# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1669_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2094165'
loop_
_audit_author_name
_audit_author_address
Jiang
;Shandong university
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Ba2 O8 Si2 Ti'
_chemical_formula_moiety         ?
_chemical_formula_weight         506.76
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      tetragonal
_space_group_IT_number           100
_space_group_name_H-M_alt        'P 4 b m'
_space_group_name_Hall           'P 4 -2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y, x, z'
'y, -x, z'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'

_cell_length_a                   8.5157(3)
_cell_length_b                   8.5157(3)
_cell_length_c                   5.2013(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     377.18(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4476
_cell_measurement_theta_min      2.3915
_cell_measurement_theta_max      36.226
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.462
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0596
_exptl_absorpt_correction_T_max  0.2739
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.388
_shelx_estimated_absorpt_T_max   0.388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           40.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            5402
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_theta_min         3.383
_diffrn_reflns_theta_max         36.226
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_point_group_measured_fraction_full 0.849
_reflns_number_total             775
_reflns_number_gt                767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.457
_reflns_Friedel_fraction_max     0.539
_reflns_Friedel_fraction_full    0.675
_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 BIS V6.2.1/2016-03-01'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0518P)²+0.7034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         775
_refine_ls_number_parameters     40
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.552
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.10(6)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_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
Ti1 Ti 0.500000 0.500000 0.5358(3) 0.0096(3) Uani 1 4 d S T P . .
Si1 Si 0.62802(13) 0.12802(13) 0.5141(6) 0.0097(3) Uani 1 2 d S T P . .
O1 O 0.5759(7) 0.2927(6) 0.6445(10) 0.0249(10) Uani 1 1 d . . . . .
O2 O 0.6261(4) 0.1261(4) 0.2068(12) 0.0122(9) Uani 1 2 d S T P . .
O3 O 0.500000 0.000000 0.6309(19) 0.0248(19) Uani 1 4 d S T P . .
O4 O 0.500000 0.500000 0.2132(19) 0.0196(16) Uani 1 4 d S T P . .
Ba1 Ba 0.82709(2) 0.32709(2) 0.00067(11) 0.01233(17) Uani 1 2 d 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
Ti1 O4 1.678(10) . ?
Ti1 O1 1.963(5) 5_655 ?
Ti1 O1 1.963(5) 6_565 ?
Ti1 O1 1.963(5) 2_665 ?
Ti1 O1 1.963(5) . ?
Ti1 Ba1 3.9714(12) 4_656 ?
Ti1 Ba1 3.9714(12) 1_556 ?
Ti1 Ba1 3.9714(12) 2_666 ?
Ti1 Ba1 3.9714(12) 3_456 ?
Si1 O2 1.599(6) . ?
Si1 O1 1.620(5) . ?
Si1 O1 1.620(5) 7_545 ?
Si1 O3 1.657(4) . ?
Si1 Ba1 3.486(2) 1_556 ?
Si1 Ba1 3.589(3) . ?
Si1 Ba1 3.622(2) 4_646 ?
Si1 Ba1 3.622(2) 3_456 ?
Si1 Ba1 3.721(2) 3_455 ?
Si1 Ba1 3.721(2) 4_645 ?
O1 Ba1 2.845(5) 1_556 ?
O1 Ba1 2.993(6) 3_456 ?
O2 Ba1 2.647(5) . ?
O2 Ba1 2.791(4) 4_645 ?
O2 Ba1 2.791(4) 3_455 ?
O3 Ba1 2.835(7) 4_646 ?
O3 Ba1 2.835(7) 3_456 ?

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 Ti1 O1 106.74(16) . 5_655 ?
O4 Ti1 O1 106.74(16) . 6_565 ?
O1 Ti1 O1 146.5(3) 5_655 6_565 ?
O4 Ti1 O1 106.74(16) . 2_665 ?
O1 Ti1 O1 85.24(9) 5_655 2_665 ?
O1 Ti1 O1 85.24(9) 6_565 2_665 ?
O4 Ti1 O1 106.74(16) . . ?
O1 Ti1 O1 85.24(9) 5_655 . ?
O1 Ti1 O1 85.24(9) 6_565 . ?
O1 Ti1 O1 146.5(3) 2_665 . ?
O4 Ti1 Ba1 127.50(2) . 4_656 ?
O1 Ti1 Ba1 42.30(16) 5_655 4_656 ?
O1 Ti1 Ba1 112.89(18) 6_565 4_656 ?
O1 Ti1 Ba1 46.85(18) 2_665 4_656 ?
O1 Ti1 Ba1 109.47(16) . 4_656 ?
O4 Ti1 Ba1 127.50(2) . 1_556 ?
O1 Ti1 Ba1 46.85(18) 5_655 1_556 ?
O1 Ti1 Ba1 109.47(16) 6_565 1_556 ?
O1 Ti1 Ba1 112.89(18) 2_665 1_556 ?
O1 Ti1 Ba1 42.30(16) . 1_556 ?
Ba1 Ti1 Ba1 68.25(2) 4_656 1_556 ?
O4 Ti1 Ba1 127.50(2) . 2_666 ?
O1 Ti1 Ba1 109.47(16) 5_655 2_666 ?
O1 Ti1 Ba1 46.85(18) 6_565 2_666 ?
O1 Ti1 Ba1 42.30(16) 2_665 2_666 ?
O1 Ti1 Ba1 112.89(18) . 2_666 ?
Ba1 Ti1 Ba1 68.25(2) 4_656 2_666 ?
Ba1 Ti1 Ba1 104.99(4) 1_556 2_666 ?
O4 Ti1 Ba1 127.50(2) . 3_456 ?
O1 Ti1 Ba1 112.89(18) 5_655 3_456 ?
O1 Ti1 Ba1 42.30(16) 6_565 3_456 ?
O1 Ti1 Ba1 109.47(16) 2_665 3_456 ?
O1 Ti1 Ba1 46.85(18) . 3_456 ?
Ba1 Ti1 Ba1 104.99(4) 4_656 3_456 ?
Ba1 Ti1 Ba1 68.25(2) 1_556 3_456 ?
Ba1 Ti1 Ba1 68.25(2) 2_666 3_456 ?
O2 Si1 O1 115.1(2) . . ?
O2 Si1 O1 115.1(2) . 7_545 ?
O1 Si1 O1 107.4(4) . 7_545 ?
O2 Si1 O3 110.7(4) . . ?
O1 Si1 O3 103.6(3) . . ?
O1 Si1 O3 103.6(3) 7_545 . ?
O2 Si1 Ba1 137.4(2) . 1_556 ?
O1 Si1 Ba1 53.7(2) . 1_556 ?
O1 Si1 Ba1 53.71(19) 7_545 1_556 ?
O3 Si1 Ba1 111.9(3) . 1_556 ?
O2 Si1 Ba1 42.7(2) . . ?
O1 Si1 Ba1 91.8(2) . . ?
O1 Si1 Ba1 91.8(2) 7_545 . ?
O3 Si1 Ba1 153.4(3) . . ?
Ba1 Si1 Ba1 94.63(4) 1_556 . ?
O2 Si1 Ba1 133.83(13) . 4_646 ?
O1 Si1 Ba1 110.4(2) . 4_646 ?
O1 Si1 Ba1 54.7(2) 7_545 4_646 ?
O3 Si1 Ba1 49.3(2) . 4_646 ?
Ba1 Si1 Ba1 77.61(5) 1_556 4_646 ?
Ba1 Si1 Ba1 143.54(2) . 4_646 ?
O2 Si1 Ba1 133.83(13) . 3_456 ?
O1 Si1 Ba1 54.7(2) . 3_456 ?
O1 Si1 Ba1 110.4(2) 7_545 3_456 ?
O3 Si1 Ba1 49.3(2) . 3_456 ?
Ba1 Si1 Ba1 77.61(5) 1_556 3_456 ?
Ba1 Si1 Ba1 143.54(2) . 3_456 ?
Ba1 Si1 Ba1 70.19(5) 4_646 3_456 ?
O2 Si1 Ba1 43.65(12) . 3_455 ?
O1 Si1 Ba1 91.32(18) . 3_455 ?
O1 Si1 Ba1 157.7(2) 7_545 3_455 ?
O3 Si1 Ba1 83.0(3) . 3_455 ?
Ba1 Si1 Ba1 143.71(2) 1_556 3_455 ?
Ba1 Si1 Ba1 75.09(5) . 3_455 ?
Ba1 Si1 Ba1 130.31(5) 4_646 3_455 ?
Ba1 Si1 Ba1 90.19(2) 3_456 3_455 ?
O2 Si1 Ba1 43.65(12) . 4_645 ?
O1 Si1 Ba1 157.7(2) . 4_645 ?
O1 Si1 Ba1 91.32(18) 7_545 4_645 ?
O3 Si1 Ba1 83.0(3) . 4_645 ?
