Li1 78.04(12) 2_655 8_556 ?
Se1 Li2 Li1 48.20(7) 7_666 8_556 ?
Se1 Li2 Li1 131.80(7) 1_545 8_556 ?
Se2 Li2 Li1 133.35(8) 7_666 8_556 ?
Se2 Li2 Li1 46.65(8) 1_545 8_556 ?
Li1 Li2 Li1 76.8(2) 7_656 8_556 ?
Se1 Li2 Li1 78.04(12) 8_556 2_655 ?
Se1 Li2 Li1 101.96(12) 2_655 2_655 ?
Se1 Li2 Li1 131.80(7) 7_666 2_655 ?
Se1 Li2 Li1 48.20(7) 1_545 2_655 ?
Se2 Li2 Li1 46.65(8) 7_666 2_655 ?
Se2 Li2 Li1 133.35(8) 1_545 2_655 ?
Li1 Li2 Li1 103.2(2) 7_656 2_655 ?
Li1 Li2 Li1 180.0 8_556 2_655 ?
Se1 Li2 Li1 131.80(7) 8_556 . ?
Se1 Li2 Li1 48.20(7) 2_655 . ?
Se1 Li2 Li1 78.04(12) 7_666 . ?
Se1 Li2 Li1 101.96(12) 1_545 . ?
Se2 Li2 Li1 46.65(8) 7_666 . ?
Se2 Li2 Li1 133.35(9) 1_545 . ?
Li1 Li2 Li1 180.0 7_656 . ?
Li1 Li2 Li1 103.2(2) 8_556 . ?
Li1 Li2 Li1 76.8(2) 2_655 . ?

_refine_diff_density_max         1.274
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.216

####################################################################### 
# 
# 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_s1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2204429'
loop_
_audit_author_name
_audit_author_address
'Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga Li5 Se4'
_chemical_formula_weight         420.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   6.5565(16)
_cell_length_b                   8.253(2)
_cell_length_c                   7.1966(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.293(3)
_cell_angle_gamma                90
_cell_volume                     389.39(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1498
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      28.25

_exptl_crystal_description       Plates
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    3.584
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    22.112
_shelx_estimated_absorpt_T_min   0.096
_shelx_estimated_absorpt_T_max   0.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3849
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3488
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.830
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1003
_reflns_number_gt                886
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0560P)²+0.2930P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1003
_refine_ls_number_parameters     52
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.090
_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
Ga1 Ga 0.12942(11) 0.250000 0.67078(10) 0.0062(2) Uani 1 2 d S TU P . .
Se1 Se 0.25844(9) 0.250000 0.35938(9) 0.0070(2) Uani 1 2 d S TU P . .
Se2 Se -0.23926(9) 0.250000 0.67419(9) 0.0065(2) Uani 1 2 d S TU P . .
Se3 Se 0.26022(7) 0.48676(6) 0.82999(7) 0.00750(18) Uani 1 1 d . U . . .
Li1 Li 0.1375(15) 0.4880(10) 0.1666(13) 0.0112(18) Uani 1 1 d . U . . .
Li3 Li -0.1426(17) 0.250000 0.3345(15) 0.005(2) Uiso 1 2 d S . P . .
Li2 Li 0.505(2) 0.250000 0.969(2) 0.033(3) Uani 1 2 d S TU P . .
Li4 Li 0.500000 0.500000 0.500000 0.024(3) Uani 1 2 d S U 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
Ga1 Se1 2.3994(11) . ?
Ga1 Se2 2.4176(11) . ?
Ga1 Se3 2.4199(7) 4_565 ?
Ga1 Se3 2.4199(7) . ?
Ga1 Li3 2.999(11) . ?
Ga1 Li1 3.021(9) 2_546 ?
Ga1 Li1 3.021(9) 3_566 ?
Ga1 Li2 3.261(14) . ?
Se1 Li1 2.530(9) 4_565 ?
Se1 Li1 2.530(9) . ?
Se1 Li3 2.634(11) . ?
Se1 Li4 2.7880(6) . ?
Se1 Li4 2.7880(6) 2_646 ?
Se2 Li3 2.529(11) . ?
Se2 Li1 2.534(9) 3_566 ?
Se2 Li1 2.534(8) 2_546 ?
Se2 Li2 2.713(16) 1_455 ?
Se2 Li4 2.9544(6) 2_546 ?
Se2 Li4 2.9544(6) 1_455 ?
Se3 Li1 2.557(10) 1_556 ?
Se3 Li3 2.590(6) 3_566 ?
Se3 Li1 2.616(10) 3_566 ?
Se3 Li2 2.718(10) . ?
Se3 Li4 2.8568(7) . ?
Se3 Li2 3.025(10) 3_667 ?
Li1 Li3 2.952(14) . ?
Li1 Li1 3.00(2) 3_565 ?
Li1 Li2 3.339(14) 3_666 ?
Li1 Li4 3.370(10) . ?
Li1 Li2 3.423(15) 1_554 ?
Li3 Li4 3.346(9) 2_546 ?
Li3 Li4 3.346(9) 1_455 ?
Li3 Li2 3.490(18) 1_454 ?

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
Se1 Ga1 Se2 111.52(4) . . ?
Se1 Ga1 Se3 108.45(3) . 4_565 ?
Se2 Ga1 Se3 110.31(2) . 4_565 ?
Se1 Ga1 Se3 108.45(3) . . ?
Se2 Ga1 Se3 110.31(2) . . ?
Se3 Ga1 Se3 107.69(4) 4_565 . ?
Se1 Ga1 Li3 57.1(2) . . ?
Se2 Ga1 Li3 54.4(2) . . ?
Se3 Ga1 Li3 126.154(19) 4_565 . ?
Se3 Ga1 Li3 126.153(19) . . ?
