# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CsAl3(SeO3)2(Se2O5)3
_database_code_depnum_ccdc_archive 'CCDC 2373768'
loop_
_audit_author_name
_audit_author_address
'Yi Zheng'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'Al3 O21 Se8, Cs'
_chemical_formula_sum            'Al3 Cs O21 Se8'
_chemical_formula_weight         1181.515
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.06458 0.05193 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cs -0.32720 2.13113 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           ' P -6c -2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+y,-x,-z+1/2
3 -y,x-y,-z+1/2
4 -y,x-y,z
5 -x+y,-x,z
6 x-y,-y,-z
7 -x,-x+y,-z
8 y,x,-z
9 x,y,-z+1/2
10 y,x,z+1/2
11 x-y,-y,z+1/2
12 -x,-x+y,z+1/2

_symmetry_Int_Tables_number      190
_cell_length_a                   10.4188(6)
_cell_length_b                   10.4188(6)
_cell_length_c                   10.3323(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     971.32(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.257
_exptl_absorpt_coefficient_mu    17.137
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0637 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.7307.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.040
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068.414
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.025
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7281
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9987
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                755
_reflns_number_total             793
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.6796
_refine_diff_density_min         -0.6316
_refine_diff_density_rms         0.1581
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.024(13)
_refine_ls_d_res_high            0.7698
_refine_ls_d_res_low             9.0229
_refine_ls_goodness_of_fit_ref   1.0526
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     56
_refine_ls_number_reflns         793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.0526
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+1.0314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0432
_olex2_refinement_description    
;
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cs1 Cs 1.0 0.0 0.0 0.02389(19) Uani 1.000000 6 S T P
Se1 Se 1.23045(7) 0.37090(7) 0.25 0.00905(14) Uani 1.000000 2 S T P
Se2 Se 0.6666666666666666 0.3333333333333333 0.52708(7) 0.00892(15) Uani
1.000000 3 S T P
Se3 Se 0.94331(7) 0.36861(8) 0.25 0.00943(15) Uani 1.000000 2 S T P
Al1 Al 1.0 0.58863(19) 0.5 0.0095(4) Uani 1.000000 2 S T P
O1 O 1.2615(4) 0.2904(3) 0.1241(3) 0.0134(7) Uani 1.000000 1 . . .
O2 O 1.0421(3) 0.4806(4) 0.3726(3) 0.0147(7) Uani 1.000000 1 . . .
O3 O 1.0290(5) 0.2565(5) 0.25 0.0130(9) Uani 1.000000 2 S T P
O4 O 0.7999(4) 0.4852(4) 0.4505(3) 0.0124(7) Uani 1.000000 1 . . .


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
Cs1 O1 3.159(3) . ?
Cs1 O1 3.159(3) 5_765 ?
Cs1 O1 3.159(3) 4_645 ?
Cs1 O1 3.159(3) 7_765 ?
Cs1 O1 3.159(3) 6 ?
Cs1 O1 3.159(3) 8_645 ?
Cs1 O3 3.619(3) 8_645 ?
Cs1 O3 3.619(3) . ?
Cs1 O3 3.619(3) 6 ?
Cs1 O3 3.619(3) 7_765 ?
Cs1 O3 3.619(3) 3_645 ?
Cs1 O3 3.619(3) 2_765 ?
Se1 O1 1.665(3) . ?
Se1 O1 1.665(3) 9 ?
Se1 O3 1.823(5) . ?
Se2 O4 1.692(3) 4_655 ?
Se2 O4 1.692(3) 5_665 ?
Se2 O4 1.692(3) . ?
Se3 O2 1.680(3) . ?
Se3 O2 1.680(3) 9 ?
Se3 O3 1.790(5) . ?
Al1 O1 1.924(4) 11_565 ?
Al1 O1 1.924(4) 2_775 ?
Al1 O2 1.920(3) . ?
Al1 O2 1.920(3) 7_766 ?
Al1 O4 1.877(3) . ?
Al1 O4 1.877(3) 7_766 ?

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
O1 Cs1 O1 104.65(7) 4_645 . ?
O1 Cs1 O1 104.65(7) 7_765 6 ?
O1 Cs1 O1 104.65(7) 8_645 6 ?
O1 Cs1 O1 134.89(12) 7_765 5_765 ?
O1 Cs1 O1 134.89(12) 8_645 4_645 ?
O1 Cs1 O1 116.45(12) 8_645 5_765 ?
O1 Cs1 O1 134.89(12) 6 . ?
O1 Cs1 O1 104.65(7) 5_765 . ?
O1 Cs1 O1 116.45(12) 6 4_645 ?
O1 Cs1 O1 48.94(12) 8_645 . ?
O1 Cs1 O1 48.94(12) 6 5_765 ?
O1 Cs1 O1 104.65(7) 5_765 4_645 ?
O1 Cs1 O1 116.45(12) 7_765 . ?
O1 Cs1 O1 48.94(12) 7_765 4_645 ?
O1 Cs1 O1 104.65(7) 8_645 7_765 ?
O3 Cs1 O1 87.85(9) 3_645 7_765 ?
O3 Cs1 O1 60.20(9) 8_645 6 ?
O3 Cs1 O1 44.72(9) 3_645 4_645 ?
O3 Cs1 O1 158.40(8) 6 . ?
O3 Cs1 O1 88.67(9) 2_765 8_645 ?
O3 Cs1 O1 87.85(9) 6 5_765 ?
O3 Cs1 O1 87.85(9) 8_645 . ?
O3 Cs1 O1 60.20(9) 6 7_765 ?
O3 Cs1 O1 44.72(9) 8_645 8_645 ?
O3 Cs1 O1 88.67(9) 7_765 . ?
O3 Cs1 O1 87.85(9) 7_765 4_645 ?
O3 Cs1 O1 158.40(8) 7_765 5_765 ?
O3 Cs1 O1 109.79(8) 7_765 6 ?
O3 Cs1 O1 44.72(9) 7_765 7_765 ?
O3 Cs1 O1 158.40(8) 8_645 4_645 ?
O3 Cs1 O1 44.72(9) . . ?
O3 Cs1 O1 88.67(9) 3_645 6 ?
O3 Cs1 O1 60.20(9) . 4_645 ?
O3 Cs1 O1 88.67(9) 8_645 5_765 ?
O3 Cs1 O1 109.79(8) . 5_765 ?
O3 Cs1 O1 109.79(8) 3_645 . ?
O3 Cs1 O1 158.40(8) . 6 ?
O3 Cs1 O1 158.40(8) 3_645 8_645 ?
O3 Cs1 O1 88.67(9) . 7_765 ?
O3 Cs1 O1 158.40(8) 2_765 7_765 ?
O3 Cs1 O1 87.85(9) . 8_645 ?
O3 Cs1 O1 88.67(9) 6 4_645 ?
O3 Cs1 O1 60.20(9) 2_765 . ?
O3 Cs1 O1 60.20(9) 3_645 5_765 ?
O3 Cs1 O1 109.79(8) 2_765 4_645 ?
O3 Cs1 O1 44.72(9) 6 6 ?
O3 Cs1 O1 44.72(9) 2_765 5_765 ?
O3 Cs1 O1 109.79(8) 8_645 7_765 ?
O3 Cs1 O1 87.85(9) 2_765 6 ?
O3 Cs1 O1 109.79(8) 6 8_645 ?
O3 Cs1 O1 60.20(9) 7_765 8_645 ?
O3 Cs1 O3 91.67(11) 7_765 . ?
O3 Cs1 O3 131.47(13) 6 2_765 ?
O3 Cs1 O3 74.69(8) 3_645 . ?
O3 Cs1 O3 146.79(14) 6 . ?
O3 Cs1 O3 146.79(14) 8_645 3_645 ?
O3 Cs1 O3 74.69(8) 8_645 6 ?
O3 Cs1 O3 74.69(8) 7_765 6 ?
O3 Cs1 O3 146.79(14) 7_765 2_765 ?
O3 Cs1 O3 91.67(11) 6 3_645 ?
O3 Cs1 O3 131.47(13) 8_645 . ?
O3 Cs1 O3 74.69(8) 8_645 7_765 ?
O3 Cs1 O3 131.47(13) 7_765 3_645 ?
O3 Cs1 O3 91.67(11) 8_645 2_765 ?
O3 Cs1 O3 74.69(8) 3_645 2_765 ?
O3 Cs1 O3 74.69(8) 2_765 . ?
O1 Se1 O1 102.8(2) 9 . ?
O3 Se1 O1 96.94(15) . . ?
O3 Se1 O1 96.94(15) . 9 ?
O4 Se2 O4 99.87(13) 4_655 . ?
O4 Se2 O4 99.87(13) 5_665 . ?
O4 Se2 O4 99.87(13) 5_665 4_655 ?
O2 Se3 O2 97.8(2) 9 . ?
O3 Se3 O2 96.93(14) . . ?
O3 Se3 O2 96.93(14) . 9 ?
O1 Al1 O1 85.7(2) 11_565 2_775 ?
O2 Al1 O1 91.71(13) . 2_775 ?
O2 Al1 O1 175.81(14) . 11_565 ?
O2 Al1 O1 175.81(14) 7_766 2_775 ?
O2 Al1 O1 91.71(13) 7_766 11_565 ?
O2 Al1 O2 91.1(2) 7_766 . ?
O4 Al1 O1 93.73(15) . 11_565 ?
O4 Al1 O1 87.84(14) . 2_775 ?
O4 Al1 O1 87.84(14) 7_766 11_565 ?
O4 Al1 O1 93.73(15) 7_766 2_775 ?
O4 Al1 O2 89.06(14) 7_766 . ?
O4 Al1 O2 89.45(13) . . ?
O4 Al1 O2 89.06(14) . 7_766 ?
O4 Al1 O2 89.45(13) 7_766 7_766 ?
O4 Al1 O4 177.9(2) 7_766 . ?
Se1 O1 Cs1 120.53(15) . . ?
Al1 O1 Cs1 112.69(14) 3_755 . ?
Al1 O1 Se1 119.28(18) 3_755 . ?
Al1 O2 Se3 133.12(18) . 9 ?
Cs1 O3 Cs1 91.07(11) 2_765 . ?
Se1 O3 Cs1 97.26(14) . . ?
Se1 O3 Cs1 97.26(14) . 2_765 ?
Se3 O3 Cs1 126.66(10) . . ?
Se3 O3 Cs1 126.66(10) . 2_765 ?
Se3 O3 Se1 111.1(2) . . ?
Al1 O4 Se2 124.45(17) . 4_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 O1 Se1 O1 90.96(16) . . . 9 ?
Cs1 O1 Se1 O1 90.96(16) 4_645 . . 9 ?
Cs1 O1 Se1 O1 90.96(16) 5_765 . . 9 ?
Cs1 O1 Se1 O1 90.96(16) 7_765 . . 9 ?
Cs1 O1 Se1 O1 90.96(16) 6 . . 9 ?
Cs1 O1 Se1 O1 90.96(16) 8_645 . . 9 ?
Cs1 O1 Se1 O3 -7.8(2) 5_765 . . . ?
Cs1 O1 Se1 O3 -7.8(2) 4_645 . . . ?
Cs1 O1 Se1 O3 -7.8(2) . . . . ?
Cs1 O1 Se1 O3 -7.8(2) 7_765 . . . ?
Cs1 O1 Se1 O3 -7.8(2) 6 . . . ?
Cs1 O1 Se1 O3 -7.8(2) 8_645 . . . ?
Se2 O4 Se2 O4 41.1 . . 4_655 4_655 ?
Se2 O4 Se2 O4 0(399999) . . 4_655 5_665 ?
Se2 O4 Se2 O4 -172.8 . 4_655 5_665 . ?
Se2 O4 Se2 O4 83.1 4_655 5_665 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RbAl3(SeO3)2(Se2O5)3
_database_code_depnum_ccdc_archive 'CCDC 2373774'
loop_
_audit_author_name
_audit_author_address
'Yi Zheng'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-08 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            'Al3 O21 Rb Se8'
_chemical_formula_weight         1134.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