Ba1 Si1 Ba1 143.71(2) 1_556 4_645 ?
Ba1 Si1 Ba1 75.09(5) . 4_645 ?
Ba1 Si1 Ba1 90.19(2) 4_646 4_645 ?
Ba1 Si1 Ba1 130.31(5) 3_456 4_645 ?
Ba1 Si1 Ba1 68.07(5) 3_455 4_645 ?
Si1 O1 Ti1 138.4(3) . . ?
Si1 O1 Ba1 99.0(2) . 1_556 ?
Ti1 O1 Ba1 110.0(2) . 1_556 ?
Si1 O1 Ba1 99.1(3) . 3_456 ?
Ti1 O1 Ba1 104.6(2) . 3_456 ?
Ba1 O1 Ba1 99.46(16) 1_556 3_456 ?
Si1 O2 Ba1 113.1(3) . . ?
Si1 O2 Ba1 113.07(18) . 4_645 ?
Ba1 O2 Ba1 110.00(15) . 4_645 ?
Si1 O2 Ba1 113.07(18) . 3_455 ?
Ba1 O2 Ba1 110.00(15) . 3_455 ?
Ba1 O2 Ba1 96.49(17) 4_645 3_455 ?
Si1 O3 Si1 137.0(7) 2_655 . ?
Si1 O3 Ba1 104.41(18) 2_655 4_646 ?
Si1 O3 Ba1 104.40(18) . 4_646 ?
Si1 O3 Ba1 104.41(18) 2_655 3_456 ?
Si1 O3 Ba1 104.40(18) . 3_456 ?
Ba1 O3 Ba1 94.5(3) 4_646 3_456 ?
O2 Ba1 O2 121.8(2) . 4_655 ?
O2 Ba1 O2 121.8(2) . 3 ?
O2 Ba1 O2 65.92(19) 4_655 3 ?
O2 Ba1 O3 161.16(19) . 3_554 ?
O2 Ba1 O3 73.29(16) 4_655 3_554 ?
O2 Ba1 O3 73.29(16) 3 3_554 ?
O2 Ba1 O1 73.20(16) . 7_544 ?
O2 Ba1 O1 161.93(18) 4_655 7_544 ?
O2 Ba1 O1 116.83(14) 3 7_544 ?
O3 Ba1 O1 90.13(18) 3_554 7_544 ?
O2 Ba1 O1 73.20(16) . 1_554 ?
O2 Ba1 O1 116.83(14) 4_655 1_554 ?
O2 Ba1 O1 161.93(18) 3 1_554 ?
O3 Ba1 O1 90.13(18) 3_554 1_554 ?
O1 Ba1 O1 54.63(18) 7_544 1_554 ?
O2 Ba1 O1 119.20(11) . 5_654 ?
O2 Ba1 O1 68.94(15) 4_655 5_654 ?
O2 Ba1 O1 116.57(12) 3 5_654 ?
O3 Ba1 O1 52.37(10) 3_554 5_654 ?
O1 Ba1 O1 95.40(15) 7_544 5_654 ?
O1 Ba1 O1 54.11(17) 1_554 5_654 ?
O2 Ba1 O1 119.20(11) . 3_554 ?
O2 Ba1 O1 116.57(12) 4_655 3_554 ?
O2 Ba1 O1 68.94(15) 3 3_554 ?
O3 Ba1 O1 52.37(11) 3_554 3_554 ?
O1 Ba1 O1 54.11(17) 7_544 3_554 ?
O1 Ba1 O1 95.40(15) 1_554 3_554 ?
O1 Ba1 O1 95.70(19) 5_654 3_554 ?
O2 Ba1 Si1 70.44(13) . 1_554 ?
O2 Ba1 Si1 142.36(12) 4_655 1_554 ?
O2 Ba1 Si1 142.36(12) 3 1_554 ?
O3 Ba1 Si1 90.72(15) 3_554 1_554 ?
O1 Ba1 Si1 27.32(9) 7_544 1_554 ?
O1 Ba1 Si1 27.32(9) 1_554 1_554 ?
O1 Ba1 Si1 74.29(10) 5_654 1_554 ?
O1 Ba1 Si1 74.29(10) 3_554 1_554 ?
O2 Ba1 Si1 24.20(13) . . ?
O2 Ba1 Si1 102.28(11) 4_655 . ?
O2 Ba1 Si1 102.28(11) 3 . ?
O3 Ba1 Si1 174.64(15) 3_554 . ?
O1 Ba1 Si1 94.63(12) 7_544 . ?
O1 Ba1 Si1 94.63(12) 1_554 . ?
O1 Ba1 Si1 129.34(9) 5_654 . ?
O1 Ba1 Si1 129.34(9) 3_554 . ?
Si1 Ba1 Si1 94.63(4) 1_554 . ?
O2 Ba1 Si1 143.96(9) . 3_554 ?
O2 Ba1 Si1 94.07(9) 4_655 3_554 ?
O2 Ba1 Si1 66.91(12) 3 3_554 ?
O3 Ba1 Si1 26.30(5) 3_554 3_554 ?
O1 Ba1 Si1 72.38(12) 7_544 3_554 ?
O1 Ba1 Si1 95.04(14) 1_554 3_554 ?
O1 Ba1 Si1 74.57(10) 5_654 3_554 ?
O1 Ba1 Si1 26.20(9) 3_554 3_554 ?
Si1 Ba1 Si1 83.57(7) 1_554 3_554 ?
Si1 Ba1 Si1 154.70(2) . 3_554 ?
O2 Ba1 Si1 143.96(9) . 4_654 ?
O2 Ba1 Si1 66.91(12) 4_655 4_654 ?
O2 Ba1 Si1 94.07(9) 3 4_654 ?
O3 Ba1 Si1 26.30(5) 3_554 4_654 ?
O1 Ba1 Si1 95.04(14) 7_544 4_654 ?
O1 Ba1 Si1 72.38(12) 1_554 4_654 ?
O1 Ba1 Si1 26.20(9) 5_654 4_654 ?
O1 Ba1 Si1 74.57(10) 3_554 4_654 ?
Si1 Ba1 Si1 83.57(6) 1_554 4_654 ?
Si1 Ba1 Si1 154.70(2) . 4_654 ?
Si1 Ba1 Si1 50.38(5) 3_554 4_654 ?

####################################################################### 
# 
# 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_1669_2_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2094167'
loop_
_audit_author_name
_audit_author_address
Jiang
;Shandong university
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Ba1.60 O8 Si2 Sr0.40 Ti'
_chemical_formula_moiety         ?
_chemical_formula_weight         486.87
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      tetragonal
_space_group_IT_number           100
_space_group_name_H-M_alt        'P 4 b m'
_space_group_name_Hall           'P 4 -2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y, x, z'
'y, -x, z'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'

_cell_length_a                   8.4901(4)
_cell_length_b                   8.4901(4)
_cell_length_c                   5.1791(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     373.32(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4277
_cell_measurement_theta_min      3.3935
_cell_measurement_theta_max      36.2945
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.331
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    12.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1057
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.366
_shelx_estimated_absorpt_T_max   0.366
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           40.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            5511
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_theta_min         3.394
_diffrn_reflns_theta_max         36.373
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             969
_reflns_number_gt                943
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.964
_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 BIS V6.2.1/2016-03-01'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0188P)²+0.5597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         969
_refine_ls_number_parameters     40
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0489
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0049(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Ti1 Ti 0.500000 0.500000 0.4657(2) 0.0126(2) Uani 1 4 d S T P A .
Si1 Si 0.37192(11) 0.87192(11) 0.4886(4) 0.0130(2) Uani 1 2 d S T P . .
O1 O 0.4240(6) 0.7074(5) 0.3555(7) 0.0342(10) Uani 1 1 d . . . . .
O2 O 0.3739(4) 0.8739(4) 0.7958(8) 0.0164(7) Uani 1 2 d S T P A .
O3 O 0.500000 1.000000 0.3689(12) 0.0346(19) Uani 1 4 d S T P A .
O4 O 0.500000 0.500000 0.7918(12) 0.0237(13) Uani 1 4 d S T P . .
Ba1 Ba 0.17286(2) 0.67286(2) 0.99873(7) 0.01396(10) Uani 0.8 2 d S T P A 1
Sr1 Sr 0.17286(2) 0.67286(2) 0.99873(7) 0.01396(10) Uani 0.2 2 d S T P A 2


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
Ti1 O4 1.689(6) . ?
Ti1 O1 1.961(4) . ?
Ti1 O1 1.961(4) 5_655 ?
Ti1 O1 1.961(4) 6_565 ?
Ti1 O1 1.961(4) 2_665 ?
Ti1 Ba1 3.9645(8) 4_544 ?
Ti1 Ba1 3.9645(8) 1_554 ?
Ti1 Ba1 3.9645(8) 3_564 ?
