# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_LiY(SO4)2
_database_code_depnum_ccdc_archive 'CCDC 2209391'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_date             2022-05-27T18:49:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'O8 S2 Y, Li'
_chemical_formula_sum            'Li O8 S2 Y'
_chemical_formula_weight         287.97
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 n 2'
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_Int_Tables_number      118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   7.57390(10)
_cell_length_b                   7.57390(10)
_cell_length_c                   5.4854(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     314.664(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      3.8
_cell_measurement_theta_max      28.31
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.093
_exptl_crystal_density_diffrn    3.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.159
_shelx_estimated_absorpt_T_max   0.459

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      0.138256
_diffrn_orient_matrix_ub_12      0.05917
_diffrn_orient_matrix_ub_13      -0.062485
_diffrn_orient_matrix_ub_21      -0.116859
_diffrn_orient_matrix_ub_22      0.085071
_diffrn_orient_matrix_ub_23      -0.055057
_diffrn_orient_matrix_ub_31      0.021524
_diffrn_orient_matrix_ub_32      0.081807
_diffrn_orient_matrix_ub_33      0.102461
_diffrn_measurement_device       '\three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and π scans'
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_number            12878
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.805
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.658
_reflns_number_total             398
_reflns_number_gt                397
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+0.1454P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.100(5)
_refine_ls_number_reflns         398
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0097
_refine_ls_R_factor_gt           0.0096
_refine_ls_wR_factor_ref         0.0273
_refine_ls_wR_factor_gt          0.0272
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 156 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Li1 Li 0.5 0.5 1 0.0143(17) Uani 1 4 d S T P . .
O1 O 0.4169(2) 0.1876(2) 0.5571(3) 0.0149(3) Uani 1 1 d . . . . .
O2 O 0.29599(19) 0.3948(2) 0.8526(3) 0.0109(3) Uani 1 1 d . . . . .
S1 S 0.28622(5) 0.21378(5) 0.75 0.00718(16) Uani 1 2 d S T P . .
Y1 Y 0.5 0 0.25 0.00650(14) Uani 1 4 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Li1 O2 1.9172(15) . ?
Li1 O2 1.9173(15) 3_567 ?
Li1 O2 1.9173(15) 2_665 ?
Li1 O2 1.9173(15) 4_657 ?
Li1 S1 3.03342(8) . ?
Li1 S1 3.03342(8) 4_657 ?
Li1 S1 3.03342(8) 2_665 ?
Li1 S1 3.03342(8) 3_567 ?
O1 S1 1.4622(16) . ?
O1 Y1 2.2921(16) . ?
O2 S1 1.4839(15) . ?
O2 Y1 2.4449(14) 3_566 ?
S1 Y1 3.0658(5) 3_566 ?

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
O2 Li1 O2 100.24(4) . 3_567 ?
O2 Li1 O2 130.12(10) . 2_665 ?
O2 Li1 O2 100.24(4) 3_567 2_665 ?
O2 Li1 O2 100.24(4) . 4_657 ?
O2 Li1 O2 130.12(10) 3_567 4_657 ?
O2 Li1 O2 100.24(4) 2_665 4_657 ?
O2 Li1 S1 23.39(4) . . ?
O2 Li1 S1 123.00(5) 3_567 . ?
O2 Li1 S1 122.45(5) 2_665 . ?
O2 Li1 S1 80.59(5) 4_657 . ?
O2 Li1 S1 123.00(5) . 4_657 ?
O2 Li1 S1 122.45(5) 3_567 4_657 ?
O2 Li1 S1 80.59(5) 2_665 4_657 ?
O2 Li1 S1 23.39(4) 4_657 4_657 ?
S1 Li1 S1 101.7930(10) . 4_657 ?
O2 Li1 S1 122.45(5) . 2_665 ?
O2 Li1 S1 80.59(5) 3_567 2_665 ?
O2 Li1 S1 23.39(4) 2_665 2_665 ?
O2 Li1 S1 123.01(5) 4_657 2_665 ?