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

_cell_length_a                   10.3122(7)
_cell_length_b                   10.3122(7)
_cell_length_c                   10.3332(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     951.63(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2216
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.958
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   0.5449
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    18.148
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_T_max  0.6971
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.7524.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4677
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         27.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             775
_reflns_number_gt                737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.100(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         775
_refine_ls_number_parameters     58
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0435
_refine_ls_wR_factor_gt          0.0422
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Se1 Se 0.77501(9) 0.14054(10) 0.750000 0.0086(2) Uani 1 2 d S T P . .
Se2 Se 0.666667 0.333333 0.52919(9) 0.0084(2) Uani 1 3 d S T P . .
Se3 Se 1.06056(10) 0.43249(11) 0.750000 0.0088(2) Uani 1 2 d S T P . .
Rb1 Rb 1.000000 0.000000 0.500000 0.0301(4) Uani 1 6 d S T P . .
Al1 Al 1.000000 0.5945(3) 0.500000 0.0083(6) Uani 1 2 d S T P . .
O1 O 0.9586(5) 0.4426(5) 0.6272(3) 0.0143(10) Uani 1 1 d . . . . .
O2 O 0.9782(7) 0.2326(7) 0.750000 0.0126(13) Uani 1 2 d S T P . .
O3 O 0.7973(5) 0.4898(5) 0.4529(4) 0.0119(10) Uani 1 1 d . . . . .
O4 O 0.7454(5) 0.0284(5) 0.6243(4) 0.0137(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 O4 1.663(4) . ?
Se1 O4 1.663(4) 4_556 ?
Se1 O2 1.818(6) . ?
Se2 O3 1.693(4) . ?
Se2 O3 1.693(4) 3_665 ?
Se2 O3 1.693(4) 2_655 ?
Se3 O1 1.684(4) 4_556 ?
Se3 O1 1.684(4) . ?
Se3 O2 1.794(7) . ?
Rb1 O4 3.066(4) . ?
Rb1 O4 3.066(4) 3_765 ?
Rb1 O4 3.066(4) 8_556 ?
Rb1 O4 3.066(4) 7_646 ?
Rb1 O4 3.066(4) 9_766 ?
Rb1 O4 3.066(4) 2_645 ?
Rb1 O2 3.608(4) 8_556 ?
Rb1 O2 3.608(4) 3_765 ?
Rb1 O2 3.608(4) 7_646 ?
Rb1 O2 3.608(4) 9_766 ?
Rb1 O2 3.608(4) 2_645 ?
Rb1 O2 3.608(4) . ?
Al1 O3 1.875(4) . ?
Al1 O3 1.875(4) 9_766 ?
Al1 O1 1.923(4) 9_766 ?
Al1 O1 1.923(4) . ?
Al1 O4 1.923(5) 2_655 ?
Al1 O4 1.923(5) 7_656 ?