Se1 Ga1 Li1 124.71(18) . 2_546 ?
Se2 Ga1 Li1 54.18(18) . 2_546 ?
Se3 Ga1 Li1 56.18(18) 4_565 2_546 ?
Se3 Ga1 Li1 126.80(19) . 2_546 ?
Li3 Ga1 Li1 88.2(2) . 2_546 ?
Se1 Ga1 Li1 124.71(18) . 3_566 ?
Se2 Ga1 Li1 54.18(18) . 3_566 ?
Se3 Ga1 Li1 126.80(19) 4_565 3_566 ?
Se3 Ga1 Li1 56.18(18) . 3_566 ?
Li3 Ga1 Li1 88.2(2) . 3_566 ?
Li1 Ga1 Li1 91.4(3) 2_546 3_566 ?
Se1 Ga1 Li2 110.3(3) . . ?
Se2 Ga1 Li2 138.2(3) . . ?
Se3 Ga1 Li2 54.77(5) 4_565 . ?
Se3 Ga1 Li2 54.77(5) . . ?
Li3 Ga1 Li2 167.4(4) . . ?
Li1 Ga1 Li2 100.5(3) 2_546 . ?
Li1 Ga1 Li2 100.5(3) 3_566 . ?
Ga1 Se1 Li1 113.6(2) . 4_565 ?
Ga1 Se1 Li1 113.6(2) . . ?
Li1 Se1 Li1 101.9(4) 4_565 . ?
Ga1 Se1 Li3 73.0(2) . . ?
Li1 Se1 Li3 69.7(3) 4_565 . ?
Li1 Se1 Li3 69.7(3) . . ?
Ga1 Se1 Li4 82.14(2) . . ?
Li1 Se1 Li4 161.7(2) 4_565 . ?
Li1 Se1 Li4 78.5(2) . . ?
Li3 Se1 Li4 126.13(10) . . ?
Ga1 Se1 Li4 82.14(2) . 2_646 ?
Li1 Se1 Li4 78.5(2) 4_565 2_646 ?
Li1 Se1 Li4 161.7(2) . 2_646 ?
Li3 Se1 Li4 126.13(10) . 2_646 ?
Li4 Se1 Li4 95.47(3) . 2_646 ?
Ga1 Se2 Li3 74.6(3) . . ?
Ga1 Se2 Li1 75.2(2) . 3_566 ?
Li3 Se2 Li1 111.7(2) . 3_566 ?
Ga1 Se2 Li1 75.2(2) . 2_546 ?
Li3 Se2 Li1 111.7(2) . 2_546 ?
Li1 Se2 Li1 117.1(4) 3_566 2_546 ?
Ga1 Se2 Li2 129.0(3) . 1_455 ?
Li3 Se2 Li2 156.4(4) . 1_455 ?
Li1 Se2 Li2 78.9(3) 3_566 1_455 ?
Li1 Se2 Li2 78.9(3) 2_546 1_455 ?
Ga1 Se2 Li4 124.898(19) . 2_546 ?
Li3 Se2 Li4 74.76(17) . 2_546 ?
Li1 Se2 Li4 159.7(2) 3_566 2_546 ?
Li1 Se2 Li4 75.3(2) 2_546 2_546 ?
Li2 Se2 Li4 88.5(2) 1_455 2_546 ?
Ga1 Se2 Li4 124.898(19) . 1_455 ?
Li3 Se2 Li4 74.76(17) . 1_455 ?
Li1 Se2 Li4 75.3(2) 3_566 1_455 ?
Li1 Se2 Li4 159.7(2) 2_546 1_455 ?
Li2 Se2 Li4 88.5(2) 1_455 1_455 ?
Li4 Se2 Li4 88.59(3) 2_546 1_455 ?
Ga1 Se3 Li1 109.85(19) . 1_556 ?
Ga1 Se3 Li3 110.9(2) . 3_566 ?
Li1 Se3 Li3 109.6(3) 1_556 3_566 ?
Ga1 Se3 Li1 73.61(19) . 3_566 ?
Li1 Se3 Li1 70.9(4) 1_556 3_566 ?
Li3 Se3 Li1 69.1(3) 3_566 3_566 ?
Ga1 Se3 Li2 78.6(2) . . ?
Li1 Se3 Li2 80.9(4) 1_556 . ?
Li3 Se3 Li2 161.1(3) 3_566 . ?
Li1 Se3 Li2 129.8(3) 3_566 . ?
Ga1 Se3 Li4 80.36(2) . . ?
Li1 Se3 Li4 164.7(2) 1_556 . ?
Li3 Se3 Li4 75.6(2) 3_566 . ?
Li1 Se3 Li4 123.9(2) 3_566 . ?
Li2 Se3 Li4 90.5(3) . . ?
Ga1 Se3 Li2 169.8(2) . 3_667 ?
Li1 Se3 Li2 72.9(4) 1_556 3_667 ?
Li3 Se3 Li2 76.4(3) 3_566 3_667 ?
Li1 Se3 Li2 116.3(3) 3_566 3_667 ?
Li2 Se3 Li2 92.41(5) . 3_667 ?
Li4 Se3 Li2 95.1(3) . 3_667 ?
Se1 Li1 Se2 109.5(4) . 3_566 ?
Se1 Li1 Se3 114.7(3) . 1_554 ?
Se2 Li1 Se3 110.4(3) 3_566 1_554 ?
Se1 Li1 Se3 111.5(3) . 3_566 ?
Se2 Li1 Se3 100.8(3) 3_566 3_566 ?
Se3 Li1 Se3 109.1(4) 1_554 3_566 ?
Se1 Li1 Li3 56.8(3) . . ?
Se2 Li1 Li3 123.1(4) 3_566 . ?
Se3 Li1 Li3 125.8(4) 1_554 . ?