Ti1 Ba1 3.9645(8) 2_664 ?
Si1 O2 1.591(4) . ?
Si1 O1 1.619(4) . ?
Si1 O1 1.619(4) 7_455 ?
Si1 O3 1.658(3) . ?
Si1 Ba1 3.4857(18) 1_554 ?
Si1 Sr1 3.5627(19) . ?
Si1 Ba1 3.5627(19) . ?
Si1 Ba1 3.6207(17) 4_554 ?
Si1 Ba1 3.6207(17) 3_564 ?
Si1 Ba1 3.6949(17) 4 ?
Si1 Ba1 3.6949(17) 3_565 ?
O1 Ba1 2.837(4) 1_554 ?
O1 Ba1 2.985(5) 3_564 ?
O2 Sr1 2.632(4) . ?
O2 Ba1 2.632(4) . ?
O2 Ba1 2.776(3) 4 ?
O2 Ba1 2.776(3) 3_565 ?
O3 Ba1 2.825(4) 4_554 ?
O3 Ba1 2.825(4) 3_564 ?
O4 Ba1 3.319(2) 3_565 ?
O4 Ba1 3.319(2) 4_545 ?
O4 Ba1 3.319(2) 2_665 ?
O4 Ba1 3.319(2) . ?

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 Ti1 O1 106.93(12) . . ?
O4 Ti1 O1 106.93(12) . 5_655 ?
O1 Ti1 O1 85.14(7) . 5_655 ?
O4 Ti1 O1 106.93(12) . 6_565 ?
O1 Ti1 O1 85.14(7) . 6_565 ?
O1 Ti1 O1 146.1(2) 5_655 6_565 ?
O4 Ti1 O1 106.93(12) . 2_665 ?
O1 Ti1 O1 146.1(2) . 2_665 ?
O1 Ti1 O1 85.14(7) 5_655 2_665 ?
O1 Ti1 O1 85.14(7) 6_565 2_665 ?
O4 Ti1 Ba1 127.592(14) . 4_544 ?
O1 Ti1 Ba1 109.26(12) . 4_544 ?
O1 Ti1 Ba1 42.21(13) 5_655 4_544 ?
O1 Ti1 Ba1 112.67(14) 6_565 4_544 ?
O1 Ti1 Ba1 46.75(15) 2_665 4_544 ?
O4 Ti1 Ba1 127.592(15) . 1_554 ?
O1 Ti1 Ba1 42.21(13) . 1_554 ?
O1 Ti1 Ba1 46.75(15) 5_655 1_554 ?
O1 Ti1 Ba1 109.26(12) 6_565 1_554 ?
O1 Ti1 Ba1 112.67(14) 2_665 1_554 ?
Ba1 Ti1 Ba1 68.152(15) 4_544 1_554 ?
O4 Ti1 Ba1 127.592(15) . 3_564 ?
O1 Ti1 Ba1 46.75(15) . 3_564 ?
O1 Ti1 Ba1 112.67(14) 5_655 3_564 ?
O1 Ti1 Ba1 42.21(13) 6_565 3_564 ?
O1 Ti1 Ba1 109.26(12) 2_665 3_564 ?
Ba1 Ti1 Ba1 104.82(3) 4_544 3_564 ?
Ba1 Ti1 Ba1 68.152(15) 1_554 3_564 ?
O4 Ti1 Ba1 127.592(14) . 2_664 ?
O1 Ti1 Ba1 112.67(14) . 2_664 ?
O1 Ti1 Ba1 109.26(12) 5_655 2_664 ?
O1 Ti1 Ba1 46.75(15) 6_565 2_664 ?
O1 Ti1 Ba1 42.21(13) 2_665 2_664 ?
Ba1 Ti1 Ba1 68.152(15) 4_544 2_664 ?
Ba1 Ti1 Ba1 104.82(3) 1_554 2_664 ?
Ba1 Ti1 Ba1 68.152(15) 3_564 2_664 ?
O2 Si1 O1 115.59(16) . . ?
O2 Si1 O1 115.59(16) . 7_455 ?
O1 Si1 O1 106.9(3) . 7_455 ?
O2 Si1 O3 111.1(3) . . ?
O1 Si1 O3 103.1(2) . . ?
O1 Si1 O3 103.1(2) 7_455 . ?
O2 Si1 Ba1 137.55(17) . 1_554 ?
O1 Si1 Ba1 53.43(16) . 1_554 ?
O1 Si1 Ba1 53.43(16) 7_455 1_554 ?
O3 Si1 Ba1 111.3(2) . 1_554 ?
O2 Si1 Sr1 42.97(16) . . ?
O1 Si1 Sr1 92.08(17) . . ?
O1 Si1 Sr1 92.08(17) 7_455 . ?
O3 Si1 Sr1 154.1(2) . . ?
O2 Si1 Ba1 42.97(16) . . ?
O1 Si1 Ba1 92.08(17) . . ?
O1 Si1 Ba1 92.08(17) 7_455 . ?
O3 Si1 Ba1 154.1(2) . . ?
Ba1 Si1 Ba1 94.57(3) 1_554 . ?
O2 Si1 Ba1 133.98(10) . 4_554 ?
O1 Si1 Ba1 109.81(16) . 4_554 ?
O1 Si1 Ba1 54.42(18) 7_455 4_554 ?
O3 Si1 Ba1 49.01(14) . 4_554 ?
Ba1 Si1 Ba1 77.36(4) 1_554 4_554 ?
Ba1 Si1 Ba1 143.570(16) . 4_554 ?
O2 Si1 Ba1 133.98(10) . 3_564 ?
O1 Si1 Ba1 54.43(18) . 3_564 ?
O1 Si1 Ba1 109.81(16) 7_455 3_564 ?
O3 Si1 Ba1 49.01(14) . 3_564 ?
Ba1 Si1 Ba1 77.36(4) 1_554 3_564 ?
Ba1 Si1 Ba1 143.570(16) . 3_564 ?
Ba1 Si1 Ba1 69.95(4) 4_554 3_564 ?
O2 Si1 Ba1 43.86(10) . 4 ?
O1 Si1 Ba1 158.29(15) . 4 ?
O1 Si1 Ba1 91.54(15) 7_455 4 ?
O3 Si1 Ba1 83.19(17) . 4 ?
Ba1 Si1 Ba1 143.692(17) 1_554 4 ?
Sr1 Si1 Ba1 75.46(4) . 4 ?
Ba1 Si1 Ba1 75.46(4) . 4 ?
Ba1 Si1 Ba1 90.131(19) 4_554 4 ?
Ba1 Si1 Ba1 130.26(4) 3_564 4 ?
O2 Si1 Ba1 43.86(10) . 3_565 ?
O1 Si1 Ba1 91.54(15) . 3_565 ?
O1 Si1 Ba1 158.29(15) 7_455 3_565 ?
O3 Si1 Ba1 83.19(17) . 3_565 ?
Ba1 Si1 Ba1 143.692(17) 1_554 3_565 ?
Ba1 Si1 Ba1 75.46(4) . 3_565 ?
Ba1 Si1 Ba1 130.26(4) 4_554 3_565 ?
Ba1 Si1 Ba1 90.131(19) 3_564 3_565 ?
Ba1 Si1 Ba1 68.35(4) 4 3_565 ?
Si1 O1 Ti1 137.8(2) . . ?
Si1 O1 Ba1 99.28(19) . 1_554 ?
Ti1 O1 Ba1 110.12(17) . 1_554 ?
Si1 O1 Ba1 99.4(2) . 3_564 ?
Ti1 O1 Ba1 104.66(18) . 3_564 ?
Ba1 O1 Ba1 99.44(11) 1_554 3_564 ?
Si1 O2 Sr1 112.7(2) . . ?
Si1 O2 Ba1 112.7(2) . . ?
Si1 O2 Ba1 112.74(14) . 4 ?
Sr1 O2 Ba1 110.43(11) . 4 ?
Ba1 O2 Ba1 110.43(11) . 4 ?
Si1 O2 Ba1 112.74(14) . 3_565 ?
Ba1 O2 Ba1 110.43(11) . 3_565 ?
Ba1 O2 Ba1 96.77(13) 4 3_565 ?
Si1 O3 Si1 136.1(4) . 2_675 ?
Si1 O3 Ba1 104.70(11) . 4_554 ?
Si1 O3 Ba1 104.70(11) 2_675 4_554 ?
Si1 O3 Ba1 104.70(11) . 3_564 ?
Si1 O3 Ba1 104.70(11) 2_675 3_564 ?
Ba1 O3 Ba1 94.54(19) 4_554 3_564 ?
Ti1 O4 Ba1 108.84(10) . 3_565 ?
Ti1 O4 Ba1 108.84(10) . 4_545 ?
Ba1 O4 Ba1 142.3(2) 3_565 4_545 ?
Ti1 O4 Ba1 108.84(10) . 2_665 ?