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
O4 Se1 O4 102.8(3) . 4_556 ?
O4 Se1 O2 97.2(2) . . ?
O4 Se1 O2 97.2(2) 4_556 . ?
O3 Se2 O3 100.07(17) . 3_665 ?
O3 Se2 O3 100.07(17) . 2_655 ?
O3 Se2 O3 100.07(17) 3_665 2_655 ?
O1 Se3 O1 97.8(3) 4_556 . ?
O1 Se3 O2 96.86(19) 4_556 . ?
O1 Se3 O2 96.86(19) . . ?
O4 Rb1 O4 103.70(10) . 3_765 ?
O4 Rb1 O4 50.55(16) . 8_556 ?
O4 Rb1 O4 135.29(16) 3_765 8_556 ?
O4 Rb1 O4 135.29(16) . 7_646 ?
O4 Rb1 O4 116.81(17) 3_765 7_646 ?
O4 Rb1 O4 103.70(10) 8_556 7_646 ?
O4 Rb1 O4 116.81(17) . 9_766 ?
O4 Rb1 O4 50.55(16) 3_765 9_766 ?
O4 Rb1 O4 103.70(10) 8_556 9_766 ?
O4 Rb1 O4 103.70(10) 7_646 9_766 ?
O4 Rb1 O4 103.70(10) . 2_645 ?
O4 Rb1 O4 103.70(10) 3_765 2_645 ?
O4 Rb1 O4 116.81(17) 8_556 2_645 ?
O4 Rb1 O4 50.55(16) 7_646 2_645 ?
O4 Rb1 O4 135.29(16) 9_766 2_645 ?
O4 Rb1 O2 89.47(12) . 8_556 ?
O4 Rb1 O2 159.03(11) 3_765 8_556 ?
O4 Rb1 O2 45.21(13) 8_556 8_556 ?
O4 Rb1 O2 58.65(13) 7_646 8_556 ?
O4 Rb1 O2 108.96(11) 9_766 8_556 ?
O4 Rb1 O2 88.58(12) 2_645 8_556 ?
O4 Rb1 O2 108.96(11) . 3_765 ?
O4 Rb1 O2 45.21(13) 3_765 3_765 ?
O4 Rb1 O2 159.03(11) 8_556 3_765 ?
O4 Rb1 O2 88.58(12) 7_646 3_765 ?
O4 Rb1 O2 89.47(12) 9_766 3_765 ?
O4 Rb1 O2 58.65(13) 2_645 3_765 ?
O2 Rb1 O2 144.9(2) 8_556 3_765 ?
O4 Rb1 O2 159.03(11) . 7_646 ?
O4 Rb1 O2 88.58(12) 3_765 7_646 ?
O4 Rb1 O2 108.96(11) 8_556 7_646 ?
O4 Rb1 O2 45.21(13) 7_646 7_646 ?
O4 Rb1 O2 58.65(13) 9_766 7_646 ?
O4 Rb1 O2 89.47(12) 2_645 7_646 ?
O2 Rb1 O2 74.39(11) 8_556 7_646 ?
O2 Rb1 O2 91.79(14) 3_765 7_646 ?
O4 Rb1 O2 88.58(12) . 9_766 ?
O4 Rb1 O2 89.47(12) 3_765 9_766 ?
O4 Rb1 O2 58.65(13) 8_556 9_766 ?
O4 Rb1 O2 108.96(11) 7_646 9_766 ?
O4 Rb1 O2 45.21(13) 9_766 9_766 ?
O4 Rb1 O2 159.03(11) 2_645 9_766 ?
O2 Rb1 O2 74.39(11) 8_556 9_766 ?
O2 Rb1 O2 133.51(18) 3_765 9_766 ?
O2 Rb1 O2 74.39(11) 7_646 9_766 ?
O4 Rb1 O2 58.65(13) . 2_645 ?
O4 Rb1 O2 108.96(11) 3_765 2_645 ?
O4 Rb1 O2 88.58(12) 8_556 2_645 ?
O4 Rb1 O2 89.47(12) 7_646 2_645 ?
O4 Rb1 O2 159.03(11) 9_766 2_645 ?
O4 Rb1 O2 45.21(13) 2_645 2_645 ?
O2 Rb1 O2 91.79(14) 8_556 2_645 ?
O2 Rb1 O2 74.39(11) 3_765 2_645 ?
O2 Rb1 O2 133.51(18) 7_646 2_645 ?
O2 Rb1 O2 144.9(2) 9_766 2_645 ?
O4 Rb1 O2 45.21(13) . . ?
O4 Rb1 O2 58.65(13) 3_765 . ?
O4 Rb1 O2 89.47(12) 8_556 . ?
O4 Rb1 O2 159.03(11) 7_646 . ?
O4 Rb1 O2 88.58(12) 9_766 . ?
O4 Rb1 O2 108.96(11) 2_645 . ?
O2 Rb1 O2 133.51(18) 8_556 . ?
O2 Rb1 O2 74.39(11) 3_765 . ?
O2 Rb1 O2 144.9(2) 7_646 . ?
O2 Rb1 O2 91.79(14) 9_766 . ?
O2 Rb1 O2 74.39(11) 2_645 . ?
O3 Al1 O3 177.9(3) . 9_766 ?
O3 Al1 O1 89.71(18) . 9_766 ?
O3 Al1 O1 88.80(19) 9_766 9_766 ?
O3 Al1 O1 88.80(19) . . ?
O3 Al1 O1 89.71(18) 9_766 . ?
O1 Al1 O1 90.5(3) 9_766 . ?
O3 Al1 O4 93.4(2) . 2_655 ?
O3 Al1 O4 88.15(19) 9_766 2_655 ?
O1 Al1 O4 176.1(2) 9_766 2_655 ?
O1 Al1 O4 91.95(18) . 2_655 ?
O3 Al1 O4 88.15(19) . 7_656 ?
O3 Al1 O4 93.4(2) 9_766 7_656 ?
O1 Al1 O4 91.95(18) 9_766 7_656 ?
O1 Al1 O4 176.07(19) . 7_656 ?
O4 Al1 O4 85.8(3) 2_655 7_656 ?
O3 Al1 Rb1 91.06(16) . 1_565 ?
O3 Al1 Rb1 91.06(16) 9_766 1_565 ?
O1 Al1 Rb1 134.75(13) 9_766 1_565 ?
O1 Al1 Rb1 134.75(13) . 1_565 ?
O4 Al1 Rb1 42.89(14) 2_655 1_565 ?
O4 Al1 Rb1 42.89(14) 7_656 1_565 ?
Se3 O1 Al1 132.4(2) . . ?
Se3 O2 Se1 111.1(3) . . ?
Se3 O2 Rb1 127.79(14) . . ?
Se1 O2 Rb1 95.25(18) . . ?
Se3 O2 Rb1 127.79(14) . 4_556 ?
Se1 O2 Rb1 95.25(18) . 4_556 ?
Rb1 O2 Rb1 91.45(14) . 4_556 ?
Se2 O3 Al1 123.7(2) . . ?
Se1 O4 Al1 118.8(2) . 3_665 ?
Se1 O4 Rb1 121.7(2) . . ?
Al1 O4 Rb1 111.84(19) 3_665 . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_KAl3(SeO3)2(Se2O5)3
_database_code_depnum_ccdc_archive 'CCDC 2373771'
loop_
_audit_author_name
_audit_author_address
'Yi Zheng'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'Al3 O21 Se8, K'
_chemical_formula_sum            'Al3 K O21 Se8'
_chemical_formula_weight         1087.706
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.06458 0.05193 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
K 0.20133 0.25084 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           ' P -6c -2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+y,-x,-z+1/2
3 -y,x-y,-z+1/2
4 -y,x-y,z
5 -x+y,-x,z
6 x-y,-y,-z
7 -x,-x+y,-z
8 y,x,-z
9 x,y,-z+1/2
10 y,x,z+1/2
11 x-y,-y,z+1/2
12 -x,-x+y,z+1/2

_symmetry_Int_Tables_number      190
_cell_length_a                   10.2440(2)
_cell_length_b                   10.2440(2)
_cell_length_c                   10.3324(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     939.01(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.395
_cell_measurement_theta_min      2.296
_exptl_absorpt_coefficient_mu    16.038
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5098
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0646 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.6772.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.847
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7157
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.30
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                745
_reflns_number_total             763
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5840
_refine_diff_density_min         -0.4831
_refine_diff_density_rms         0.1068
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.008(11)
_refine_ls_d_res_high            0.7699
_refine_ls_d_res_low             8.8716
_refine_ls_extinction_coef       0.0169(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0407
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     57
_refine_ls_number_reflns         763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0153
_refine_ls_restrained_S_all      1.0407
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+0.3880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0374
_olex2_refinement_description    
;
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se1 Se 0.6666666666666666 0.3333333333333333 0.46962(5) 0.00800(13) Uani
1.000000 3 S T P
Se2 Se 0.36171(5) 0.14113(5) 0.25 0.00869(12) Uani 1.000000 2 S T P
Se3 Se 0.37514(5) 0.43821(5) 0.25 0.00865(12) Uani 1.000000 2 S T P
K1 K 0.0 0.0 0.0 0.0396(5) Uani 1.000000 6 S T P
Al1 Al 0.59948(13) 0.59948(13) 0.5 0.0084(3) Uani 1.000000 2 S T P
O1 O 0.4876(3) 0.4476(2) 0.37213(18) 0.0133(5) Uani 1.000000 1 . . .
O2 O 0.6964(3) 0.4924(2) 0.54639(19) 0.0118(5) Uani 1.000000 1 . . .
O3 O 0.2767(3) 0.0283(2) 0.1236(2) 0.0132(5) Uani 1.000000 1 . . .
O4 O 0.2544(3) 0.2375(4) 0.25 0.0133(6) Uani 1.000000 2 S T P


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 O2 1.697(2) . ?
Se1 O2 1.697(2) 4_655 ?
Se1 O2 1.697(2) 5_665 ?
Se2 O3 1.671(2) 9 ?
Se2 O3 1.671(2) . ?
Se2 O4 1.807(3) . ?
Se3 O1 1.679(2) . ?
Se3 O1 1.679(2) 9 ?
Se3 O4 1.793(3) . ?
K1 O3 2.988(2) 7 ?
K1 O3 2.988(2) 6 ?
K1 O3 2.988(2) . ?
K1 O3 2.988(2) 8 ?
K1 O3 2.988(2) 5 ?
K1 O3 2.988(2) 4 ?
Al1 O1 1.922(2) 8_556 ?
Al1 O1 1.922(2) . ?
Al1 O2 1.873(2) 8_556 ?
Al1 O2 1.873(2) . ?
Al1 O3 1.921(2) 12_665 ?
Al1 O3 1.921(2) 2_665 ?