Se3 Li1 Li3 55.0(3) 3_566 . ?
Se1 Li1 Li1 132.4(5) . 3_565 ?
Se2 Li1 Li1 117.5(4) 3_566 3_565 ?
Se3 Li1 Li1 55.5(3) 1_554 3_565 ?
Se3 Li1 Li1 53.6(3) 3_566 3_565 ?
Li3 Li1 Li1 89.9(5) . 3_565 ?
Se1 Li1 Ga1 121.6(4) . 3_566 ?
Se2 Li1 Ga1 50.67(16) 3_566 3_566 ?
Se3 Li1 Ga1 123.8(3) 1_554 3_566 ?
Se3 Li1 Ga1 50.21(17) 3_566 3_566 ?
Li3 Li1 Ga1 87.4(3) . 3_566 ?
Li1 Li1 Ga1 85.2(4) 3_565 3_566 ?
Se1 Li1 Li2 116.4(4) . 3_666 ?
Se2 Li1 Li2 52.9(3) 3_566 3_666 ?
Se3 Li1 Li2 60.0(3) 1_554 3_666 ?
Se3 Li1 Li2 130.7(3) 3_566 3_666 ?
Li3 Li1 Li2 171.9(5) . 3_666 ?
Li1 Li1 Li2 98.2(5) 3_565 3_666 ?
Ga1 Li1 Li2 93.4(3) 3_566 3_666 ?
Se1 Li1 Li4 54.16(19) . . ?
Se2 Li1 Li4 58.01(19) 3_566 . ?
Se3 Li1 Li4 116.8(3) 1_554 . ?
Se3 Li1 Li4 133.7(3) 3_566 . ?
Li3 Li1 Li4 99.6(4) . . ?
Li1 Li1 Li4 170.5(5) 3_565 . ?
Ga1 Li1 Li4 96.4(3) 3_566 . ?
Li2 Li1 Li4 72.3(3) 3_666 . ?
Se1 Li1 Li2 64.0(3) . 1_554 ?
Se2 Li1 Li2 119.5(4) 3_566 1_554 ?
Se3 Li1 Li2 51.6(3) 1_554 1_554 ?
Se3 Li1 Li2 138.9(4) 3_566 1_554 ?
Li3 Li1 Li2 103.2(3) . 1_554 ?
Li1 Li1 Li2 97.4(5) 3_565 1_554 ?
Ga1 Li1 Li2 169.1(3) 3_566 1_554 ?
Li2 Li1 Li2 75.7(2) 3_666 1_554 ?
Li4 Li1 Li2 79.4(3) . 1_554 ?
Se2 Li3 Se3 111.5(3) . 2_546 ?
Se2 Li3 Se3 111.5(3) . 3_566 ?
Se3 Li3 Se3 114.0(4) 2_546 3_566 ?
Se2 Li3 Se1 100.9(4) . . ?
Se3 Li3 Se1 109.0(3) 2_546 . ?
Se3 Li3 Se1 109.0(3) 3_566 . ?
Se2 Li3 Li1 123.7(4) . 4_565 ?
Se3 Li3 Li1 55.9(2) 2_546 4_565 ?
Se3 Li3 Li1 123.8(5) 3_566 4_565 ?
Se1 Li3 Li1 53.5(3) . 4_565 ?
Se2 Li3 Li1 123.7(4) . . ?
Se3 Li3 Li1 123.8(5) 2_546 . ?
Se3 Li3 Li1 55.9(2) 3_566 . ?
Se1 Li3 Li1 53.5(3) . . ?
Li1 Li3 Li1 83.4(5) 4_565 . ?
Se2 Li3 Ga1 51.0(2) . . ?
Se3 Li3 Ga1 122.9(2) 2_546 . ?
Se3 Li3 Ga1 122.9(2) 3_566 . ?
Se1 Li3 Ga1 49.9(2) . . ?
Li1 Li3 Ga1 87.8(4) 4_565 . ?
Li1 Li3 Ga1 87.8(4) . . ?
Se2 Li3 Li4 58.42(19) . 2_546 ?
Se3 Li3 Li4 55.80(14) 2_546 2_546 ?
Se3 Li3 Li4 118.2(4) 3_566 2_546 ?
Se1 Li3 Li4 132.6(2) . 2_546 ?
Li1 Li3 Li4 100.00(19) 4_565 2_546 ?
Li1 Li3 Li4 173.9(5) . 2_546 ?
Ga1 Li3 Li4 97.3(3) . 2_546 ?
Se2 Li3 Li4 58.42(19) . 1_455 ?
Se3 Li3 Li4 118.2(4) 2_546 1_455 ?
Se3 Li3 Li4 55.80(14) 3_566 1_455 ?
Se1 Li3 Li4 132.6(2) . 1_455 ?
Li1 Li3 Li4 173.9(5) 4_565 1_455 ?
Li1 Li3 Li4 100.00(19) . 1_455 ?
Ga1 Li3 Li4 97.3(3) . 1_455 ?
Li4 Li3 Li4 76.1(2) 2_546 1_455 ?
Se2 Li3 Li2 124.0(4) . 1_454 ?
Se3 Li3 Li2 57.4(2) 2_546 1_454 ?
Se3 Li3 Li2 57.4(2) 3_566 1_454 ?
Se1 Li3 Li2 135.1(5) . 1_454 ?
Li1 Li3 Li2 95.9(4) 4_565 1_454 ?
Li1 Li3 Li2 95.9(4) . 1_454 ?
Ga1 Li3 Li2 175.0(5) . 1_454 ?
Li4 Li3 Li2 78.8(3) 2_546 1_454 ?
Li4 Li3 Li2 78.8(3) 1_455 1_454 ?
Se2 Li2 Se3 94.4(4) 1_655 4_565 ?