S1 Li1 S1 126.245(2) . 2_665 ?
S1 Li1 S1 101.7930(10) 4_657 2_665 ?
O2 Li1 S1 80.59(5) . 3_567 ?
O2 Li1 S1 23.39(4) 3_567 3_567 ?
O2 Li1 S1 123.01(5) 2_665 3_567 ?
O2 Li1 S1 122.45(5) 4_657 3_567 ?
S1 Li1 S1 101.7930(10) . 3_567 ?
S1 Li1 S1 126.245(2) 4_657 3_567 ?
S1 Li1 S1 101.7930(10) 2_665 3_567 ?
S1 O1 Y1 143.29(10) . . ?
S1 O2 Li1 125.74(9) . . ?
S1 O2 Y1 99.67(7) . 3_566 ?
Li1 O2 Y1 134.47(7) . 3_566 ?
O1 S1 O1 109.88(14) . 8_556 ?
O1 S1 O2 111.47(9) . . ?
O1 S1 O2 110.12(10) 8_556 . ?
O1 S1 O2 110.12(10) . 8_556 ?
O1 S1 O2 111.47(9) 8_556 8_556 ?
O2 S1 O2 103.66(11) . 8_556 ?
O1 S1 Li1 94.83(7) . 5_454 ?
O1 S1 Li1 93.59(7) 8_556 5_454 ?
O2 S1 Li1 134.45(6) . 5_454 ?
O2 S1 Li1 30.86(6) 8_556 5_454 ?
O1 S1 Li1 93.59(7) . . ?
O1 S1 Li1 94.83(7) 8_556 . ?
O2 S1 Li1 30.86(6) . . ?
O2 S1 Li1 134.45(6) 8_556 . ?
Li1 S1 Li1 165.30(2) 5_454 . ?
O1 S1 Y1 125.06(7) . 3_566 ?
O1 S1 Y1 125.06(7) 8_556 3_566 ?
O2 S1 Y1 51.83(6) . 3_566 ?
O2 S1 Y1 51.83(6) 8_556 3_566 ?
Li1 S1 Y1 82.652(10) 5_454 3_566 ?
Li1 S1 Y1 82.652(10) . 3_566 ?
O1 Y1 O1 85.38(9) 8 7_545 ?
O1 Y1 O1 151.73(8) 8 2_655 ?
O1 Y1 O1 101.52(9) 7_545 2_655 ?
O1 Y1 O1 101.52(9) 8 . ?
O1 Y1 O1 151.73(8) 7_545 . ?
O1 Y1 O1 85.38(9) 2_655 . ?
O1 Y1 O2 130.40(5) 8 5_554 ?
O1 Y1 O2 71.96(6) 7_545 5_554 ?
O1 Y1 O2 77.35(6) 2_655 5_554 ?
O1 Y1 O2 83.14(6) . 5_554 ?
O1 Y1 O2 83.14(6) 8 3_556 ?
O1 Y1 O2 77.35(6) 7_545 3_556 ?
O1 Y1 O2 71.96(6) 2_655 3_556 ?
O1 Y1 O2 130.40(5) . 3_556 ?
O2 Y1 O2 130.60(7) 5_554 3_556 ?
O1 Y1 O2 71.96(6) 8 6_544 ?
O1 Y1 O2 130.40(5) 7_545 6_544 ?
O1 Y1 O2 83.14(6) 2_655 6_544 ?
O1 Y1 O2 77.35(6) . 6_544 ?
O2 Y1 O2 153.38(8) 5_554 6_544 ?
O2 Y1 O2 57.00(7) 3_556 6_544 ?
O1 Y1 O2 77.35(6) 8 4_656 ?
O1 Y1 O2 83.14(6) 7_545 4_656 ?
O1 Y1 O2 130.40(5) 2_655 4_656 ?
O1 Y1 O2 71.96(6) . 4_656 ?
O2 Y1 O2 57.00(7) 5_554 4_656 ?
O2 Y1 O2 153.38(8) 3_556 4_656 ?
O2 Y1 O2 130.60(7) 6_544 4_656 ?