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 Se1 O2 99.93(9) 5_665 . ?
O2 Se1 O2 99.93(9) 4_655 5_665 ?
O2 Se1 O2 99.93(8) 4_655 . ?
O3 Se2 O3 102.76(16) 9 . ?
O4 Se2 O3 97.40(10) . . ?
O4 Se2 O3 97.40(10) . 9 ?
O1 Se3 O1 97.47(15) . 9 ?
O4 Se3 O1 97.23(10) . 9 ?
O4 Se3 O1 97.23(10) . . ?
O3 K1 O3 103.06(5) 7 6 ?
O3 K1 O3 51.65(8) 7 5 ?
O3 K1 O3 135.66(8) 7 . ?
O3 K1 O3 51.65(8) 8 4 ?
O3 K1 O3 116.96(9) 6 5 ?
O3 K1 O3 103.06(5) 8 7 ?
O3 K1 O3 116.96(9) 7 4 ?
O3 K1 O3 51.65(8) 6 . ?
O3 K1 O3 135.66(8) 6 4 ?
O3 K1 O3 116.96(9) 8 . ?
O3 K1 O3 103.06(5) 4 . ?
O3 K1 O3 135.66(8) 8 5 ?
O3 K1 O3 103.06(5) 5 . ?
O3 K1 O3 103.06(5) 5 4 ?
O3 K1 O3 103.06(5) 8 6 ?
O1 Al1 O1 90.73(14) 8_556 . ?
O2 Al1 O1 88.75(9) 8_556 8_556 ?
O2 Al1 O1 88.75(9) . . ?
O2 Al1 O1 89.03(10) 8_556 . ?
O2 Al1 O1 89.03(10) . 8_556 ?
O2 Al1 O2 176.83(16) . 8_556 ?
O3 Al1 O1 176.15(11) 2_665 8_556 ?
O3 Al1 O1 92.06(9) 12_665 8_556 ?
O3 Al1 O1 92.06(9) 2_665 . ?
O3 Al1 O1 176.15(11) 12_665 . ?
O3 Al1 O2 88.65(9) 2_665 8_556 ?
O3 Al1 O2 93.69(10) 2_665 . ?
O3 Al1 O2 93.69(10) 12_665 8_556 ?
O3 Al1 O2 88.65(9) 12_665 . ?
O3 Al1 O3 85.28(15) 12_665 2_665 ?
Al1 O1 Se3 132.64(12) . 9 ?
Al1 O2 Se1 123.32(12) 8_556 5_665 ?
K1 O3 Se2 122.82(11) . . ?
Al1 O3 Se2 117.94(13) 3_655 . ?
Al1 O3 K1 111.53(9) 3_655 . ?
Se3 O4 Se2 111.55(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 O2 Se1 O2 -137.4 . . 5_665 5_665 ?
Se1 O2 Se1 O2 0(250000) 5_665 4_655 . . ?
Se1 O2 Se1 O2 0(180000) . 5_665 4_655 . ?
Se1 O2 Se1 O2 -37.3 . . 5_665 4_655 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CsGa3(SeO3)2(Se2O5)3
_database_code_depnum_ccdc_archive 'CCDC 2373769'
loop_
_audit_author_name
_audit_author_address
'Yi Zheng'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'Ga3 O21 Se8, Cs'
_chemical_formula_sum            'Cs Ga3 O21 Se8'
_chemical_formula_weight         1309.740
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Cs -0.32720 2.13113 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           ' P -6c -2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+y,-x,-z+1/2
3 -y,x-y,-z+1/2
4 -y,x-y,z
5 -x+y,-x,z
6 x-y,-y,-z
7 -x,-x+y,-z
8 y,x,-z
9 x,y,-z+1/2
10 y,x,z+1/2
11 x-y,-y,z+1/2
12 -x,-x+y,z+1/2

_symmetry_Int_Tables_number      190
_cell_length_a                   10.5111(11)
_cell_length_b                   10.5111(11)
_cell_length_c                   10.5233(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1006.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.730
_cell_measurement_theta_min      3.877
_exptl_absorpt_coefficient_mu    20.329
_exptl_absorpt_correction_T_max  0.8356
_exptl_absorpt_correction_T_min  0.5453
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.6526.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.320
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.054
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7464
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9988
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.24
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                714
_reflns_number_total             831
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.3495
_refine_diff_density_min         -1.4164
_refine_diff_density_rms         0.3689
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             9.1029
_refine_ls_extinction_coef       0.00196(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0540
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     57
_refine_ls_number_reflns         831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.0540
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+5.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0692
_olex2_refinement_description    
;
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cs1 Cs 1.0 1.0 0.5 0.0254(4) Uani 1.000000 6 S T P
Se1 Se 0.77272(15) 0.63322(14) 0.25 0.0111(3) Uani 1.000000 2 S T P
Se3 Se 1.05471(14) 0.62963(16) 0.25 0.0110(3) Uani 1.000000 2 S T P
Se2 Se 0.3333333333333333 0.6666666666666666 0.52484(13) 0.0108(3) Uani
1.000000 3 S T P
Ga1 Ga 0.59136(14) 0.59136(14) 0.5 0.0104(3) Uani 1.000000 2 S T P
O1 O 0.9553(6) 0.5200(7) 0.1311(5) 0.0167(15) Uani 1.000000 1 . . .
O2 O 0.7440(7) 0.7140(7) 0.3733(6) 0.0168(15) Uani 1.000000 1 . . .
O3 O 0.4852(7) 0.6902(7) 0.4497(5) 0.0138(14) Uani 1.000000 1 . . .
O4 O 0.9733(10) 0.7450(9) 0.25 0.0135(19) Uani 1.000000 2 S T P