Ba1 O4 Ba1 84.01(6) 3_565 2_665 ?
Ba1 O4 Ba1 84.01(6) 4_545 2_665 ?
Ti1 O4 Ba1 108.84(10) . . ?
Ba1 O4 Ba1 84.01(6) 3_565 . ?
Ba1 O4 Ba1 84.01(6) 4_545 . ?
Ba1 O4 Ba1 142.3(2) 2_665 . ?
O2 Ba1 O2 122.30(14) . 4_545 ?
O2 Ba1 O2 122.30(14) . 3_465 ?
O2 Ba1 O2 66.13(16) 4_545 3_465 ?
O2 Ba1 O3 160.80(13) . 3_466 ?
O2 Ba1 O3 73.00(10) 4_545 3_466 ?
O2 Ba1 O3 73.00(11) 3_465 3_466 ?
O2 Ba1 O1 72.88(12) . 7_456 ?
O2 Ba1 O1 161.58(13) 4_545 7_456 ?
O2 Ba1 O1 116.66(11) 3_465 7_456 ?
O3 Ba1 O1 90.13(13) 3_466 7_456 ?
O2 Ba1 O1 72.88(12) . 1_556 ?
O2 Ba1 O1 116.66(11) 4_545 1_556 ?
O2 Ba1 O1 161.58(13) 3_465 1_556 ?
O3 Ba1 O1 90.13(13) 3_466 1_556 ?
O1 Ba1 O1 54.56(15) 7_456 1_556 ?
O2 Ba1 O1 119.03(9) . 5_656 ?
O2 Ba1 O1 68.64(11) 4_545 5_656 ?
O2 Ba1 O1 116.40(10) 3_465 5_656 ?
O3 Ba1 O1 52.35(8) 3_466 5_656 ?
O1 Ba1 O1 95.37(10) 7_456 5_656 ?
O1 Ba1 O1 54.14(14) 1_556 5_656 ?
O2 Ba1 O1 119.03(9) . 3_466 ?
O2 Ba1 O1 116.40(10) 4_545 3_466 ?
O2 Ba1 O1 68.64(12) 3_465 3_466 ?
O3 Ba1 O1 52.35(8) 3_466 3_466 ?
O1 Ba1 O1 54.14(14) 7_456 3_466 ?
O1 Ba1 O1 95.37(10) 1_556 3_466 ?
O1 Ba1 O1 95.67(15) 5_656 3_466 ?
O2 Ba1 O4 67.37(4) . 3_465 ?
O2 Ba1 O4 125.44(12) 4_545 3_465 ?
O2 Ba1 O4 65.98(8) 3_465 3_465 ?
O3 Ba1 O4 115.09(7) 3_466 3_465 ?
O1 Ba1 O4 68.10(12) 7_456 3_465 ?
O1 Ba1 O4 117.13(10) 1_556 3_465 ?
O1 Ba1 O4 160.51(13) 5_656 3_465 ?
O1 Ba1 O4 66.55(11) 3_466 3_465 ?
O2 Ba1 O4 67.37(4) . . ?
O2 Ba1 O4 65.98(8) 4_545 . ?
O2 Ba1 O4 125.44(12) 3_465 . ?
O3 Ba1 O4 115.09(7) 3_466 . ?
O1 Ba1 O4 117.13(10) 7_456 . ?
O1 Ba1 O4 68.10(12) 1_556 . ?
O1 Ba1 O4 66.55(12) 5_656 . ?
O1 Ba1 O4 160.51(13) 3_466 . ?
O4 Ba1 O4 129.47(15) 3_465 . ?
O2 Ba1 Si1 70.24(9) . 1_556 ?
O2 Ba1 Si1 142.02(9) 4_545 1_556 ?
O2 Ba1 Si1 142.02(9) 3_465 1_556 ?
O3 Ba1 Si1 90.56(10) 3_466 1_556 ?
O1 Ba1 Si1 27.28(8) 7_456 1_556 ?
O1 Ba1 Si1 27.28(8) 1_556 1_556 ?
O1 Ba1 Si1 74.19(8) 5_656 1_556 ?
O1 Ba1 Si1 74.19(8) 3_466 1_556 ?
O4 Ba1 Si1 92.50(8) 3_465 1_556 ?
O4 Ba1 Si1 92.50(8) . 1_556 ?
O2 Ba1 Si1 24.33(9) . . ?
O2 Ba1 Si1 102.76(8) 4_545 . ?
O2 Ba1 Si1 102.76(8) 3_465 . ?
O3 Ba1 Si1 174.86(10) 3_466 . ?
O1 Ba1 Si1 94.43(10) 7_456 . ?
O1 Ba1 Si1 94.43(10) 1_556 . ?
O1 Ba1 Si1 129.29(7) 5_656 . ?
O1 Ba1 Si1 129.29(7) 3_466 . ?
O4 Ba1 Si1 64.74(7) 3_465 . ?
O4 Ba1 Si1 64.74(7) . . ?
Si1 Ba1 Si1 94.57(3) 1_556 . ?
O2 Sr1 O2 122.30(14) . 4_545 ?
O2 Sr1 O2 122.30(14) . 3_465 ?
O2 Sr1 O2 66.13(16) 4_545 3_465 ?
O2 Sr1 O3 160.80(13) . 3_466 ?
O2 Sr1 O3 73.00(10) 4_545 3_466 ?
O2 Sr1 O3 73.00(11) 3_465 3_466 ?
O2 Sr1 O1 72.88(12) . 7_456 ?
O2 Sr1 O1 161.58(13) 4_545 7_456 ?
O2 Sr1 O1 116.66(11) 3_465 7_456 ?
O3 Sr1 O1 90.13(13) 3_466 7_456 ?
O2 Sr1 O1 72.88(12) . 1_556 ?
O2 Sr1 O1 116.66(11) 4_545 1_556 ?
O2 Sr1 O1 161.58(13) 3_465 1_556 ?
O3 Sr1 O1 90.13(13) 3_466 1_556 ?
O1 Sr1 O1 54.56(15) 7_456 1_556 ?
O2 Sr1 O1 119.03(9) . 5_656 ?
O2 Sr1 O1 68.64(11) 4_545 5_656 ?
O2 Sr1 O1 116.40(10) 3_465 5_656 ?
O3 Sr1 O1 52.35(8) 3_466 5_656 ?
O1 Sr1 O1 95.37(10) 7_456 5_656 ?
O1 Sr1 O1 54.14(14) 1_556 5_656 ?
O2 Sr1 O1 119.03(9) . 3_466 ?
O2 Sr1 O1 116.40(10) 4_545 3_466 ?
O2 Sr1 O1 68.64(12) 3_465 3_466 ?
O3 Sr1 O1 52.35(8) 3_466 3_466 ?
O1 Sr1 O1 54.14(14) 7_456 3_466 ?
O1 Sr1 O1 95.37(10) 1_556 3_466 ?
O1 Sr1 O1 95.67(15) 5_656 3_466 ?
O2 Sr1 Si1 70.24(9) . 1_556 ?
O2 Sr1 Si1 142.02(9) 4_545 1_556 ?
O2 Sr1 Si1 142.02(9) 3_465 1_556 ?
O3 Sr1 Si1 90.56(10) 3_466 1_556 ?
O1 Sr1 Si1 27.28(8) 7_456 1_556 ?
O1 Sr1 Si1 27.28(8) 1_556 1_556 ?
O1 Sr1 Si1 74.19(8) 5_656 1_556 ?
O1 Sr1 Si1 74.19(8) 3_466 1_556 ?
O2 Sr1 Si1 24.33(9) . . ?
O2 Sr1 Si1 102.76(8) 4_545 . ?
O2 Sr1 Si1 102.76(8) 3_465 . ?
O3 Sr1 Si1 174.86(10) 3_466 . ?
O1 Sr1 Si1 94.43(10) 7_456 . ?
O1 Sr1 Si1 94.43(10) 1_556 . ?
O1 Sr1 Si1 129.29(7) 5_656 . ?
O1 Sr1 Si1 129.29(7) 3_466 . ?
Si1 Sr1 Si1 94.57(3) 1_556 . ?
O2 Sr1 Si1 143.64(7) . 4_546 ?
O2 Sr1 Si1 66.73(8) 4_545 4_546 ?
O2 Sr1 Si1 93.93(7) 3_465 4_546 ?
O3 Sr1 Si1 26.29(3) 3_466 4_546 ?
O1 Sr1 Si1 94.87(10) 7_456 4_546 ?
O1 Sr1 Si1 72.28(9) 1_556 4_546 ?
O1 Sr1 Si1 26.18(7) 5_656 4_546 ?
O1 Sr1 Si1 74.47(8) 3_466 4_546 ?
Si1 Sr1 Si1 83.28(5) 1_556 4_546 ?
Si1 Sr1 Si1 154.715(18) . 4_546 ?