O1 Y1 S1 104.13(4) 8 4_656 ?
O1 Y1 S1 75.87(4) 7_545 4_656 ?
O1 Y1 S1 104.13(4) 2_655 4_656 ?
O1 Y1 S1 75.87(4) . 4_656 ?
O2 Y1 S1 28.50(3) 5_554 4_656 ?
O2 Y1 S1 151.50(3) 3_556 4_656 ?
O2 Y1 S1 151.50(3) 6_544 4_656 ?
O2 Y1 S1 28.50(3) 4_656 4_656 ?
O1 Y1 S1 75.87(4) 8 3_556 ?
O1 Y1 S1 104.13(4) 7_545 3_556 ?
O1 Y1 S1 75.87(4) 2_655 3_556 ?
O1 Y1 S1 104.13(4) . 3_556 ?
O2 Y1 S1 151.50(3) 5_554 3_556 ?
O2 Y1 S1 28.50(3) 3_556 3_556 ?
O2 Y1 S1 28.50(3) 6_544 3_556 ?
O2 Y1 S1 151.50(3) 4_656 3_556 ?
S1 Y1 S1 180.000(10) 4_656 3_556 ?

####################################################################### 
# 
# 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_LiGd(SO4)2
_database_code_depnum_ccdc_archive 'CCDC 2209392'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_date             2022-04-26T17:08:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'Gd O8 S2, Li'
_chemical_formula_sum            'Gd Li O8 S2'
_chemical_formula_weight         356.31
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 n 2'
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_Int_Tables_number      118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   7.6335(3)
_cell_length_b                   7.6335(3)
_cell_length_c                   5.5514(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     323.48(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3903
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      28.38
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.058
_exptl_crystal_density_diffrn    3.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             326

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.159415
_diffrn_orient_matrix_ub_12      0.002536
_diffrn_orient_matrix_ub_13      -0.060956
_diffrn_orient_matrix_ub_21      -0.082949
_diffrn_orient_matrix_ub_22      0.014696
_diffrn_orient_matrix_ub_23      0.115373
_diffrn_orient_matrix_ub_31      0.012443
_diffrn_orient_matrix_ub_32      0.130132
_diffrn_orient_matrix_ub_33      -0.011841
_diffrn_measurement_device       '\three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_number            4682
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.54
_diffrn_reflns_theta_max         28.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.667
_reflns_number_total             415
_reflns_number_gt                413
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0494(17)
_refine_ls_number_reflns         415
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0072
_refine_ls_R_factor_gt           0.0071
_refine_ls_wR_factor_ref         0.0178
_refine_ls_wR_factor_gt          0.0178
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_restrained_S_all      1.25
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 165 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(12)
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
Li1 Li 0.5 0.5 1 0.016(2) Uani 1 4 d S T P . .
Gd1 Gd 0.5 0 0.25 0.00723(9) Uani 1 4 d S T P . .
S1 S 0.28662(6) 0.21338(6) 0.75 0.00817(13) Uani 1 2 d S T P . .
O1 O 0.4172(2) 0.1886(2) 0.5600(3) 0.0170(4) Uani 1 1 d . . . . .
O2 O 0.2969(2) 0.3927(2) 0.8534(3) 0.0118(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Li1 O2 1.9332(16) 2_567 ?
Li1 O2 1.9332(16) 3_665 ?
Li1 O2 1.9332(16) 4_657 ?
Li1 O2 1.9332(16) . ?
Gd1 O1 2.3311(18) 8 ?
Gd1 O1 2.3311(18) 6_545 ?
Gd1 O1 2.3311(18) 3_655 ?
Gd1 O1 2.3312(18) . ?
Gd1 O2 2.4774(16) 7_554 ?
Gd1 O2 2.4774(16) 2_556 ?
Gd1 O2 2.4774(16) 5_544 ?
Gd1 O2 2.4774(16) 4_656 ?
Gd1 S1 3.0942(6) 2_556 ?
Gd1 S1 3.0942(6) 4_656 ?