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
Cs1 O2 3.157(6) 5_675 ?
Cs1 O2 3.157(6) 8_556 ?
Cs1 O2 3.157(6) 7_766 ?
Cs1 O2 3.157(6) . ?
Cs1 O2 3.157(6) 4_765 ?
Cs1 O2 3.157(6) 6_676 ?
Cs1 O4 3.665(6) 3_765 ?
Cs1 O4 3.665(6) 12_765 ?
Cs1 O4 3.665(6) 11_675 ?
Cs1 O4 3.665(6) . ?
Cs1 O4 3.665(6) 10 ?
Cs1 O4 3.665(6) 5_675 ?
Se1 O2 1.659(6) . ?
Se1 O2 1.659(6) 9 ?
Se1 O4 1.830(9) . ?
Se3 O1 1.668(6) 9 ?
Se3 O1 1.668(6) . ?
Se3 O4 1.800(9) . ?
Se2 O3 1.685(6) 4_665 ?
Se2 O3 1.685(6) . ?
Se2 O3 1.685(6) 5_565 ?
Ga1 O1 2.011(6) 11_565 ?
Ga1 O1 2.011(6) 3_655 ?
Ga1 O2 1.986(6) 8_556 ?
Ga1 O2 1.986(6) . ?
Ga1 O3 1.939(6) . ?
Ga1 O3 1.939(6) 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 Cs1 O2 103.45(14) . 5_675 ?
O2 Cs1 O2 135.8(2) 8_556 4_765 ?
O2 Cs1 O2 116.5(2) 6_676 4_765 ?
O2 Cs1 O2 103.45(13) 4_765 5_675 ?
O2 Cs1 O2 51.1(2) 6_676 5_675 ?
O2 Cs1 O2 103.45(14) 4_765 . ?
O2 Cs1 O2 51.1(2) 8_556 . ?
O2 Cs1 O2 135.8(2) 7_766 5_675 ?
O2 Cs1 O2 103.45(14) 8_556 7_766 ?
O2 Cs1 O2 116.5(2) 7_766 . ?
O2 Cs1 O2 135.8(2) 6_676 . ?
O2 Cs1 O2 51.1(2) 7_766 4_765 ?
O2 Cs1 O2 103.45(13) 6_676 7_766 ?
O2 Cs1 O2 116.5(2) 8_556 5_675 ?
O2 Cs1 O2 103.45(14) 6_676 8_556 ?
O4 Cs1 O2 89.27(18) . 7_766 ?
O4 Cs1 O2 89.30(16) 12_765 4_765 ?
O4 Cs1 O2 108.46(15) . 5_675 ?
O4 Cs1 O2 159.11(15) . 6_676 ?
O4 Cs1 O2 159.11(15) 3_765 8_556 ?
O4 Cs1 O2 89.30(16) 10 . ?
O4 Cs1 O2 59.39(18) . 4_765 ?
O4 Cs1 O2 108.46(15) 10 7_766 ?
O4 Cs1 O2 59.39(18) 12_765 8_556 ?
O4 Cs1 O2 59.39(18) 10 6_676 ?
O4 Cs1 O2 89.27(18) 3_765 6_676 ?
O4 Cs1 O2 159.11(15) 11_675 . ?
O4 Cs1 O2 44.22(17) . . ?
O4 Cs1 O2 59.39(18) 11_675 7_766 ?
O4 Cs1 O2 159.11(15) 12_765 5_675 ?
O4 Cs1 O2 89.30(16) . 8_556 ?
O4 Cs1 O2 44.22(17) 5_675 5_675 ?
O4 Cs1 O2 89.27(18) 10 5_675 ?
O4 Cs1 O2 59.39(18) 5_675 . ?
O4 Cs1 O2 159.11(15) 10 4_765 ?
O4 Cs1 O2 108.46(15) 5_675 4_765 ?
O4 Cs1 O2 44.22(17) 10 8_556 ?
O4 Cs1 O2 159.11(15) 5_675 7_766 ?
O4 Cs1 O2 89.30(16) 11_675 5_675 ?
O4 Cs1 O2 89.27(18) 5_675 8_556 ?
O4 Cs1 O2 89.27(18) 11_675 4_765 ?
O4 Cs1 O2 89.30(16) 5_675 6_676 ?
O4 Cs1 O2 108.46(15) 11_675 8_556 ?
O4 Cs1 O2 59.39(18) 3_765 5_675 ?
O4 Cs1 O2 89.27(18) 12_765 . ?
O4 Cs1 O2 108.46(15) 3_765 . ?
O4 Cs1 O2 44.22(17) 12_765 7_766 ?
O4 Cs1 O2 44.22(17) 3_765 4_765 ?
O4 Cs1 O2 108.46(15) 12_765 6_676 ?
O4 Cs1 O2 89.30(16) 3_765 7_766 ?
O4 Cs1 O2 44.22(17) 11_675 6_676 ?
O4 Cs1 O4 132.4(3) 11_675 5_675 ?
O4 Cs1 O4 92.2(2) 10 5_675 ?
O4 Cs1 O4 74.17(15) 12_765 10 ?
O4 Cs1 O4 92.2(2) 11_675 3_765 ?
O4 Cs1 O4 146.4(3) 12_765 5_675 ?
O4 Cs1 O4 146.4(3) 11_675 . ?
O4 Cs1 O4 74.17(15) . 3_765 ?
O4 Cs1 O4 74.17(15) 11_675 10 ?
O4 Cs1 O4 146.4(3) 10 3_765 ?
O4 Cs1 O4 132.4(3) 10 . ?
O4 Cs1 O4 92.2(2) 12_765 . ?
O4 Cs1 O4 74.17(15) 3_765 5_675 ?
O4 Cs1 O4 74.17(15) 12_765 11_675 ?
O4 Cs1 O4 74.17(15) . 5_675 ?
O4 Cs1 O4 132.4(3) 12_765 3_765 ?
O2 Se1 O2 102.9(4) 9 . ?
O4 Se1 O2 96.8(3) . . ?
O4 Se1 O2 96.8(3) . 9 ?
O1 Se3 O1 97.3(4) . 9 ?
O4 Se3 O1 96.9(3) . . ?
O4 Se3 O1 96.9(3) . 9 ?
O3 Se2 O3 99.8(2) 4_665 . ?
O3 Se2 O3 99.8(2) 5_565 4_665 ?
O3 Se2 O3 99.8(2) 5_565 . ?
O1 Ga1 O1 91.3(4) 11_565 3_655 ?
O2 Ga1 O1 91.2(2) . 3_655 ?
O2 Ga1 O1 175.8(2) 8_556 3_655 ?
O2 Ga1 O1 175.8(2) . 11_565 ?
O2 Ga1 O1 91.2(2) 8_556 11_565 ?
O2 Ga1 O2 86.5(4) 8_556 . ?
O3 Ga1 O1 88.8(2) 8_556 3_655 ?
O3 Ga1 O1 89.6(2) 8_556 11_565 ?
O3 Ga1 O1 88.8(2) . 11_565 ?
O3 Ga1 O1 89.6(2) . 3_655 ?
O3 Ga1 O2 93.7(3) 8_556 . ?
O3 Ga1 O2 93.7(3) . 8_556 ?
O3 Ga1 O2 87.9(2) . . ?
O3 Ga1 O2 87.9(2) 8_556 8_556 ?
O3 Ga1 O3 177.7(4) 8_556 . ?
Ga1 O1 Se3 132.0(3) 2_665 9 ?
Se1 O2 Cs1 122.1(3) . 4_765 ?
Ga1 O2 Cs1 111.2(3) . 4_765 ?
Ga1 O2 Se1 119.2(3) . . ?
Ga1 O3 Se2 123.4(3) . . ?
Cs1 O4 Cs1 91.7(2) 2_675 4_765 ?
Se1 O4 Cs1 96.4(3) . 4_765 ?
Se1 O4 Cs1 96.4(3) . 2_675 ?
Se3 O4 Cs1 127.2(2) . 4_765 ?
Se3 O4 Cs1 127.2(2) . 2_675 ?
Se3 O4 Se1 110.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 O2 Se1 O2 -90.8(3) 4_765 . . 9 ?
Cs1 O2 Se1 O2 -90.8(3) 8_556 . . 9 ?
Cs1 O2 Se1 O2 -90.8(3) 7_766 . . 9 ?
Cs1 O2 Se1 O2 -90.8(3) . . . 9 ?
Cs1 O2 Se1 O2 -90.8(3) 5_675 . . 9 ?
Cs1 O2 Se1 O2 -90.8(3) 6_676 . . 9 ?
Cs1 O2 Se1 O4 7.8(4) . . . . ?
Cs1 O2 Se1 O4 7.8(4) 6_676 . . . ?
Cs1 O2 Se1 O4 7.8(4) 8_556 . . . ?
Cs1 O2 Se1 O4 7.8(4) 7_766 . . . ?
Cs1 O2 Se1 O4 7.8(4) 4_765 . . . ?
Cs1 O2 Se1 O4 7.8(4) 5_675 . . . ?
Se2 O3 Se2 O3 0(1400000) 5_565 . . 4_665 ?
Se2 O3 Se2 O3 42.4 . 5_565 5_565 . ?
Se2 O3 Se2 O3 0(1799999) . 4_665 4_665 . ?
Se2 O3 Se2 O3 0(700000) 4_665 . . 5_565 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KGa3(SeO3)2(Se2O5)3
_database_code_depnum_ccdc_archive 'CCDC 2373772'
loop_
_audit_author_name
_audit_author_address
'Yi Zheng'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'Ga3 O21 Se8, K'
_chemical_formula_sum            'Ga3 K O21 Se8'
_chemical_formula_weight         1215.931
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
K 0.20133 0.25084 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           ' P -6c -2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+y,-x,-z+1/2
3 -y,x-y,-z+1/2
4 -y,x-y,z
5 -x+y,-x,z
6 x-y,-y,-z
7 -x,-x+y,-z
8 y,x,-z
9 x,y,-z+1/2
10 y,x,z+1/2
11 x-y,-y,z+1/2
12 -x,-x+y,z+1/2

_symmetry_Int_Tables_number      190
_cell_length_a                   10.3226(5)
_cell_length_b                   10.3226(5)
_cell_length_c                   10.5201(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     970.8(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.342
_cell_measurement_theta_min      2.278
_exptl_absorpt_coefficient_mu    19.451
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_correction_T_min  0.4585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1237 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.6062.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.160
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0360
0.00 1.00 1.00 0.0470
1.00 0.00 -1.00 0.0320
1.00 1.00 0.00 0.0290
-1.00 -1.00 0.00 0.0170
-1.00 0.00 1.00 0.0210
1.00 1.00 -1.00 0.0360
0.00 -1.00 0.00 0.0150
0.00 1.00 0.00 0.0580
-1.00 0.00 -1.00 0.0460
1.00 0.00 1.00 0.0090
-1.00 -1.00 -1.00 0.0350
-1.00 1.00 1.00 0.0500
0.00 -1.00 1.00 0.0070
1.00 -1.00 1.00 0.0060

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.054
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8388
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9987
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                762
_reflns_number_total             795
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.6771
_refine_diff_density_min         -0.6540
_refine_diff_density_rms         0.1622
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_d_res_high            0.7688
_refine_ls_d_res_low             8.9396
_refine_ls_extinction_coef       0.0107(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0571
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     57
_refine_ls_number_reflns         795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0209
_refine_ls_restrained_S_all      1.0571
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0099P)²+0.9325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0427
_olex2_refinement_description    
;
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se1 Se 0.64286(7) 0.85848(7) 0.25 0.00948(16) Uani 1.000000 2 S T P
Se2 Se 0.62116(7) 0.56007(7) 0.25 0.00931(15) Uani 1.000000 2 S T P
Se3 Se 0.3333333333333333 0.6666666666666666 0.47266(7) 0.00870(17) Uani
1.000000 3 S T P
Ga1 Ga 0.60354(7) 1.0 0.5 0.00905(16) Uani 1.000000 2 S T P
K1 K 1.0 1.0 0.5 0.0375(7) Uani 1.000000 6 S T P
O1 O 0.5109(3) 0.5544(3) 0.1297(3) 0.0150(7) Uani 1.000000 1 . . .
O2 O 0.7301(3) 0.9696(3) 0.3742(3) 0.0147(6) Uani 1.000000 1 . . .
O3 O 0.4925(3) 0.7918(3) 0.5484(3) 0.0120(6) Uani 1.000000 1 . . .
O4 O 0.7456(5) 0.7593(5) 0.25 0.0135(9) Uani 1.000000 2 S T P


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 O2 1.674(3) . ?
Se1 O2 1.674(3) 9 ?
Se1 O4 1.805(4) . ?
Se2 O1 1.684(3) 9 ?
Se2 O1 1.684(3) . ?
Se2 O4 1.799(5) . ?
Se3 O3 1.697(3) 4_665 ?
Se3 O3 1.697(3) 5_565 ?
Se3 O3 1.697(3) . ?
Ga1 O1 1.997(3) 3_665 ?
Ga1 O1 1.997(3) 12_665 ?
Ga1 O2 1.992(3) . ?
Ga1 O2 1.992(3) 6_676 ?
Ga1 O3 1.931(3) 6_676 ?
Ga1 O3 1.931(3) . ?
K1 O2 2.956(3) . ?
K1 O2 2.956(3) 8_556 ?
K1 O2 2.956(3) 7_766 ?
K1 O2 2.956(3) 5_675 ?
K1 O2 2.956(3) 6_676 ?
K1 O2 2.956(3) 4_765 ?