O2 Sr1 Si1 143.64(7) . 3_466 ?
O2 Sr1 Si1 93.93(7) 4_545 3_466 ?
O2 Sr1 Si1 66.73(8) 3_465 3_466 ?
O3 Sr1 Si1 26.29(3) 3_466 3_466 ?
O1 Sr1 Si1 72.28(9) 7_456 3_466 ?
O1 Sr1 Si1 94.87(10) 1_556 3_466 ?
O1 Sr1 Si1 74.47(8) 5_656 3_466 ?
O1 Sr1 Si1 26.18(7) 3_466 3_466 ?
Si1 Sr1 Si1 83.28(5) 1_556 3_466 ?
Si1 Sr1 Si1 154.715(18) . 3_466 ?
Si1 Sr1 Si1 50.27(4) 4_546 3_466 ?

####################################################################### 
# 
# 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_20211008li_lidz7784_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2118488'
loop_
_citation_id
_citation_doi
_citation_year
1 https://doi.org/10.1039/D1TC03192A 2021
loop_
_audit_author_name
_audit_author_address
'Chao '
;Shandong university
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_audit_creation_date             2021-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba1.4 O8 Si2 Sr0.6 Ti'
_chemical_formula_sum            'Ba1.40 O8 Si2 Sr0.60 Ti'
_chemical_formula_weight         476.93
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           100
_space_group_name_H-M_alt        'P 4 b m'
_space_group_name_Hall           'P 4 -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   8.479(2)
_cell_length_b                   8.479(2)
_cell_length_c                   5.1680(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     371.55(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4397
_cell_measurement_temperature    296
_cell_measurement_theta_max      38.757
_cell_measurement_theta_min      2.403
_shelx_estimated_absorpt_T_max   0.361
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    13.010
_exptl_absorpt_correction_T_max  0.0331
_exptl_absorpt_correction_T_min  0.0017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1816 before and 0.0991 after correction.
The Ratio of minimum to maximum transmission is 0.0514.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1946
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         3.382
_diffrn_ambient_temperature      296
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                471
_reflns_number_total             472
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.1'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.074
_refine_diff_density_min         -2.536
_refine_diff_density_rms         0.398
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(8)
_refine_ls_extinction_coef       0.023(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         472
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+1.1858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.69(8)
 0.31(8)
2. Shared sites
{Ba1, Sr1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ba1) = Uanis(Sr1)
4. Others
 Fixed Sof: Ba1(0.35) Sr1(0.15)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.32706(7) 0.82706(7) 0.00096(15) 0.0190(6) Uani 0.7 2 d S T P A 1
Si1 Si 0.1281(3) 0.6281(3) 0.5100(12) 0.0177(9) Uani 1 2 d S T P . .
Ti1 Ti 0.500000 0.500000 0.5331(9) 0.0165(10) Uani 1 4 d S T P A .
O1 O 0.000000 0.500000 0.629(4) 0.044(6) Uani 1 4 d S T P A .
O2 O 0.1264(9) 0.6264(9) 0.203(3) 0.019(2) Uani 1 2 d S T P A .
O3 O 0.2920(15) 0.5759(17) 0.644(2) 0.043(3) Uani 1 1 d . . . . .
O4 O 0.500000 0.500000 0.206(5) 0.038(5) Uani 1 4 d S T P . .
Sr1 Sr 0.32706(7) 0.82706(7) 0.00096(15) 0.0190(6) Uani 0.3 2 d S T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Si1 3.483(5) 1_554 ?
Ba1 Si1 3.551(5) . ?
Ba1 O1 2.828(14) 2_664 ?
Ba1 O2 2.623(9) . ?
Ba1 O2 2.773(9) 2_665 ?
Ba1 O2 2.773(9) 4_565 ?
Ba1 O3 2.979(13) 5_554 ?
Ba1 O3 2.979(13) 4_564 ?
Ba1 O3 2.833(13) 1_554 ?
Ba1 O3 2.833(13) 8_454 ?
Ba1 O4 3.311(8) . ?
Ba1 O4 3.311(8) 5 ?
Si1 O1 1.662(10) . ?
Si1 O2 1.598(15) . ?
Si1 O3 1.622(11) 8_455 ?
Si1 O3 1.622(11) . ?
Si1 Sr1 3.551(5) . ?
Ti1 O3 1.972(12) 3_665 ?
Ti1 O3 1.972(12) 2_655 ?
Ti1 O3 1.972(12) . ?
Ti1 O3 1.972(12) 4_565 ?
Ti1 O4 1.70(2) . ?
O2 Sr1 2.623(9) . ?

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
Si1 Ba1 Si1 94.56(11) 1_554 . ?
O1 Ba1 Si1 90.2(3) 2_664 1_554 ?
O1 Ba1 Si1 175.1(3) 2_664 . ?
O1 Ba1 O3 89.8(4) 2_664 8_454 ?
O1 Ba1 O3 52.1(3) 2_664 4_564 ?
O1 Ba1 O3 52.1(3) 2_664 5_554 ?
O1 Ba1 O3 89.8(4) 2_664 1_554 ?
O1 Ba1 O4 115.0(2) 2_664 5 ?
O1 Ba1 O4 115.0(2) 2_664 . ?
O2 Ba1 Si1 24.3(3) . . ?
O2 Ba1 Si1 102.7(3) 2_665 . ?
O2 Ba1 Si1 141.9(3) 2_665 1_554 ?
O2 Ba1 Si1 141.9(3) 4_565 1_554 ?
O2 Ba1 Si1 70.4(3) . 1_554 ?
O2 Ba1 Si1 102.7(3) 4_565 . ?
O2 Ba1 O1 73.2(4) 4_565 2_664 ?
O2 Ba1 O1 160.6(5) . 2_664 ?
O2 Ba1 O1 73.2(4) 2_665 2_664 ?
O2 Ba1 O2 122.3(5) . 4_565 ?
O2 Ba1 O2 122.3(5) . 2_665 ?
O2 Ba1 O2 66.2(4) 4_565 2_665 ?
O2 Ba1 O3 116.3(3) 2_665 4_564 ?
O2 Ba1 O3 119.2(3) . 5_554 ?
O2 Ba1 O3 116.7(3) 4_565 1_554 ?
O2 Ba1 O3 73.0(4) . 1_554 ?
O2 Ba1 O3 68.7(4) 2_665 5_554 ?
O2 Ba1 O3 116.7(3) 2_665 8_454 ?
O2 Ba1 O3 161.5(4) 2_665 1_554 ?
O2 Ba1 O3 68.7(4) 4_565 4_564 ?
O2 Ba1 O3 161.5(4) 4_565 8_454 ?
O2 Ba1 O3 73.0(4) . 8_454 ?
O2 Ba1 O3 116.3(3) 4_565 5_554 ?
O2 Ba1 O3 119.2(3) . 4_564 ?
O2 Ba1 O4 66.0(2) 2_665 5 ?
O2 Ba1 O4 125.5(4) 4_565 5 ?
O2 Ba1 O4 67.40(15) . 5 ?
O2 Ba1 O4 67.40(14) . . ?
O2 Ba1 O4 125.5(4) 2_665 . ?
O2 Ba1 O4 66.0(2) 4_565 . ?
O3 Ba1 Si1 129.5(2) 5_554 . ?
O3 Ba1 Si1 94.5(3) 8_454 . ?
O3 Ba1 Si1 129.5(2) 4_564 . ?
O3 Ba1 Si1 27.2(2) 1_554 1_554 ?
O3 Ba1 Si1 94.5(3) 1_554 . ?
O3 Ba1 Si1 74.0(2) 4_564 1_554 ?
O3 Ba1 Si1 27.2(2) 8_454 1_554 ?
O3 Ba1 Si1 74.0(2) 5_554 1_554 ?
O3 Ba1 O3 95.1(3) 8_454 4_564 ?
O3 Ba1 O3 95.1(3) 1_554 5_554 ?
O3 Ba1 O3 54.2(4) 1_554 4_564 ?
O3 Ba1 O3 54.3(5) 8_454 1_554 ?
O3 Ba1 O3 54.2(4) 8_454 5_554 ?
O3 Ba1 O3 95.3(4) 5_554 4_564 ?
O3 Ba1 O4 68.2(4) 1_554 . ?
O3 Ba1 O4 117.0(3) 8_454 . ?
O3 Ba1 O4 66.7(4) 4_564 . ?
O3 Ba1 O4 160.3(4) 5_554 . ?
O3 Ba1 O4 68.2(4) 8_454 5 ?
O3 Ba1 O4 66.7(4) 5_554 5 ?
O3 Ba1 O4 117.0(3) 1_554 5 ?
O3 Ba1 O4 160.3(4) 4_564 5 ?
O4 Ba1 Si1 92.5(3) 5 1_554 ?