S1 O1 1.4634(18) . ?
S1 O1 1.4634(18) 8_556 ?
S1 O2 1.4861(16) 8_556 ?
S1 O2 1.4862(16) . ?

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
O2 Li1 O2 100.21(5) 2_567 3_665 ?
O2 Li1 O2 130.20(11) 2_567 4_657 ?
O2 Li1 O2 100.21(4) 3_665 4_657 ?
O2 Li1 O2 100.21(5) 2_567 . ?
O2 Li1 O2 130.20(11) 3_665 . ?
O2 Li1 O2 100.21(5) 4_657 . ?
O1 Gd1 O1 84.83(9) 8 6_545 ?
O1 Gd1 O1 151.64(9) 8 3_655 ?
O1 Gd1 O1 102.13(9) 6_545 3_655 ?
O1 Gd1 O1 102.13(9) 8 . ?
O1 Gd1 O1 151.64(9) 6_545 . ?
O1 Gd1 O1 84.83(9) 3_655 . ?
O1 Gd1 O2 130.27(6) 8 7_554 ?
O1 Gd1 O2 72.28(6) 6_545 7_554 ?
O1 Gd1 O2 77.60(6) 3_655 7_554 ?
O1 Gd1 O2 82.69(6) . 7_554 ?
O1 Gd1 O2 82.69(6) 8 2_556 ?
O1 Gd1 O2 77.60(6) 6_545 2_556 ?
O1 Gd1 O2 72.28(6) 3_655 2_556 ?
O1 Gd1 O2 130.27(6) . 2_556 ?
O2 Gd1 O2 131.21(7) 7_554 2_556 ?
O1 Gd1 O2 72.28(6) 8 5_544 ?
O1 Gd1 O2 130.27(6) 6_545 5_544 ?
O1 Gd1 O2 82.69(6) 3_655 5_544 ?
O1 Gd1 O2 77.60(6) . 5_544 ?
O2 Gd1 O2 153.21(9) 7_554 5_544 ?
O2 Gd1 O2 56.53(7) 2_556 5_544 ?
O1 Gd1 O2 77.60(6) 8 4_656 ?
O1 Gd1 O2 82.69(6) 6_545 4_656 ?
O1 Gd1 O2 130.27(6) 3_655 4_656 ?
O1 Gd1 O2 72.28(6) . 4_656 ?
O2 Gd1 O2 56.53(7) 7_554 4_656 ?
O2 Gd1 O2 153.21(9) 2_556 4_656 ?
O2 Gd1 O2 131.21(7) 5_544 4_656 ?
O1 Gd1 S1 75.82(4) 8 2_556 ?
O1 Gd1 S1 104.18(4) 6_545 2_556 ?
O1 Gd1 S1 75.82(4) 3_655 2_556 ?
O1 Gd1 S1 104.18(4) . 2_556 ?
O2 Gd1 S1 151.73(4) 7_554 2_556 ?
O2 Gd1 S1 28.27(4) 2_556 2_556 ?
O2 Gd1 S1 28.27(4) 5_544 2_556 ?
O2 Gd1 S1 151.73(4) 4_656 2_556 ?
O1 Gd1 S1 104.18(4) 8 4_656 ?
O1 Gd1 S1 75.82(4) 6_545 4_656 ?
O1 Gd1 S1 104.18(4) 3_655 4_656 ?
O1 Gd1 S1 75.82(4) . 4_656 ?
O2 Gd1 S1 28.27(4) 7_554 4_656 ?
O2 Gd1 S1 151.73(4) 2_556 4_656 ?
O2 Gd1 S1 151.73(4) 5_544 4_656 ?
O2 Gd1 S1 28.27(4) 4_656 4_656 ?
S1 Gd1 S1 180 2_556 4_656 ?
O1 S1 O1 110.08(15) . 8_556 ?
O1 S1 O2 110.00(11) . 8_556 ?
O1 S1 O2 111.18(10) 8_556 8_556 ?
O1 S1 O2 111.18(10) . . ?