Se2 Li2 Se3 94.4(4) 1_655 . ?
Se3 Li2 Se3 91.9(4) 4_565 . ?
Se2 Li2 Se3 93.4(3) 1_655 3_667 ?
Se3 Li2 Se3 172.2(6) 4_565 3_667 ?
Se3 Li2 Se3 87.59(5) . 3_667 ?
Se2 Li2 Se3 93.4(3) 1_655 2_647 ?
Se3 Li2 Se3 87.59(5) 4_565 2_647 ?
Se3 Li2 Se3 172.2(6) . 2_647 ?
Se3 Li2 Se3 91.8(4) 3_667 2_647 ?
Se2 Li2 Ga1 87.2(4) 1_655 . ?
Se3 Li2 Ga1 46.7(2) 4_565 . ?
Se3 Li2 Ga1 46.7(2) . . ?
Se3 Li2 Ga1 134.05(19) 3_667 . ?
Se3 Li2 Ga1 134.05(19) 2_647 . ?
Se2 Li2 Li1 48.2(3) 1_655 3_666 ?
Se3 Li2 Li1 140.5(6) 4_565 3_666 ?
Se3 Li2 Li1 80.8(2) . 3_666 ?
Se3 Li2 Li1 47.1(2) 3_667 3_666 ?
Se3 Li2 Li1 104.4(4) 2_647 3_666 ?
Ga1 Li2 Li1 109.6(4) . 3_666 ?
Se2 Li2 Li1 48.2(3) 1_655 2_646 ?
Se3 Li2 Li1 80.8(2) 4_565 2_646 ?
Se3 Li2 Li1 140.5(6) . 2_646 ?
Se3 Li2 Li1 104.4(4) 3_667 2_646 ?
Se3 Li2 Li1 47.1(2) 2_647 2_646 ?
Ga1 Li2 Li1 109.6(4) . 2_646 ?
Li1 Li2 Li1 80.7(4) 3_666 2_646 ?
Se2 Li2 Li1 139.8(3) 1_655 4_566 ?
Se3 Li2 Li1 47.5(2) 4_565 4_566 ?
Se3 Li2 Li1 98.6(4) . 4_566 ?
Se3 Li2 Li1 124.9(5) 3_667 4_566 ?
Se3 Li2 Li1 75.4(3) 2_647 4_566 ?
Ga1 Li2 Li1 75.1(3) . 4_566 ?
Li1 Li2 Li1 171.9(5) 3_666 4_566 ?
Li1 Li2 Li1 104.3(2) 2_646 4_566 ?
Se2 Li2 Li1 139.8(3) 1_655 1_556 ?
Se3 Li2 Li1 98.6(4) 4_565 1_556 ?
Se3 Li2 Li1 47.5(2) . 1_556 ?
Se3 Li2 Li1 75.4(3) 3_667 1_556 ?
Se3 Li2 Li1 124.9(5) 2_647 1_556 ?
Ga1 Li2 Li1 75.1(3) . 1_556 ?
Li1 Li2 Li1 104.3(2) 3_666 1_556 ?
Li1 Li2 Li1 171.9(5) 2_646 1_556 ?
Li1 Li2 Li1 70.1(4) 4_566 1_556 ?
Se2 Li2 Li3 100.4(4) 1_655 1_656 ?
Se3 Li2 Li3 131.7(3) 4_565 1_656 ?
Se3 Li2 Li3 131.7(3) . 1_656 ?
Se3 Li2 Li3 46.2(2) 3_667 1_656 ?
Se3 Li2 Li3 46.2(2) 2_647 1_656 ?
Ga1 Li2 Li3 172.4(5) . 1_656 ?
Li1 Li2 Li3 76.0(3) 3_666 1_656 ?
Li1 Li2 Li3 76.0(3) 2_646 1_656 ?
Li1 Li2 Li3 98.8(4) 4_566 1_656 ?
Li1 Li2 Li3 98.8(4) 1_556 1_656 ?
Se1 Li4 Se1 180.0 . 3_666 ?
Se1 Li4 Se3 92.33(2) . 3_666 ?
Se1 Li4 Se3 87.67(2) 3_666 3_666 ?
Se1 Li4 Se3 87.67(2) . . ?
Se1 Li4 Se3 92.33(2) 3_666 . ?
Se3 Li4 Se3 180.0 3_666 . ?
Se1 Li4 Se2 92.08(2) . 3_566 ?
Se1 Li4 Se2 87.92(2) 3_666 3_566 ?
Se3 Li4 Se2 86.57(2) 3_666 3_566 ?
Se3 Li4 Se2 93.43(2) . 3_566 ?
Se1 Li4 Se2 87.92(2) . 1_655 ?
Se1 Li4 Se2 92.08(2) 3_666 1_655 ?
Se3 Li4 Se2 93.43(2) 3_666 1_655 ?
Se3 Li4 Se2 86.57(2) . 1_655 ?
Se2 Li4 Se2 180.00(2) 3_566 1_655 ?
Se1 Li4 Li3 100.83(15) . 3_566 ?
Se1 Li4 Li3 79.17(15) 3_666 3_566 ?
Se3 Li4 Li3 131.43(15) 3_666 3_566 ?
Se3 Li4 Li3 48.57(15) . 3_566 ?
Se2 Li4 Li3 46.81(18) 3_566 3_566 ?
Se2 Li4 Li3 133.19(18) 1_655 3_566 ?
Se1 Li4 Li3 79.17(15) . 1_655 ?
Se1 Li4 Li3 100.83(15) 3_666 1_655 ?
Se3 Li4 Li3 48.57(15) 3_666 1_655 ?
Se3 Li4 Li3 131.43(15) . 1_655 ?
Se2 Li4 Li3 133.19(18) 3_566 1_655 ?