O4 Ba1 Si1 64.8(3) 5 . ?
O4 Ba1 Si1 92.5(3) . 1_554 ?
O4 Ba1 Si1 64.8(3) . . ?
O4 Ba1 O4 129.6(6) 5 . ?
Ba1 Si1 Ba1 77.29(12) 1_556 2_656 ?
Ba1 Si1 Ba1 69.92(10) 4_466 2_656 ?
Ba1 Si1 Ba1 75.59(11) . 2_655 ?
Ba1 Si1 Ba1 143.63(5) . 2_656 ?
Ba1 Si1 Ba1 130.24(12) 2_656 4_465 ?
Ba1 Si1 Ba1 94.56(6) 1_556 . ?
Ba1 Si1 Ba1 68.49(10) 2_655 4_465 ?
Ba1 Si1 Ba1 143.74(5) 1_556 4_465 ?
Ba1 Si1 Ba1 75.59(11) . 4_465 ?
Ba1 Si1 Ba1 90.06(6) 4_466 4_465 ?
Ba1 Si1 Ba1 77.29(12) 1_556 4_466 ?
Ba1 Si1 Ba1 143.74(5) 1_556 2_655 ?
Ba1 Si1 Ba1 143.63(5) . 4_466 ?
Ba1 Si1 Ba1 130.24(7) 4_466 2_655 ?
Ba1 Si1 Ba1 90.06(6) 2_656 2_655 ?
O1 Si1 Ba1 83.1(6) . 2_655 ?
O1 Si1 Ba1 153.9(8) . . ?
O1 Si1 Ba1 49.1(5) . 4_466 ?
O1 Si1 Ba1 111.3(8) . 1_556 ?
O1 Si1 Ba1 49.1(5) . 2_656 ?
O1 Si1 Ba1 83.1(6) . 4_465 ?
O1 Si1 Sr1 153.9(8) . . ?
O2 Si1 Ba1 43.9(3) . 2_655 ?
O2 Si1 Ba1 43.9(3) . 4_465 ?
O2 Si1 Ba1 134.2(3) . 2_656 ?
O2 Si1 Ba1 42.9(4) . . ?
O2 Si1 Ba1 137.6(5) . 1_556 ?
O2 Si1 Ba1 134.2(3) . 4_466 ?
O2 Si1 O1 111.0(9) . . ?
O2 Si1 O3 115.8(5) . . ?
O2 Si1 O3 115.8(5) . 8_455 ?
O2 Si1 Sr1 42.9(4) . . ?
O3 Si1 Ba1 54.2(5) . 2_656 ?
O3 Si1 Ba1 92.3(5) . . ?
O3 Si1 Ba1 158.5(4) 8_455 2_655 ?
O3 Si1 Ba1 53.4(5) 8_455 1_556 ?
O3 Si1 Ba1 109.5(5) 8_455 2_656 ?
O3 Si1 Ba1 91.6(4) 8_455 4_465 ?
O3 Si1 Ba1 54.2(5) 8_455 4_466 ?
O3 Si1 Ba1 53.4(5) . 1_556 ?
O3 Si1 Ba1 158.5(4) . 4_465 ?
O3 Si1 Ba1 92.3(5) 8_455 . ?
O3 Si1 Ba1 91.6(4) . 2_655 ?
O3 Si1 Ba1 109.5(5) . 4_466 ?
O3 Si1 O1 103.0(7) 8_455 . ?
O3 Si1 O1 103.0(7) . . ?
O3 Si1 O3 106.7(9) . 8_455 ?
O3 Si1 Sr1 92.3(5) 8_455 . ?
O3 Si1 Sr1 92.3(5) . . ?
Sr1 Si1 Ba1 143.63(5) . 4_466 ?
Sr1 Si1 Ba1 75.59(11) . 2_655 ?
Sr1 Si1 Ba1 75.59(11) . 4_465 ?
Ba1 Ti1 Ba1 68.12(6) 2_656 3_666 ?
Ba1 Ti1 Ba1 68.12(6) 4_566 1_556 ?
Ba1 Ti1 Ba1 68.12(6) 4_566 3_666 ?
Ba1 Ti1 Ba1 68.12(6) 1_556 2_656 ?
Ba1 Ti1 Ba1 104.75(11) 4_566 2_656 ?
Ba1 Ti1 Ba1 104.75(11) 1_556 3_666 ?
O3 Ti1 Ba1 46.7(4) 4_565 1_556 ?
O3 Ti1 Ba1 112.5(4) 4_565 2_656 ?
O3 Ti1 Ba1 109.2(4) 2_655 1_556 ?
O3 Ti1 Ba1 109.2(4) 3_665 2_656 ?
O3 Ti1 Ba1 42.3(4) 2_655 2_656 ?
O3 Ti1 Ba1 42.3(4) 4_565 4_566 ?
O3 Ti1 Ba1 109.2(4) . 4_566 ?
O3 Ti1 Ba1 109.2(4) 4_565 3_666 ?
O3 Ti1 Ba1 46.7(4) 2_655 3_666 ?
O3 Ti1 Ba1 42.3(4) . 1_556 ?
O3 Ti1 Ba1 112.5(4) . 3_666 ?
O3 Ti1 Ba1 46.7(4) . 2_656 ?
O3 Ti1 Ba1 112.5(4) 3_665 1_556 ?
O3 Ti1 Ba1 112.5(4) 2_655 4_566 ?
O3 Ti1 Ba1 42.3(4) 3_665 3_666 ?
O3 Ti1 Ba1 46.7(4) 3_665 4_566 ?
O3 Ti1 O3 85.1(2) 2_655 3_665 ?
O3 Ti1 O3 85.1(2) 4_565 . ?
O3 Ti1 O3 85.1(2) 2_655 . ?
O3 Ti1 O3 146.0(7) 3_665 . ?
O3 Ti1 O3 146.0(7) 4_565 2_655 ?
O3 Ti1 O3 85.1(2) 4_565 3_665 ?
O4 Ti1 Ba1 127.62(5) . 1_556 ?
O4 Ti1 Ba1 127.62(5) . 4_566 ?
O4 Ti1 Ba1 127.62(5) . 2_656 ?
O4 Ti1 Ba1 127.62(5) . 3_666 ?
O4 Ti1 O3 107.0(4) . 2_655 ?
O4 Ti1 O3 107.0(4) . . ?
O4 Ti1 O3 107.0(4) . 4_565 ?
O4 Ti1 O3 107.0(4) . 3_665 ?
Ba1 O1 Ba1 94.1(7) 2_656 4_466 ?
Si1 O1 Ba1 104.7(4) 3_565 4_466 ?
Si1 O1 Ba1 104.7(4) 3_565 2_656 ?
Si1 O1 Ba1 104.7(4) . 4_466 ?
Si1 O1 Ba1 104.7(4) . 2_656 ?
Si1 O1 Si1 136.4(16) . 3_565 ?
Ba1 O2 Ba1 110.5(4) . 2_655 ?
Ba1 O2 Ba1 96.7(4) 2_655 4_465 ?
Ba1 O2 Ba1 110.5(4) . 4_465 ?
Si1 O2 Ba1 112.7(4) . 4_465 ?
Si1 O2 Ba1 112.8(6) . . ?
Si1 O2 Ba1 112.7(4) . 2_655 ?
Si1 O2 Sr1 112.8(6) . . ?
Sr1 O2 Ba1 110.5(4) . 4_465 ?
Sr1 O2 Ba1 110.5(4) . 2_655 ?
Ba1 O3 Ba1 99.2(3) 1_556 2_656 ?
Si1 O3 Ba1 99.5(6) . 1_556 ?
Si1 O3 Ba1 99.7(6) . 2_656 ?
Si1 O3 Ti1 137.5(7) . . ?
Ti1 O3 Ba1 104.7(5) . 2_656 ?
Ti1 O3 Ba1 110.0(5) . 1_556 ?
Ba1 O4 Ba1 142.5(8) 2_655 4_565 ?
Ba1 O4 Ba1 84.1(2) 2_655 . ?
Ba1 O4 Ba1 84.1(2) 4_565 3_665 ?
Ba1 O4 Ba1 84.1(2) 4_565 . ?
Ba1 O4 Ba1 84.1(2) 2_655 3_665 ?
Ba1 O4 Ba1 142.5(8) 3_665 . ?
Ti1 O4 Ba1 108.8(4) . . ?
Ti1 O4 Ba1 108.8(4) . 4_565 ?
Ti1 O4 Ba1 108.8(4) . 2_655 ?
Ti1 O4 Ba1 108.8(4) . 3_665 ?
Si1 Sr1 Si1 83.21(10) 1_554 2_664 ?
Si1 Sr1 Si1 154.77(6) . 2_664 ?
Si1 Sr1 Si1 94.56(11) 1_554 . ?
Si1 Sr1 Si1 83.21(10) 1_554 4_564 ?