O1 S1 O2 110.00(11) 8_556 . ?
O2 S1 O2 104.27(13) 8_556 . ?
O1 S1 Gd1 124.96(7) . 2_566 ?
O1 S1 Gd1 124.96(7) 8_556 2_566 ?
O2 S1 Gd1 52.13(6) 8_556 2_566 ?
O2 S1 Gd1 52.13(6) . 2_566 ?
S1 O1 Gd1 142.80(11) . . ?
S1 O2 Li1 126.53(10) . . ?
S1 O2 Gd1 99.60(8) . 2_566 ?
Li1 O2 Gd1 133.71(7) . 2_566 ?

####################################################################### 
# 
# 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_LiEu(SO4)2
_database_code_depnum_ccdc_archive 'CCDC 2209393'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_date             2022-05-11T23:56:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'Eu O8 S2, Li'
_chemical_formula_sum            'Eu Li O8 S2'
_chemical_formula_weight         351.02
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 n 2'
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_Int_Tables_number      118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   7.6490(2)
_cell_length_b                   7.6490(2)
_cell_length_c                   5.57730(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     326.312(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9497
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      28.3
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.072
_exptl_crystal_density_diffrn    3.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.110544
_diffrn_orient_matrix_ub_12      0.068903
_diffrn_orient_matrix_ub_13      0.015301
_diffrn_orient_matrix_ub_21      0.008931
_diffrn_orient_matrix_ub_22      -0.006763
_diffrn_orient_matrix_ub_23      0.178637
_diffrn_orient_matrix_ub_31      0.069226
_diffrn_orient_matrix_ub_32      0.1109
_diffrn_orient_matrix_ub_33      0.001388
_diffrn_measurement_device       '\three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_number            9459
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.767
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.663
_reflns_number_total             414
_reflns_number_gt                414
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0049P)²+0.1806P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.144(3)
_refine_ls_number_reflns         414
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0072
_refine_ls_R_factor_gt           0.0072
_refine_ls_wR_factor_ref         0.0189
_refine_ls_wR_factor_gt          0.0189
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_restrained_S_all      1.36
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 165 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(10)
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
Li1 Li 0.5 0.5 1 0.016(2) Uani 1 4 d S T P . .
Eu1 Eu 0.5 0 0.25 0.00732(11) Uani 1 4 d S T P . .
S1 S 0.28692(6) 0.21308(6) 0.75 0.00822(15) Uani 1 2 d S T P . .
O1 O 0.4171(3) 0.1881(3) 0.5612(4) 0.0174(4) Uani 1 1 d . . . . .
O2 O 0.2976(2) 0.3921(2) 0.8524(4) 0.0118(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Li1 O2 1.9378(18) 3_665 ?
Li1 O2 1.9378(18) 2_567 ?
Li1 O2 1.9378(18) 4_657 ?
Li1 O2 1.9378(18) . ?
Eu1 O1 2.342(2) . ?
Eu1 O1 2.342(2) 8 ?
Eu1 O1 2.342(2) 6_545 ?
Eu1 O1 2.342(2) 3_655 ?
Eu1 O2 2.4881(18) 7_554 ?
Eu1 O2 2.4881(18) 2_556 ?
Eu1 O2 2.4881(18) 5_544 ?
Eu1 O2 2.4881(18) 4_656 ?
Eu1 S1 3.1036(7) 4_656 ?
Eu1 S1 3.1036(7) 2_556 ?
S1 O1 1.462(2) . ?
S1 O1 1.462(2) 8_556 ?
S1 O2 1.4857(18) . ?
S1 O2 1.4857(18) 8_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Li1 O2 100.40(5) 3_665 2_567 ?
O2 Li1 O2 100.40(5) 3_665 4_657 ?
O2 Li1 O2 129.72(13) 2_567 4_657 ?
O2 Li1 O2 129.72(13) 3_665 . ?
O2 Li1 O2 100.40(5) 2_567 . ?
O2 Li1 O2 100.40(5) 4_657 . ?
O1 Eu1 O1 102.51(10) . 8 ?