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 Se1 O2 102.7(2) 9 . ?
O4 Se1 O2 96.96(14) . 9 ?
O4 Se1 O2 96.96(14) . . ?
O1 Se2 O1 97.48(19) 9 . ?
O4 Se2 O1 97.11(14) . . ?
O4 Se2 O1 97.11(14) . 9 ?
O3 Se3 O3 99.75(11) 4_665 . ?
O3 Se3 O3 99.75(12) 4_665 5_565 ?
O3 Se3 O3 99.75(12) 5_565 . ?
O1 Ga1 O1 90.54(17) 12_665 3_665 ?
O2 Ga1 O1 176.06(12) 6_676 3_665 ?
O2 Ga1 O1 92.10(12) 6_676 12_665 ?
O2 Ga1 O1 176.06(12) . 12_665 ?
O2 Ga1 O1 92.10(12) . 3_665 ?
O2 Ga1 O2 85.41(18) 6_676 . ?
O3 Ga1 O1 88.08(12) . 3_665 ?
O3 Ga1 O1 88.95(12) . 12_665 ?
O3 Ga1 O1 88.95(12) 6_676 3_665 ?
O3 Ga1 O1 88.08(12) 6_676 12_665 ?
O3 Ga1 O2 94.05(12) 6_676 6_676 ?
O3 Ga1 O2 94.05(12) . . ?
O3 Ga1 O2 89.05(12) 6_676 . ?
O3 Ga1 O2 89.05(12) . 6_676 ?
O3 Ga1 O3 175.78(19) . 6_676 ?
O2 K1 O2 137.18(11) 8_556 5_675 ?
O2 K1 O2 137.18(11) 6_676 4_765 ?
O2 K1 O2 101.50(7) 5_675 . ?
O2 K1 O2 54.39(12) 6_676 . ?
O2 K1 O2 101.50(7) 4_765 . ?
O2 K1 O2 101.50(7) 6_676 8_556 ?
O2 K1 O2 101.50(7) 4_765 5_675 ?
O2 K1 O2 54.39(12) 8_556 4_765 ?
O2 K1 O2 137.18(11) 7_766 . ?
O2 K1 O2 116.75(12) 6_676 5_675 ?
O2 K1 O2 54.39(12) 7_766 5_675 ?
O2 K1 O2 101.50(7) 6_676 7_766 ?
O2 K1 O2 116.75(12) 7_766 4_765 ?
O2 K1 O2 116.75(12) 8_556 . ?
O2 K1 O2 101.50(7) 8_556 7_766 ?
Ga1 O1 Se2 130.97(17) 2_565 9 ?
Ga1 O2 Se1 117.13(17) . . ?
K1 O2 Se1 125.32(15) . . ?
K1 O2 Ga1 110.10(12) . . ?
Ga1 O3 Se3 122.20(15) 6_676 4_665 ?
Se2 O4 Se1 111.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se3 O3 Se3 O3 0(700000) . . 4_665 4_665 ?
Se3 O3 Se3 O3 18.8 4_665 5_565 . . ?
Se3 O3 Se3 O3 -104.7 . 4_665 5_565 . ?
Se3 O3 Se3 O3 0(999999) . . 4_665 5_565 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CsIn3(SeO3)2(Se2O5)3
_database_code_depnum_ccdc_archive 'CCDC 2373770'
loop_
_audit_author_name
_audit_author_address
'Yi Zheng'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'In3 O21 Se8, Cs'
_chemical_formula_sum            'Cs In3 O21 Se8'
_chemical_formula_weight         1445.025
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Cs -0.32720 2.13113 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
In -0.70149 1.31544 19.16240 18.55960 4.29480 2.03960 0.54760 6.37760 25.84990
92.80290 4.93910 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           ' P -6c -2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+y,-x,-z+1/2
3 -y,x-y,-z+1/2
4 -y,x-y,z
5 -x+y,-x,z
6 x-y,-y,-z
7 -x,-x+y,-z
8 y,x,-z
9 x,y,-z+1/2
10 y,x,z+1/2
11 x-y,-y,z+1/2
12 -x,-x+y,z+1/2

_symmetry_Int_Tables_number      190
_cell_length_a                   10.8610(7)
_cell_length_b                   10.8610(7)
_cell_length_c                   11.0080(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1124.55(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.377
_cell_measurement_theta_min      2.849
_exptl_absorpt_coefficient_mu    17.684
_exptl_absorpt_correction_T_max  0.5502
_exptl_absorpt_correction_T_min  0.3159
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.5742.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.268
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.065
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9444
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9978
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              14
_reflns_limit_l_min              -13
_reflns_number_gt                861
_reflns_number_total             908
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8319
_refine_diff_density_min         -0.6376
_refine_diff_density_rms         0.1637
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.021(15)
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             9.4059
_refine_ls_extinction_coef       0.00377(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0336
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     57
_refine_ls_number_reflns         908
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.0336
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+0.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0389
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cs1 Cs 0.0 0.0 0.5 0.0335(2) Uani 1.000000 6 S T P
In1 In 0.0 0.40281(4) 0.5 0.01319(11) Uani 1.000000 2 S T P
Se1 Se 0.14264(7) 0.35922(7) 0.25 0.01336(15) Uani 1.000000 2 S T P
Se2 Se 0.42650(8) 0.37550(8) 0.25 0.01498(16) Uani 1.000000 2 S T P
Se3 Se 0.3333333333333333 0.6666666666666666 0.48094(6) 0.01447(18) Uani
1.000000 3 S T P
O1 O 0.0365(4) 0.2767(4) 0.3683(3) 0.0203(7) Uani 1.000000 1 . . .
O2 O 0.4366(4) 0.4810(4) 0.3649(3) 0.0285(9) Uani 1.000000 1 . . .
O3 O 0.2151(3) 0.5153(3) 0.5521(3) 0.0203(7) Uani 1.000000 1 . . .
O4 O 0.2371(5) 0.2610(5) 0.25 0.0203(11) Uani 1.000000 2 S T P