Si1 Sr1 Si1 154.77(6) . 4_564 ?
Si1 Sr1 Si1 50.23(7) 4_564 2_664 ?
O1 Sr1 Si1 26.20(11) 2_664 2_664 ?
O1 Sr1 Si1 175.1(3) 2_664 . ?
O1 Sr1 Si1 90.2(3) 2_664 1_554 ?
O1 Sr1 Si1 26.20(11) 2_664 4_564 ?
O1 Sr1 O3 89.8(4) 2_664 8_454 ?
O1 Sr1 O3 89.8(4) 2_664 1_554 ?
O1 Sr1 O3 52.1(3) 2_664 4_564 ?
O1 Sr1 O3 52.1(3) 2_664 5_554 ?
O2 Sr1 Si1 70.4(3) . 1_554 ?
O2 Sr1 Si1 66.8(3) 2_665 2_664 ?
O2 Sr1 Si1 24.3(3) . . ?
O2 Sr1 Si1 94.0(2) 2_665 4_564 ?
O2 Sr1 Si1 102.7(3) 4_565 . ?
O2 Sr1 Si1 143.6(2) . 4_564 ?
O2 Sr1 Si1 143.6(2) . 2_664 ?
O2 Sr1 Si1 141.9(3) 4_565 1_554 ?
O2 Sr1 Si1 102.7(3) 2_665 . ?
O2 Sr1 Si1 94.0(2) 4_565 2_664 ?
O2 Sr1 Si1 141.9(3) 2_665 1_554 ?
O2 Sr1 Si1 66.8(3) 4_565 4_564 ?
O2 Sr1 O1 73.2(4) 4_565 2_664 ?
O2 Sr1 O1 160.6(5) . 2_664 ?
O2 Sr1 O1 73.2(4) 2_665 2_664 ?
O2 Sr1 O2 66.2(4) 4_565 2_665 ?
O2 Sr1 O2 122.3(5) . 4_565 ?
O2 Sr1 O2 122.3(5) . 2_665 ?
O2 Sr1 O3 68.7(4) 4_565 4_564 ?
O2 Sr1 O3 73.0(4) . 8_454 ?
O2 Sr1 O3 68.7(4) 2_665 5_554 ?
O2 Sr1 O3 119.2(3) . 5_554 ?
O2 Sr1 O3 116.7(3) 2_665 8_454 ?
O2 Sr1 O3 73.0(4) . 1_554 ?
O2 Sr1 O3 161.5(4) 2_665 1_554 ?
O2 Sr1 O3 116.7(3) 4_565 1_554 ?
O2 Sr1 O3 116.3(3) 4_565 5_554 ?
O2 Sr1 O3 116.3(3) 2_665 4_564 ?
O2 Sr1 O3 161.5(4) 4_565 8_454 ?
O2 Sr1 O3 119.2(3) . 4_564 ?
O3 Sr1 Si1 74.0(2) 5_554 1_554 ?
O3 Sr1 Si1 94.5(3) 1_554 . ?
O3 Sr1 Si1 26.0(2) 4_564 4_564 ?
O3 Sr1 Si1 129.5(2) 4_564 . ?
O3 Sr1 Si1 74.2(3) 5_554 4_564 ?
O3 Sr1 Si1 26.0(2) 5_554 2_664 ?
O3 Sr1 Si1 94.5(3) 8_454 . ?
O3 Sr1 Si1 74.0(2) 4_564 1_554 ?
O3 Sr1 Si1 72.2(3) 1_554 4_564 ?
O3 Sr1 Si1 72.2(3) 8_454 2_664 ?
O3 Sr1 Si1 74.2(2) 4_564 2_664 ?
O3 Sr1 Si1 27.2(2) 8_454 1_554 ?
O3 Sr1 Si1 27.2(2) 1_554 1_554 ?
O3 Sr1 Si1 129.5(2) 5_554 . ?
O3 Sr1 Si1 94.6(3) 8_454 4_564 ?
O3 Sr1 Si1 94.6(3) 1_554 2_664 ?
O3 Sr1 O3 95.1(3) 8_454 4_564 ?
O3 Sr1 O3 95.3(4) 5_554 4_564 ?
O3 Sr1 O3 54.2(4) 1_554 4_564 ?
O3 Sr1 O3 54.2(4) 8_454 5_554 ?
O3 Sr1 O3 54.3(5) 8_454 1_554 ?
O3 Sr1 O3 95.1(3) 1_554 5_554 ?

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
Ba1 Si1 O1 Ba1 -49.1(5) 1_556 . . 2_656 ?
Ba1 Si1 O1 Ba1 -165.3(5) 2_655 . . 4_466 ?
Ba1 Si1 O1 Ba1 98.3(10) 2_656 . . 4_466 ?
Ba1 Si1 O1 Ba1 -96.4(4) 4_465 . . 4_466 ?
Ba1 Si1 O1 Ba1 -98.3(10) 4_466 . . 2_656 ?
Ba1 Si1 O1 Ba1 -130.9(5) . . . 4_466 ?
Ba1 Si1 O1 Ba1 165.3(5) 4_465 . . 2_656 ?
Ba1 Si1 O1 Ba1 130.9(5) . . . 2_656 ?
Ba1 Si1 O1 Ba1 49.1(5) 1_556 . . 4_466 ?
Ba1 Si1 O1 Ba1 96.4(4) 2_655 . . 2_656 ?
Ba1 Si1 O1 Si1 -34.46(7) 2_655 . . 3_565 ?
Ba1 Si1 O1 Si1 -130.9(5) 2_656 . . 3_565 ?
Ba1 Si1 O1 Si1 34.46(6) 4_465 . . 3_565 ?
Ba1 Si1 O1 Si1 130.9(5) 4_466 . . 3_565 ?
Ba1 Si1 O1 Si1 0.000(5) . . . 3_565 ?
Ba1 Si1 O1 Si1 180.000(2) 1_556 . . 3_565 ?
Ba1 Si1 O2 Ba1 0.000(2) 1_556 . . . ?
Ba1 Si1 O2 Ba1 -108.2(7) 4_465 . . 2_655 ?
Ba1 Si1 O2 Ba1 125.9(4) . . . 2_655 ?
Ba1 Si1 O2 Ba1 -1.2(7) 2_656 . . 2_655 ?
Ba1 Si1 O2 Ba1 -125.9(4) . . . 4_465 ?
Ba1 Si1 O2 Ba1 106.97(14) 2_656 . . 4_465 ?
Ba1 Si1 O2 Ba1 1.2(7) 4_466 . . 4_465 ?
Ba1 Si1 O2 Ba1 127.1(4) 4_466 . . . ?
Ba1 Si1 O2 Ba1 125.9(4) 4_465 . . . ?
Ba1 Si1 O2 Ba1 -125.9(4) 1_556 . . 4_465 ?
Ba1 Si1 O2 Ba1 125.9(4) 1_556 . . 2_655 ?
Ba1 Si1 O2 Ba1 -127.1(4) 2_656 . . . ?
Ba1 Si1 O2 Ba1 -125.9(4) 2_655 . . . ?
Ba1 Si1 O2 Ba1 -106.97(14) 4_466 . . 2_655 ?
Ba1 Si1 O2 Ba1 108.2(7) 2_655 . . 4_465 ?
Ba1 Si1 O3 Ba1 94.2(4) . . . 1_556 ?
Ba1 Si1 O3 Ba1 101.2(5) 1_556 . . 2_656 ?
Ba1 Si1 O3 Ba1 -89.1(3) 2_655 . . 2_656 ?
Ba1 Si1 O3 Ba1 -110.3(14) 4_465 . . 2_656 ?
Ba1 Si1 O3 Ba1 -101.2(5) 2_656 . . 1_556 ?
Ba1 Si1 O3 Ba1 45.0(5) 4_466 . . 2_656 ?
Ba1 Si1 O3 Ba1 148.5(12) 4_465 . . 1_556 ?
Ba1 Si1 O3 Ba1 -56.1(5) 4_466 . . 1_556 ?
Ba1 Si1 O3 Ba1 -164.6(3) . . . 2_656 ?
Ba1 Si1 O3 Ba1 169.7(4) 2_655 . . 1_556 ?
Ba1 Si1 O3 Ti1 14(3) 4_465 . . . ?
Ba1 Si1 O3 Ti1 -39.9(13) . . . . ?
Ba1 Si1 O3 Ti1 -134.2(16) 1_556 . . . ?
Ba1 Si1 O3 Ti1 124.7(15) 2_656 . . . ?
Ba1 Si1 O3 Ti1 169.7(11) 4_466 . . . ?
Ba1 Si1 O3 Ti1 35.5(13) 2_655 . . . ?
Ba1 Ti1 O4 Ba1 180.001(2) 3_666 . . . ?
Ba1 Ti1 O4 Ba1 0.001(3) 1_556 . . . ?