Se2 Li4 Li3 46.81(18) 1_655 1_655 ?
Li3 Li4 Li3 180.0 3_566 1_655 ?
Se1 Li4 Li1 47.36(14) . . ?
Se1 Li4 Li1 132.64(14) 3_666 . ?
Se3 Li4 Li1 78.37(17) 3_666 . ?
Se3 Li4 Li1 101.63(17) . . ?
Se2 Li4 Li1 46.68(14) 3_566 . ?
Se2 Li4 Li1 133.32(14) 1_655 . ?
Li3 Li4 Li1 77.2(2) 3_566 . ?
Li3 Li4 Li1 102.8(2) 1_655 . ?
Se1 Li4 Li1 132.64(14) . 3_666 ?
Se1 Li4 Li1 47.36(14) 3_666 3_666 ?
Se3 Li4 Li1 101.63(17) 3_666 3_666 ?
Se3 Li4 Li1 78.37(17) . 3_666 ?
Se2 Li4 Li1 133.32(14) 3_566 3_666 ?
Se2 Li4 Li1 46.68(14) 1_655 3_666 ?
Li3 Li4 Li1 102.8(2) 3_566 3_666 ?
Li3 Li4 Li1 77.2(2) 1_655 3_666 ?
Li1 Li4 Li1 180.0 . 3_666 ?

_refine_diff_density_max         1.722
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.334

####################################################################### 
# 
# 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_s1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2204431'
loop_
_audit_author_name
_audit_author_address
'Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0.82 Li4.66 Se4 Sn0.22'
_chemical_formula_weight         396.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   6.580(4)
_cell_length_b                   8.280(5)
_cell_length_c                   7.238(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.134(8)
_cell_angle_gamma                90
_cell_volume                     394.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1210
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      28.17

_exptl_crystal_description       Cube
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    3.339
_exptl_crystal_F_000             343
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    19.265
_shelx_estimated_absorpt_T_min   0.071
_shelx_estimated_absorpt_T_max   0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3731
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3473
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1000
_reflns_number_gt                892
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0575P)²+0.6780P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1000
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.003
_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
Al1 Al 0.1314(2) 0.250000 0.67169(19) 0.0168(3) Uani 0.82 2 d S T P . .
Sn1 Sn 0.1314(2) 0.250000 0.67169(19) 0.0168(3) Uani 0.18 2 d S T P . .
Se1 Se 0.26082(10) 0.250000 0.35980(11) 0.0180(2) Uani 1 2 d S T P . .
Se2 Se -0.23448(11) 0.250000 0.67329(10) 0.0186(2) Uani 1 2 d S T P . .
Se3 Se 0.26230(8) 0.48758(6) 0.82739(7) 0.0188(2) Uani 1 1 d . . . . .
Li1 Li 0.137(2) 0.4871(12) 0.1636(17) 0.030(3) Uani 0.94 1 d . . P . .
Li2 Li 0.513(4) 0.250000 0.971(3) 0.060(7) Uani 0.86 2 d S T P . .
Li3 Li -0.1346(14) 0.250000 0.3325(12) 0.039(2) Uani 0.96 2 d S T P . .
Sn2 Sn -0.1346(14) 0.250000 0.3325(12) 0.039(2) Uani 0.04 2 d S T P . .
Li4 Li 0.500000 0.500000 0.500000 0.055(9) Uani 0.96(8) 2 d S . 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
Al1 Se2 2.408(2) . ?
Al1 Se1 2.414(2) . ?
Al1 Se3 2.4241(14) . ?
Al1 Se3 2.4241(14) 4_565 ?
Al1 Li3 3.012(9) . ?
Al1 Li1 3.049(12) 2_546 ?
Al1 Li1 3.049(12) 3_566 ?
Se1 Li1 2.554(11) 4_565 ?
Se1 Li1 2.554(11) . ?
Se1 Li3 2.609(9) . ?
Se1 Li4 2.7899(12) . ?
Se1 Li4 2.7899(12) 2_646 ?
Se2 Li3 2.554(9) . ?
Se2 Li1 2.557(10) 3_566 ?
Se2 Li1 2.557(10) 2_546 ?
Se2 Li2 2.73(3) 1_455 ?
Se2 Li4 2.9833(12) 2_546 ?
Se2 Li4 2.9833(12) 1_455 ?
Se3 Li1 2.570(12) 1_556 ?
Se3 Li3 2.600(5) 3_566 ?
Se3 Li1 2.639(13) 3_566 ?
Se3 Li2 2.769(16) . ?
Se3 Li4 2.8440(14) . ?
Se3 Li2 3.003(16) 3_667 ?
Li1 Li3 2.925(15) . ?
Li1 Li1 2.98(2) 3_565 ?
Li1 Li2 3.32(2) 3_666 ?
Li1 Li4 3.407(12) . ?
Li1 Li2 3.45(2) 1_554 ?
Li2 Li3 3.49(2) 1_656 ?
Li3 Li4 3.399(7) 2_546 ?
Li3 Li4 3.399(7) 1_455 ?

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
Se2 Al1 Se1 111.06(6) . . ?
Se2 Al1 Se3 110.60(4) . . ?
Se1 Al1 Se3 108.00(5) . . ?
Se2 Al1 Se3 110.60(4) . 4_565 ?
Se1 Al1 Se3 108.00(5) . 4_565 ?
Se3 Al1 Se3 108.48(7) . 4_565 ?
Se2 Al1 Li3 54.88(17) . . ?
Se1 Al1 Li3 56.18(18) . . ?
Se3 Al1 Li3 125.74(4) . . ?
Se3 Al1 Li3 125.74(4) 4_565 . ?
Se2 Al1 Li1 54.4(2) . 2_546 ?
Se1 Al1 Li1 124.9(2) . 2_546 ?