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
Cs1 Cs1 5.5040(5) 3_556 ?
Cs1 Cs1 5.5040(5) 3 ?
Cs1 In1 4.3749(6) . ?
Cs1 In1 4.3749(6) 4 ?
Cs1 In1 4.3749(6) 5 ?
Cs1 O1 3.178(3) 6_556 ?
Cs1 O1 3.178(3) 8_556 ?
Cs1 O1 3.178(3) 5 ?
Cs1 O1 3.178(3) 4 ?
Cs1 O1 3.178(3) . ?
Cs1 O1 3.178(3) 7_556 ?
In1 O1 2.162(3) . ?
In1 O1 2.162(3) 7_556 ?
In1 O2 2.155(3) 5_565 ?
In1 O2 2.155(3) 6_566 ?
In1 O3 2.104(3) 7_556 ?
In1 O3 2.104(3) . ?
Se1 O1 1.672(3) 9 ?
Se1 O1 1.672(3) . ?
Se1 O4 1.813(5) . ?
Se2 O2 1.673(3) 9 ?
Se2 O2 1.673(3) . ?
Se2 O4 1.794(5) . ?
Se3 O3 1.689(3) 5_565 ?
Se3 O3 1.689(3) 4_665 ?
Se3 O3 1.689(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
In1 Cs1 Cs1 90.0 . 3 ?
In1 Cs1 Cs1 90.0 4 3 ?
In1 Cs1 Cs1 90.0 5 3 ?
In1 Cs1 In1 120.0 4 . ?
In1 Cs1 In1 120.0 5 . ?
In1 Cs1 In1 120.0 4 5 ?
O1 Cs1 Cs1 62.87(6) 4 3 ?
O1 Cs1 Cs1 117.13(6) 6_556 3 ?
O1 Cs1 Cs1 117.13(6) 8_556 3 ?
O1 Cs1 Cs1 62.87(6) . 3 ?
O1 Cs1 Cs1 62.87(6) 5 3 ?
O1 Cs1 Cs1 117.13(6) 7_556 3 ?
O1 Cs1 In1 110.37(6) . 5 ?
O1 Cs1 In1 122.36(6) 6_556 . ?
O1 Cs1 In1 110.37(6) 8_556 . ?
O1 Cs1 In1 122.36(6) . 4 ?
O1 Cs1 In1 27.95(6) . . ?
O1 Cs1 In1 122.36(6) 4 5 ?
O1 Cs1 In1 122.36(6) 8_556 4 ?
O1 Cs1 In1 122.36(6) 5 . ?
O1 Cs1 In1 110.37(6) 6_556 5 ?
O1 Cs1 In1 27.95(6) 5 5 ?
O1 Cs1 In1 27.95(6) 4 4 ?
O1 Cs1 In1 110.37(6) 5 4 ?
O1 Cs1 In1 27.95(6) 8_556 5 ?
O1 Cs1 In1 27.95(6) 7_556 . ?
O1 Cs1 In1 110.37(6) 4 . ?
O1 Cs1 In1 122.36(6) 7_556 5 ?
O1 Cs1 In1 110.37(6) 7_556 4 ?
O1 Cs1 In1 27.95(6) 6_556 4 ?
O1 Cs1 O1 100.84(7) 6_556 8_556 ?
O1 Cs1 O1 100.84(7) 6_556 7_556 ?
O1 Cs1 O1 100.84(7) . 4 ?
O1 Cs1 O1 139.25(12) 6_556 . ?
O1 Cs1 O1 100.84(7) 8_556 7_556 ?
O1 Cs1 O1 139.25(12) 8_556 4 ?
O1 Cs1 O1 100.84(7) 5 4 ?
O1 Cs1 O1 115.28(12) 8_556 . ?
O1 Cs1 O1 55.90(11) 8_556 5 ?
O1 Cs1 O1 115.28(12) 7_556 4 ?
O1 Cs1 O1 115.28(12) 6_556 5 ?
O1 Cs1 O1 55.90(11) 7_556 . ?
O1 Cs1 O1 100.84(7) 5 . ?
O1 Cs1 O1 139.25(12) 7_556 5 ?
O1 Cs1 O1 55.90(11) 6_556 4 ?
O1 In1 Cs1 43.54(8) . . ?
O1 In1 Cs1 43.54(8) 7_556 . ?
O1 In1 O1 87.08(17) 7_556 . ?
O2 In1 Cs1 134.22(10) 6_566 . ?
O2 In1 Cs1 134.22(10) 5_565 . ?
O2 In1 O1 177.22(13) 5_565 7_556 ?
O2 In1 O1 90.71(12) 5_565 . ?
O2 In1 O1 90.71(12) 6_566 7_556 ?
O2 In1 O1 177.22(13) 6_566 . ?
O2 In1 O2 91.6(2) 6_566 5_565 ?
O3 In1 Cs1 91.46(9) . . ?
O3 In1 Cs1 91.46(9) 7_556 . ?
O3 In1 O1 92.78(13) 7_556 7_556 ?
O3 In1 O1 92.78(13) . . ?
O3 In1 O1 89.34(12) 7_556 . ?
O3 In1 O1 89.34(12) . 7_556 ?
O3 In1 O2 89.09(12) 7_556 6_566 ?
O3 In1 O2 88.87(12) 7_556 5_565 ?
O3 In1 O2 89.09(12) . 5_565 ?
O3 In1 O2 88.87(12) . 6_566 ?
O3 In1 O3 177.08(18) . 7_556 ?
O1 Se1 O1 102.3(2) . 9 ?
O4 Se1 O1 97.24(15) . . ?
O4 Se1 O1 97.24(15) . 9 ?
O2 Se2 O2 98.2(2) . 9 ?
O4 Se2 O2 97.74(16) . . ?
O4 Se2 O2 97.74(16) . 9 ?
O3 Se3 O3 100.22(12) 5_565 . ?
O3 Se3 O3 100.22(12) 4_665 5_565 ?
O3 Se3 O3 100.22(13) 4_665 . ?
In1 O1 Cs1 108.51(11) . 5 ?
Se1 O1 Cs1 126.06(16) 9 5 ?
Se1 O1 In1 118.59(18) 9 . ?
Se2 O2 In1 132.81(19) 9 4_665 ?
Se3 O3 In1 121.44(16) . 7_556 ?
Se2 O4 Se1 112.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 O1 Se1 O1 -89.72(19) 2 9 . . ?
Cs1 O1 Se1 O1 -89.72(19) 10_554 9 . . ?
Cs1 O1 Se1 O1 -89.72(19) 12_554 9 . . ?
Cs1 O1 Se1 O1 89.72(19) . . 9 9 ?
Cs1 O1 Se1 O1 -89.72(19) 11_554 9 . . ?
Cs1 O1 Se1 O1 -89.72(19) 3 9 . . ?
Cs1 O1 Se1 O4 -9.4(2) . . 9 9 ?
Cs1 O1 Se1 O4 9.4(2) 10_554 9 . . ?
Cs1 O1 Se1 O4 9.4(2) 11_554 9 . . ?
Cs1 O1 Se1 O4 9.4(2) 2 9 . . ?
Cs1 O1 Se1 O4 9.4(2) 3 9 . . ?
Cs1 O1 Se1 O4 9.4(2) 12_554 9 . . ?
In1 O1 Se1 O1 -122.7(2) . . 9 9 ?
In1 O1 Se1 O1 122.7(2) 12_554 9 . . ?
In1 O1 Se1 O4 -138.2(2) 12_554 9 . . ?
In1 O1 Se1 O4 138.2(2) . . 9 9 ?
In1 O2 Se2 O2 111.5(3) 3_665 9 . . ?
In1 O2 Se2 O2 111.5(3) 11_664 9 . . ?
In1 O2 Se2 O4 -149.4(3) 3_665 9 . . ?
In1 O2 Se2 O4 -149.4(3) 11_664 9 . . ?
In1 O3 Se3 O3 81.67(8) 7_556 . . 5_565 ?
In1 O3 Se3 O3 -175.87(19) . . . 4_665 ?
In1 O3 Se3 O3 81.67(8) . . . 5_565 ?
In1 O3 Se3 O3 -175.87(19) 7_556 . . 4_665 ?
Se3 O3 Se3 O3 0(499999) 4_665 . . 5_565 ?
Se3 O3 Se3 O3 0(799999) . 4_665 4_665 . ?
Se3 O3 Se3 O3 0(300000) 5_565 . . 4_665 ?
Se3 O3 Se3 O3 0(210000) . 5_565 5_565 . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RbGa3(SeO3)2(Se2O5)3
_database_code_depnum_ccdc_archive 'CCDC 2373773'
loop_
_audit_author_name
_audit_author_address
'Yi Zheng'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'Ga3 O21 Se8, Rb'
_chemical_formula_sum            'Ga3 O21 Rb Se8'
_chemical_formula_weight         1262.301
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Rb -0.95076 2.92725 17.17840 9.64350 5.13990 1.52920 1.78880 17.31510 0.27480
164.93401 3.48730 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           ' P -6c -2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+y,-x,-z+1/2
3 -y,x-y,-z+1/2
4 -y,x-y,z
5 -x+y,-x,z
6 x-y,-y,-z
7 -x,-x+y,-z
8 y,x,-z
9 x,y,-z+1/2
10 y,x,z+1/2
11 x-y,-y,z+1/2
12 -x,-x+y,z+1/2

_symmetry_Int_Tables_number      190
_cell_length_a                   10.4039(1)
_cell_length_b                   10.4039(1)
_cell_length_c                   10.5267(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     986.77(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.413
_cell_measurement_theta_min      2.976
_exptl_absorpt_coefficient_mu    21.376
_exptl_absorpt_correction_T_max  0.6113
_exptl_absorpt_correction_T_min  0.2613
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0773 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.4274.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.248
_exptl_crystal_description       block
_exptl_crystal_F_000             1140.582
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.066
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8424
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                795
_reflns_number_total             805
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3684
_refine_diff_density_min         -0.4758
_refine_diff_density_rms         0.1002
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.006(11)
_refine_ls_d_res_high            0.7703
_refine_ls_d_res_low             9.0100
_refine_ls_extinction_coef       0.0186(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0404
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     57
_refine_ls_number_reflns         805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0138
_refine_ls_restrained_S_all      1.0404
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²+1.2548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0319
_refine_ls_wR_factor_ref         0.0320
_olex2_refinement_description    
;
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se1 Se 0.6666666666666666 0.3333333333333333 0.47324(4) 0.00801(12) Uani
1.000000 3 S T P
Se2 Se 0.62543(5) 0.05848(4) 0.75 0.00863(11) Uani 1.000000 2 S T P
Ga1 Ga 0.40195(5) 0.0 0.5 0.00814(11) Uani 1.000000 2 S T P
Rb1 Rb 1.0 0.0 1.0 0.0296(2) Uani 1.000000 6 S T P
Se3 Se 0.63875(5) -0.22078(4) 0.75 0.00834(10) Uani 1.000000 2 S T P
O1 O 0.5150(2) -0.0441(2) 0.6299(2) 0.0164(5) Uani 1.000000 1 . . .
O2 O 0.7240(3) -0.2472(2) 0.8736(2) 0.0137(4) Uani 1.000000 1 . . .
O3 O 0.5102(2) 0.2070(2) 0.54959(19) 0.0129(4) Uani 1.000000 1 . . .
O4 O 0.7453(3) -0.0204(3) 0.75 0.0127(6) Uani 1.000000 2 S T P