O1 Eu1 O1 151.87(10) . 6_545 ?
O1 Eu1 O1 84.35(10) 8 6_545 ?
O1 Eu1 O1 84.35(10) . 3_655 ?
O1 Eu1 O1 151.87(10) 8 3_655 ?
O1 Eu1 O1 102.51(10) 6_545 3_655 ?
O1 Eu1 O2 82.75(7) . 7_554 ?
O1 Eu1 O2 129.98(7) 8 7_554 ?
O1 Eu1 O2 72.41(7) 6_545 7_554 ?
O1 Eu1 O2 77.65(7) 3_655 7_554 ?
O1 Eu1 O2 129.98(7) . 2_556 ?
O1 Eu1 O2 82.75(7) 8 2_556 ?
O1 Eu1 O2 77.65(7) 6_545 2_556 ?
O1 Eu1 O2 72.41(7) 3_655 2_556 ?
O2 Eu1 O2 131.29(8) 7_554 2_556 ?
O1 Eu1 O2 77.64(7) . 5_544 ?
O1 Eu1 O2 72.41(7) 8 5_544 ?
O1 Eu1 O2 129.98(7) 6_545 5_544 ?
O1 Eu1 O2 82.75(7) 3_655 5_544 ?
O2 Eu1 O2 153.46(10) 7_554 5_544 ?
O2 Eu1 O2 56.33(8) 2_556 5_544 ?
O1 Eu1 O2 72.41(7) . 4_656 ?
O1 Eu1 O2 77.65(7) 8 4_656 ?
O1 Eu1 O2 82.75(7) 6_545 4_656 ?
O1 Eu1 O2 129.98(7) 3_655 4_656 ?
O2 Eu1 O2 56.33(8) 7_554 4_656 ?
O2 Eu1 O2 153.46(10) 2_556 4_656 ?
O2 Eu1 O2 131.29(8) 5_544 4_656 ?
O1 Eu1 S1 75.94(5) . 4_656 ?
O1 Eu1 S1 104.07(5) 8 4_656 ?
O1 Eu1 S1 75.93(5) 6_545 4_656 ?
O1 Eu1 S1 104.07(5) 3_655 4_656 ?
O2 Eu1 S1 28.16(4) 7_554 4_656 ?
O2 Eu1 S1 151.84(4) 2_556 4_656 ?
O2 Eu1 S1 151.84(4) 5_544 4_656 ?
O2 Eu1 S1 28.16(4) 4_656 4_656 ?
O1 Eu1 S1 104.06(5) . 2_556 ?
O1 Eu1 S1 75.93(5) 8 2_556 ?
O1 Eu1 S1 104.07(5) 6_545 2_556 ?
O1 Eu1 S1 75.93(5) 3_655 2_556 ?
O2 Eu1 S1 151.84(4) 7_554 2_556 ?
O2 Eu1 S1 28.16(4) 2_556 2_556 ?
O2 Eu1 S1 28.16(4) 5_544 2_556 ?
O2 Eu1 S1 151.84(4) 4_656 2_556 ?
S1 Eu1 S1 180.000(12) 4_656 2_556 ?
O1 S1 O1 109.93(17) . 8_556 ?
O1 S1 O2 111.07(12) . . ?
O1 S1 O2 110.11(12) 8_556 . ?
O1 S1 O2 110.11(12) . 8_556 ?
O1 S1 O2 111.07(12) 8_556 8_556 ?
O2 S1 O2 104.45(14) . 8_556 ?
O1 S1 Eu1 125.03(8) . 2_566 ?
O1 S1 Eu1 125.03(8) 8_556 2_566 ?
O2 S1 Eu1 52.22(7) . 2_566 ?
O2 S1 Eu1 52.22(7) 8_556 2_566 ?
S1 O1 Eu1 142.98(12) . . ?
S1 O2 Li1 126.87(11) . . ?
S1 O2 Eu1 99.61(9) . 2_566 ?
Li1 O2 Eu1 133.40(8) . 2_566 ?