Se3 Al1 Li1 127.1(2) . 2_546 ?
Se3 Al1 Li1 56.3(2) 4_565 2_546 ?
Li3 Al1 Li1 89.0(3) . 2_546 ?
Se2 Al1 Li1 54.4(2) . 3_566 ?
Se1 Al1 Li1 124.9(2) . 3_566 ?
Se3 Al1 Li1 56.3(2) . 3_566 ?
Se3 Al1 Li1 127.1(2) 4_565 3_566 ?
Li3 Al1 Li1 89.0(3) . 3_566 ?
Li1 Al1 Li1 91.1(4) 2_546 3_566 ?
Al1 Se1 Li1 114.0(3) . 4_565 ?
Al1 Se1 Li1 114.0(3) . . ?
Li1 Se1 Li1 100.4(5) 4_565 . ?
Al1 Se1 Li3 73.56(19) . . ?
Li1 Se1 Li3 69.0(3) 4_565 . ?
Li1 Se1 Li3 69.0(3) . . ?
Al1 Se1 Li4 81.94(4) . . ?
Li1 Se1 Li4 162.0(3) 4_565 . ?
Li1 Se1 Li4 79.1(2) . . ?
Li3 Se1 Li4 126.10(8) . . ?
Al1 Se1 Li4 81.94(4) . 2_646 ?
Li1 Se1 Li4 79.1(2) 4_565 2_646 ?
Li1 Se1 Li4 162.0(3) . 2_646 ?
Li3 Se1 Li4 126.10(8) . 2_646 ?
Li4 Se1 Li4 95.79(5) . 2_646 ?
Al1 Se2 Li3 74.7(2) . . ?
Al1 Se2 Li1 75.7(3) . 3_566 ?
Li3 Se2 Li1 112.4(3) . 3_566 ?
Al1 Se2 Li1 75.7(3) . 2_546 ?
Li3 Se2 Li1 112.4(3) . 2_546 ?
Li1 Se2 Li1 116.7(5) 3_566 2_546 ?
Al1 Se2 Li2 128.0(5) . 1_455 ?
Li3 Se2 Li2 157.4(5) . 1_455 ?
Li1 Se2 Li2 77.7(4) 3_566 1_455 ?
Li1 Se2 Li2 77.7(4) 2_546 1_455 ?
Al1 Se2 Li4 125.64(3) . 2_546 ?
Li3 Se2 Li4 75.28(15) . 2_546 ?
Li1 Se2 Li4 158.5(3) 3_566 2_546 ?
Li1 Se2 Li4 75.5(3) 2_546 2_546 ?
Li2 Se2 Li4 88.6(3) 1_455 2_546 ?
Al1 Se2 Li4 125.64(3) . 1_455 ?
Li3 Se2 Li4 75.28(15) . 1_455 ?
Li1 Se2 Li4 75.5(3) 3_566 1_455 ?
Li1 Se2 Li4 158.5(3) 2_546 1_455 ?
Li2 Se2 Li4 88.6(3) 1_455 1_455 ?
Li4 Se2 Li4 87.87(5) 2_546 1_455 ?
Al1 Se3 Li1 108.9(2) . 1_556 ?
Al1 Se3 Li3 110.92(18) . 3_566 ?
Li1 Se3 Li3 108.6(3) 1_556 3_566 ?
Al1 Se3 Li1 73.9(2) . 3_566 ?
Li1 Se3 Li1 69.9(4) 1_556 3_566 ?
Li3 Se3 Li1 67.9(3) 3_566 3_566 ?
Al1 Se3 Li2 79.0(3) . . ?
Li1 Se3 Li2 80.5(6) 1_556 . ?
Li3 Se3 Li2 162.3(5) 3_566 . ?
Li1 Se3 Li2 129.8(5) 3_566 . ?
Al1 Se3 Li4 80.65(5) . . ?
Li1 Se3 Li4 165.1(3) 1_556 . ?
Li3 Se3 Li4 77.11(19) 3_566 . ?
Li1 Se3 Li4 124.6(3) 3_566 . ?
Li2 Se3 Li4 90.6(5) . . ?
Al1 Se3 Li2 170.6(4) . 3_667 ?
Li1 Se3 Li2 72.6(5) 1_556 3_667 ?
Li3 Se3 Li2 76.7(3) 3_566 3_667 ?
Li1 Se3 Li2 114.8(5) 3_566 3_667 ?
Li2 Se3 Li2 92.25(9) . 3_667 ?
Li4 Se3 Li2 96.1(5) . 3_667 ?
Se1 Li1 Se2 108.6(4) . 3_566 ?
Se1 Li1 Se3 115.2(5) . 1_554 ?
Se2 Li1 Se3 110.8(4) 3_566 1_554 ?
Se1 Li1 Se3 111.3(4) . 3_566 ?
Se2 Li1 Se3 99.7(4) 3_566 3_566 ?
Se3 Li1 Se3 110.2(4) 1_554 3_566 ?
Se1 Li1 Li3 56.4(3) . . ?
Se2 Li1 Li3 122.1(5) 3_566 . ?
Se3 Li1 Li3 126.4(4) 1_554 . ?
Se3 Li1 Li3 55.4(3) 3_566 . ?
Se1 Li1 Li1 133.5(5) . 3_565 ?
Se2 Li1 Li1 117.1(5) 3_566 3_565 ?
Se3 Li1 Li1 56.1(4) 1_554 3_565 ?
Se3 Li1 Li1 54.0(4) 3_566 3_565 ?
Li3 Li1 Li1 90.6(6) . 3_565 ?
Se1 Li1 Al1 121.0(5) . 3_566 ?
Se2 Li1 Al1 49.9(2) 3_566 3_566 ?