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 O3 1.698(2) . ?
Se1 O3 1.698(2) 4_655 ?
Se1 O3 1.698(2) 5_665 ?
Se2 O1 1.682(2) 9_556 ?
Se2 O1 1.682(2) . ?
Se2 O4 1.803(3) . ?
Ga1 Rb1 4.1818(5) 2_666 ?
Ga1 O1 2.002(2) 6_556 ?
Ga1 O1 2.002(2) . ?
Ga1 O2 1.992(2) 3_546 ?
Ga1 O2 1.992(2) 12_664 ?
Ga1 O3 1.937(2) 6_556 ?
Ga1 O3 1.937(2) . ?
Rb1 Rb1 5.26335(15) 2_767 ?
Rb1 Rb1 5.26335(15) 2_766 ?
Rb1 O2 3.041(2) 7_767 ?
Rb1 O2 3.041(2) 8_647 ?
Rb1 O2 3.041(2) 6_557 ?
Rb1 O2 3.041(2) . ?
Rb1 O2 3.041(2) 4_645 ?
Rb1 O2 3.041(2) 5_765 ?
Se3 O2 1.673(2) . ?
Se3 O2 1.673(2) 9_556 ?
Se3 O4 1.807(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Se1 O3 99.44(9) 5_665 . ?
O3 Se1 O3 99.44(9) 4_655 . ?
O3 Se1 O3 99.44(9) 4_655 5_665 ?
O1 Se2 O1 97.41(15) . 9_556 ?
O4 Se2 O1 96.84(10) . . ?
O4 Se2 O1 96.84(10) . 9_556 ?
O1 Ga1 Rb1 134.64(6) . 2_666 ?
O1 Ga1 Rb1 134.64(6) 6_556 2_666 ?
O1 Ga1 O1 90.73(13) 6_556 . ?
O2 Ga1 Rb1 42.88(7) 3_546 2_666 ?
O2 Ga1 Rb1 42.88(7) 12_664 2_666 ?
O2 Ga1 O1 175.63(9) 3_546 6_556 ?
O2 Ga1 O1 91.87(9) 3_546 . ?
O2 Ga1 O1 175.63(9) 12_664 . ?
O2 Ga1 O1 91.87(9) 12_664 6_556 ?
O2 Ga1 O2 85.75(13) 12_664 3_546 ?
O3 Ga1 Rb1 91.47(7) . 2_666 ?
O3 Ga1 Rb1 91.47(7) 6_556 2_666 ?
O3 Ga1 O1 88.56(9) 6_556 . ?
O3 Ga1 O1 88.56(9) . 6_556 ?
O3 Ga1 O1 89.38(9) . . ?
O3 Ga1 O1 89.38(9) 6_556 6_556 ?
O3 Ga1 O2 94.20(9) 6_556 3_546 ?
O3 Ga1 O2 87.95(9) . 3_546 ?
O3 Ga1 O2 94.20(9) . 12_664 ?
O3 Ga1 O2 87.95(9) 6_556 12_664 ?
O3 Ga1 O3 177.07(13) . 6_556 ?
Ga1 Rb1 Ga1 120.0 2_656 3_656 ?
Ga1 Rb1 Ga1 120.0 9_656 3_656 ?
Ga1 Rb1 Ga1 120.0 9_656 2_656 ?
Rb1 Rb1 Ga1 90.0 2_767 3_656 ?
Rb1 Rb1 Ga1 90.0 2_766 9_656 ?
Rb1 Rb1 Ga1 90.0 2_766 2_656 ?
Rb1 Rb1 Ga1 90.0 2_767 2_656 ?
Rb1 Rb1 Ga1 90.0 2_766 3_656 ?
Rb1 Rb1 Ga1 90.0 2_767 9_656 ?
O2 Rb1 Ga1 121.44(4) 5_765 2_656 ?
O2 Rb1 Ga1 26.47(4) 5_765 3_656 ?
O2 Rb1 Ga1 111.94(4) 4_645 2_656 ?
O2 Rb1 Ga1 26.47(4) 6_557 3_656 ?
O2 Rb1 Ga1 121.44(4) 4_645 3_656 ?
O2 Rb1 Ga1 121.44(4) 6_557 9_656 ?
O2 Rb1 Ga1 26.47(4) 4_645 9_656 ?
O2 Rb1 Ga1 26.47(4) 8_647 2_656 ?
O2 Rb1 Ga1 121.44(4) . 9_656 ?
O2 Rb1 Ga1 111.94(4) 5_765 9_656 ?
O2 Rb1 Ga1 111.94(4) 7_767 3_656 ?
O2 Rb1 Ga1 111.94(4) 6_557 2_656 ?
O2 Rb1 Ga1 121.44(4) 7_767 2_656 ?
O2 Rb1 Ga1 121.44(4) 8_647 3_656 ?
O2 Rb1 Ga1 26.47(4) 7_767 9_656 ?
O2 Rb1 Ga1 111.94(4) 8_647 9_656 ?
O2 Rb1 Ga1 111.94(4) . 3_656 ?
O2 Rb1 Ga1 26.47(4) . 2_656 ?
O2 Rb1 Rb1 115.94(4) 5_765 2_767 ?
O2 Rb1 Rb1 64.06(4) 8_647 2_767 ?
O2 Rb1 Rb1 64.06(4) 6_557 2_767 ?
O2 Rb1 Rb1 115.94(4) . 2_767 ?
O2 Rb1 Rb1 115.94(4) 4_645 2_767 ?
O2 Rb1 Rb1 64.06(4) 7_767 2_767 ?
O2 Rb1 O2 52.94(8) 4_645 7_767 ?
O2 Rb1 O2 117.13(8) 5_765 7_767 ?
O2 Rb1 O2 136.12(8) 8_647 5_765 ?
O2 Rb1 O2 102.29(5) 5_765 4_645 ?
O2 Rb1 O2 102.29(5) 5_765 . ?
O2 Rb1 O2 102.29(5) 6_557 7_767 ?
O2 Rb1 O2 136.12(8) . 7_767 ?
O2 Rb1 O2 117.13(8) 6_557 . ?
O2 Rb1 O2 102.29(5) 8_647 7_767 ?
O2 Rb1 O2 136.12(8) 6_557 4_645 ?
O2 Rb1 O2 117.13(8) 8_647 4_645 ?
O2 Rb1 O2 52.94(8) 6_557 5_765 ?
O2 Rb1 O2 102.29(5) 8_647 6_557 ?
O2 Rb1 O2 102.29(5) 4_645 . ?
O2 Rb1 O2 52.94(8) 8_647 . ?
O2 Se3 O2 102.13(16) 9_556 . ?
O4 Se3 O2 96.89(10) . 9_556 ?
O4 Se3 O2 96.89(10) . . ?
Ga1 O1 Se2 131.36(12) 6_556 9_556 ?
Rb1 O2 Ga1 110.65(9) 7_767 12_655 ?
Se3 O2 Ga1 117.64(12) . 12_655 ?
Se3 O2 Rb1 123.72(10) . 7_767 ?
Ga1 O3 Se1 122.17(11) 6_556 . ?
Se3 O4 Se2 111.12(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 O3 Se1 O3 0(399999) 4_655 . . 5_665 ?
Se1 O3 Se1 O3 0(210000) 5_665 . . 4_655 ?
Se1 O3 Se1 O3 0(499999) . 5_665 5_665 . ?
Se1 O3 Se1 O3 0(140000) . 4_655 4_655 . ?
Ga1 O2 Se3 O2 -123.46(15) 2_656 . . 9_556 ?
Ga1 O2 Se3 O2 -123.46(15) 12_655 . . 9_556 ?
Ga1 O2 Se3 O4 137.94(13) 12_655 . . . ?
Ga1 O2 Se3 O4 137.94(13) 2_656 . . . ?
Rb1 O2 Se3 O2 90.62(13) 8_647 . . 9_556 ?
Rb1 O2 Se3 O2 90.62(13) 5_765 . . 9_556 ?
Rb1 O2 Se3 O2 90.62(13) 6_557 . . 9_556 ?
Rb1 O2 Se3 O2 90.62(13) 4_645 . . 9_556 ?
Rb1 O2 Se3 O2 90.62(13) . . . 9_556 ?
Rb1 O2 Se3 O2 90.62(13) 7_767 . . 9_556 ?
Rb1 O2 Se3 O4 -7.99(14) . . . . ?
Rb1 O2 Se3 O4 -7.99(14) 6_557 . . . ?
Rb1 O2 Se3 O4 -7.99(14) 5_765 . . . ?
Rb1 O2 Se3 O4 -7.99(14) 4_645 . . . ?
Rb1 O2 Se3 O4 -7.99(14) 8_647 . . . ?
Rb1 O2 Se3 O4 -7.99(14) 7_767 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