Se3 Li1 Al1 123.8(4) 1_554 3_566 ?
Se3 Li1 Al1 49.8(2) 3_566 3_566 ?
Li3 Li1 Al1 87.7(4) . 3_566 ?
Li1 Li1 Al1 84.7(5) 3_565 3_566 ?
Se1 Li1 Li2 116.6(5) . 3_666 ?
Se2 Li1 Li2 53.4(4) 3_566 3_666 ?
Se3 Li1 Li2 59.8(5) 1_554 3_666 ?
Se3 Li1 Li2 130.3(5) 3_566 3_666 ?
Li3 Li1 Li2 171.5(6) . 3_666 ?
Li1 Li1 Li2 98.0(6) 3_565 3_666 ?
Al1 Li1 Li2 92.9(4) 3_566 3_666 ?
Se1 Li1 Li4 53.5(2) . . ?
Se2 Li1 Li4 57.9(2) 3_566 . ?
Se3 Li1 Li4 116.8(4) 1_554 . ?
Se3 Li1 Li4 132.5(4) 3_566 . ?
Li3 Li1 Li4 98.7(4) . . ?
Li1 Li1 Li4 170.8(6) 3_565 . ?
Al1 Li1 Li4 96.0(3) 3_566 . ?
Li2 Li1 Li4 72.8(4) 3_666 . ?
Se1 Li1 Li2 63.9(4) . 1_554 ?
Se2 Li1 Li2 119.4(5) 3_566 1_554 ?
Se3 Li1 Li2 52.3(4) 1_554 1_554 ?
Se3 Li1 Li2 140.3(5) 3_566 1_554 ?
Li3 Li1 Li2 103.1(4) . 1_554 ?
Li1 Li1 Li2 98.8(6) 3_565 1_554 ?
Al1 Li1 Li2 168.5(4) 3_566 1_554 ?
Li2 Li1 Li2 75.9(3) 3_666 1_554 ?
Li4 Li1 Li2 78.7(5) . 1_554 ?
Se2 Li2 Se3 93.8(6) 1_655 . ?
Se2 Li2 Se3 93.8(6) 1_655 4_565 ?
Se3 Li2 Se3 90.5(7) . 4_565 ?
Se2 Li2 Se3 94.8(6) 1_655 3_667 ?
Se3 Li2 Se3 87.75(9) . 3_667 ?
Se3 Li2 Se3 171.4(10) 4_565 3_667 ?
Se2 Li2 Se3 94.8(6) 1_655 2_647 ?
Se3 Li2 Se3 171.4(10) . 2_647 ?
Se3 Li2 Se3 87.75(9) 4_565 2_647 ?
Se3 Li2 Se3 92.7(6) 3_667 2_647 ?
Se2 Li2 Li1 48.9(4) 1_655 3_666 ?
Se3 Li2 Li1 80.6(3) . 3_666 ?
Se3 Li2 Li1 140.2(9) 4_565 3_666 ?
Se3 Li2 Li1 47.7(3) 3_667 3_666 ?
Se3 Li2 Li1 106.1(7) 2_647 3_666 ?
Se2 Li2 Li1 48.9(4) 1_655 2_646 ?
Se3 Li2 Li1 140.2(9) . 2_646 ?
Se3 Li2 Li1 80.6(3) 4_565 2_646 ?
Se3 Li2 Li1 106.1(7) 3_667 2_646 ?
Se3 Li2 Li1 47.7(3) 2_647 2_646 ?
Li1 Li2 Li1 82.0(7) 3_666 2_646 ?
Se2 Li2 Li1 139.2(5) 1_655 4_566 ?
Se3 Li2 Li1 97.4(7) . 4_566 ?
Se3 Li2 Li1 47.2(4) 4_565 4_566 ?
Se3 Li2 Li1 124.6(8) 3_667 4_566 ?
Se3 Li2 Li1 75.2(4) 2_647 4_566 ?
Li1 Li2 Li1 171.9(7) 3_666 4_566 ?
Li1 Li2 Li1 104.1(3) 2_646 4_566 ?
Se2 Li2 Li1 139.2(5) 1_655 1_556 ?
Se3 Li2 Li1 47.2(4) . 1_556 ?
Se3 Li2 Li1 97.4(7) 4_565 1_556 ?
Se3 Li2 Li1 75.2(4) 3_667 1_556 ?
Se3 Li2 Li1 124.6(8) 2_647 1_556 ?
Li1 Li2 Li1 104.1(3) 3_666 1_556 ?
Li1 Li2 Li1 171.9(7) 2_646 1_556 ?
Li1 Li2 Li1 69.3(6) 4_566 1_556 ?
Se2 Li2 Li3 100.8(7) 1_655 1_656 ?
Se3 Li2 Li3 132.5(4) . 1_656 ?
Se3 Li2 Li3 132.5(4) 4_565 1_656 ?
Se3 Li2 Li3 46.5(3) 3_667 1_656 ?
Se3 Li2 Li3 46.5(3) 2_647 1_656 ?
Li1 Li2 Li3 76.1(5) 3_666 1_656 ?
Li1 Li2 Li3 76.1(5) 2_646 1_656 ?
Li1 Li2 Li3 100.0(6) 4_566 1_656 ?
Li1 Li2 Li3 100.0(6) 1_556 1_656 ?
Se2 Li3 Se3 110.2(2) . 2_546 ?
Se2 Li3 Se3 110.2(2) . 3_566 ?
Se3 Li3 Se3 113.3(3) 2_546 3_566 ?
Se2 Li3 Se1 100.7(3) . . ?
Se3 Li3 Se1 110.8(2) 2_546 . ?
Se3 Li3 Se1 110.8(2) 3_566 . ?
Se2 Li3 Li1 124.2(4) . 4_565 ?
Se3 Li3 Li1 56.7(3) 2_546 4_565 ?
Se3 Li3 Li1 124.9(4) 3_566 4_565 ?
Se1 Li3 Li1 54.6(3) . 4_565 ?
Se2 Li3 Li1 124.2(4) . . ?
Se3 Li3 Li1 124.9(4) 2_546 . ?
Se3 Li3 Li1 56.7(3) 3_566 . ?
Se1 Li3 Li1 54.6(3) . . ?
Li1 Li3 Li1 84.3(6) 4_565 . ?
Se2 Li3 Al1 50.45(16) . . ?
Se3 Li3 Al1 123.32(16) 2_546 . ?
Se3 Li3 Al1 123.32(16) 3_566 . ?
Se1 Li3 Al1 50.26(16) . . ?
Li1 Li3 Al1 89.2(4) 4_565 . ?
Li1 Li3 Al1 89.2(4) . . ?
Se2 Li3 Li4 58.10(15) . 2_546 ?
Se3 Li3 Li4 54.66(12) 2_546 2_546 ?
Se3 Li3 Li4 116.1(3) 3_566 2_546 ?
Se1 Li3 Li4 132.8(2) . 2_546 ?
Li1 Li3 Li4 100.0(2) 4_565 2_546 ?
Li1 Li3 Li4 172.6(4) . 2_546 ?
Al1 Li3 Li4 96.9(2) . 2_546 ?
Se2 Li3 Li4 58.10(15) . 1_455 ?
Se3 Li3 Li4 116.1(3) 2_546 1_455 ?
Se3 Li3 Li4 54.66(12) 3_566 1_455 ?
Se1 Li3 Li4 132.8(2) . 1_455 ?
Li1 Li3 Li4 172.6(4) 4_565 1_455 ?
Li1 Li3 Li4 100.0(2) . 1_455 ?
Al1 Li3 Li4 96.9(2) . 1_455 ?
Li4 Li3 Li4 75.04(19) 2_546 1_455 ?
Se2 Li3 Li2 123.4(5) . 1_454 ?
Se3 Li3 Li2 56.85(17) 2_546 1_454 ?
Se3 Li3 Li2 56.85(17) 3_566 1_454 ?
Se1 Li3 Li2 135.9(5) . 1_454 ?
Li1 Li3 Li2 95.3(5) 4_565 1_454 ?
Li1 Li3 Li2 95.3(5) . 1_454 ?
Al1 Li3 Li2 173.9(5) . 1_454 ?
Li4 Li3 Li2 78.3(4) 2_546 1_454 ?
Li4 Li3 Li2 78.3(4) 1_455 1_454 ?
Se1 Li4 Se1 180.0 3_666 . ?
Se1 Li4 Se3 88.01(4) 3_666 3_666 ?
Se1 Li4 Se3 91.99(4) . 3_666 ?
Se1 Li4 Se3 91.99(4) 3_666 . ?
Se1 Li4 Se3 88.01(4) . . ?
Se3 Li4 Se3 180.000(11) 3_666 . ?
Se1 Li4 Se2 88.13(5) 3_666 3_566 ?
Se1 Li4 Se2 91.87(5) . 3_566 ?
Se3 Li4 Se2 86.98(4) 3_666 3_566 ?
Se3 Li4 Se2 93.02(4) . 3_566 ?
Se1 Li4 Se2 91.87(5) 3_666 1_655 ?
Se1 Li4 Se2 88.13(5) . 1_655 ?
Se3 Li4 Se2 93.02(4) 3_666 1_655 ?
Se3 Li4 Se2 86.98(4) . 1_655 ?
Se2 Li4 Se2 180.0 3_566 1_655 ?
Se1 Li4 Li3 79.48(13) 3_666 3_566 ?
Se1 Li4 Li3 100.52(13) . 3_566 ?
Se3 Li4 Li3 131.77(12) 3_666 3_566 ?
Se3 Li4 Li3 48.23(12) . 3_566 ?
Se2 Li4 Li3 46.62(14) 3_566 3_566 ?
Se2 Li4 Li3 133.38(14) 1_655 3_566 ?
Se1 Li4 Li3 100.52(13) 3_666 1_655 ?
Se1 Li4 Li3 79.48(13) . 1_655 ?
Se3 Li4 Li3 48.23(12) 3_666 1_655 ?
Se3 Li4 Li3 131.77(12) . 1_655 ?
Se2 Li4 Li3 133.38(14) 3_566 1_655 ?
Se2 Li4 Li3 46.62(14) 1_655 1_655 ?
Li3 Li4 Li3 180.0 3_566 1_655 ?
Se1 Li4 Li1 47.40(16) 3_666 3_666 ?
Se1 Li4 Li1 132.60(16) . 3_666 ?
Se3 Li4 Li1 102.0(2) 3_666 3_666 ?
Se3 Li4 Li1 78.0(2) . 3_666 ?
Se2 Li4 Li1 133.41(17) 3_566 3_666 ?
Se2 Li4 Li1 46.59(17) 1_655 3_666 ?
Li3 Li4 Li1 102.8(3) 3_566 3_666 ?
Li3 Li4 Li1 77.2(3) 1_655 3_666 ?
Se1 Li4 Li1 132.60(16) 3_666 . ?
Se1 Li4 Li1 47.40(16) . . ?
Se3 Li4 Li1 78.0(2) 3_666 . ?
Se3 Li4 Li1 102.0(2) . . ?
Se2 Li4 Li1 46.59(17) 3_566 . ?
Se2 Li4 Li1 133.41(17) 1_655 . ?
Li3 Li4 Li1 77.2(3) 3_566 . ?
Li3 Li4 Li1 102.8(3) 1_655 . ?
Li1 Li4 Li1 180.0 3_666 . ?

_refine_diff_density_max         1.590
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.240