Ba1 Ti1 O4 Ba1 0.000(1) 2_656 . . 2_655 ?
Ba1 Ti1 O4 Ba1 -90.000(2) 3_666 . . 4_565 ?
Ba1 Ti1 O4 Ba1 -90.000(1) 1_556 . . 2_655 ?
Ba1 Ti1 O4 Ba1 90.000(2) 1_556 . . 4_565 ?
Ba1 Ti1 O4 Ba1 180.0 4_566 . . 2_655 ?
Ba1 Ti1 O4 Ba1 90.000(1) 4_566 . . 3_665 ?
Ba1 Ti1 O4 Ba1 -90.000(2) 2_656 . . 3_665 ?
Ba1 Ti1 O4 Ba1 0.000(1) 4_566 . . 4_565 ?
Ba1 Ti1 O4 Ba1 -89.999(2) 4_566 . . . ?
Ba1 Ti1 O4 Ba1 180.000(1) 1_556 . . 3_665 ?
Ba1 Ti1 O4 Ba1 90.000(3) 3_666 . . 2_655 ?
Ba1 Ti1 O4 Ba1 180.000(1) 2_656 . . 4_565 ?
Ba1 Ti1 O4 Ba1 0.000(5) 3_666 . . 3_665 ?
Ba1 Ti1 O4 Ba1 90.001(1) 2_656 . . . ?
O1 Si1 O2 Ba1 54.1(4) . . . 4_465 ?
O1 Si1 O2 Ba1 -54.1(4) . . . 2_655 ?
O1 Si1 O2 Ba1 180.000(1) . . . . ?
O1 Si1 O2 Sr1 180.000(1) . . . . ?
O1 Si1 O3 Ba1 -5.9(8) . . . 2_656 ?
O1 Si1 O3 Ba1 -107.0(8) . . . 1_556 ?
O1 Si1 O3 Ti1 118.8(13) . . . . ?
O2 Si1 O1 Ba1 130.9(5) . . . 2_656 ?
O2 Si1 O1 Ba1 -130.9(5) . . . 4_466 ?
O2 Si1 O1 Si1 0.000(3) . . . 3_565 ?
O2 Si1 O3 Ba1 -127.3(5) . . . 2_656 ?
O2 Si1 O3 Ba1 131.6(5) . . . 1_556 ?
O2 Si1 O3 Ti1 -2.6(16) . . . . ?
O3 Si1 O1 Ba1 -6.3(8) 8_455 . . 4_466 ?
O3 Si1 O1 Ba1 6.3(8) . . . 2_656 ?
O3 Si1 O1 Ba1 104.6(5) . . . 4_466 ?
O3 Si1 O1 Ba1 -104.6(5) 8_455 . . 2_656 ?
O3 Si1 O1 Si1 124.5(5) 8_455 . . 3_565 ?
O3 Si1 O1 Si1 -124.5(5) . . . 3_565 ?
O3 Si1 O2 Ba1 -171.1(6) 8_455 . . 2_655 ?
O3 Si1 O2 Ba1 62.9(9) . . . 2_655 ?
O3 Si1 O2 Ba1 -63.0(7) . . . . ?
O3 Si1 O2 Ba1 -62.9(9) 8_455 . . 4_465 ?
O3 Si1 O2 Ba1 171.1(6) . . . 4_465 ?
O3 Si1 O2 Ba1 63.0(7) 8_455 . . . ?
O3 Si1 O2 Sr1 -63.0(7) . . . . ?
O3 Si1 O2 Sr1 63.0(7) 8_455 . . . ?
O3 Si1 O3 Ba1 1.1(11) 8_455 . . 1_556 ?
O3 Si1 O3 Ba1 102.3(8) 8_455 . . 2_656 ?
O3 Si1 O3 Ti1 -133.1(8) 8_455 . . . ?
O3 Ti1 O4 Ba1 132.1(5) 2_655 . . . ?
O3 Ti1 O4 Ba1 -137.9(5) 2_655 . . 4_565 ?
O3 Ti1 O4 Ba1 42.1(5) 4_565 . . 4_565 ?
O3 Ti1 O4 Ba1 -137.9(5) 3_665 . . . ?
O3 Ti1 O4 Ba1 -47.9(5) 2_655 . . 3_665 ?
O3 Ti1 O4 Ba1 42.1(5) 2_655 . . 2_655 ?
O3 Ti1 O4 Ba1 -47.9(5) . . . 2_655 ?
O3 Ti1 O4 Ba1 42.1(5) 3_665 . . 3_665 ?
O3 Ti1 O4 Ba1 132.1(5) 3_665 . . 2_655 ?
O3 Ti1 O4 Ba1 42.1(5) . . . . ?
O3 Ti1 O4 Ba1 -47.9(5) 3_665 . . 4_565 ?
O3 Ti1 O4 Ba1 -137.9(5) 4_565 . . 2_655 ?
O3 Ti1 O4 Ba1 -137.9(5) . . . 3_665 ?
O3 Ti1 O4 Ba1 132.1(5) . . . 4_565 ?
O3 Ti1 O4 Ba1 -47.9(5) 4_565 . . . ?
O3 Ti1 O4 Ba1 132.1(5) 4_565 . . 3_665 ?
Sr1 Si1 O1 Si1 0.000(5) . . . 3_565 ?
Sr1 Si1 O3 Ti1 -39.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.69(8)
2 0.31(8)

####################################################################### 
# 
# 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_znz4381_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2094166'
loop_
_audit_author_name
_audit_author_address
Jiang
;Shandong university
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_audit_creation_date             2021-07-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba1.8 O8 Si2 Sr0.2 Ti'
_chemical_formula_sum            'Ba1.80 O8 Si2 Sr0.20 Ti'
_chemical_formula_weight         496.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           100
_space_group_name_H-M_alt        'P 4 b m'
_space_group_name_Hall           'P 4 -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   8.4984(3)
_cell_length_b                   8.4984(3)
_cell_length_c                   5.1902(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     374.85(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4286
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.315
_cell_measurement_theta_min      3.390
_shelx_estimated_absorpt_T_max   0.377
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    12.138
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1416 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.5752.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             445
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5544
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.315
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                926
_reflns_number_total             952
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.488
_refine_diff_density_min         -2.710
_refine_diff_density_rms         0.715
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       0.0094(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         952
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0174
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+0.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0392
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(3)
 0.06(3)
2. Shared sites
{Ba1, Sr1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ba1) = Uanis(Sr1)
4. Others
 Fixed Sof: Ba1(0.45) Sr1(0.05)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.82712(2) 0.32712(2) 0.19339(7) 0.01417(8) Uani 0.9 2 d S T P A 1
Sr1 Sr 0.82712(2) 0.32712(2) 0.19339(7) 0.01417(8) Uani 0.1 2 d S T P A 2
Si1 Si 0.62803(9) 0.12803(9) 0.7047(4) 0.01199(19) Uani 1 2 d S T P . .
Ti1 Ti 0.500000 0.500000 0.7274(2) 0.0119(2) Uani 1 4 d S T P A .
O1 O 0.6264(3) 0.1264(3) 0.3988(7) 0.0152(6) Uani 1 2 d S T P A .
O2 O 0.5763(5) 0.2923(4) 0.8370(7) 0.0302(8) Uani 1 1 d . . . . .
O3 O 0.500000 0.500000 0.4023(11) 0.0227(11) Uani 1 4 d S T P . .
O4 O 0.500000 0.000000 0.8232(11) 0.0293(14) Uani 1 4 d S T P A .


_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
Ba1 Si1 3.5733(19) . ?
Ba1 Si1 3.4869(17) 1_554 ?
Ba1 O1 2.786(2) 3_655 ?
Ba1 O1 2.637(4) . ?
Ba1 O1 2.786(2) 4_665 ?
Ba1 O2 2.838(3) 1_554 ?
Ba1 O2 2.990(4) 5_554 ?
Ba1 O2 2.838(3) 8_544 ?
Ba1 O2 2.990(4) 3_654 ?
Ba1 O3 3.3260(19) . ?
Ba1 O3 3.3260(19) 5 ?
Ba1 O4 2.830(4) 3_654 ?
Sr1 Si1 3.6218(17) 4_664 ?
Sr1 Si1 3.6218(17) 3_654 ?
Sr1 Si1 3.5733(19) . ?
Sr1 Si1 3.4869(17) 1_554 ?
Sr1 O1 2.786(2) 3_655 ?
Sr1 O1 2.786(2) 4_665 ?
Sr1 O1 2.637(4) . ?
Sr1 O2 2.990(4) 5_554 ?
Sr1 O2 2.990(4) 3_654 ?
Sr1 O2 2.838(3) 1_554 ?
Sr1 O2 2.838(3) 8_544 ?
Sr1 O4 2.830(4) 3_654 ?
Si1 O1 1.588(4) . ?
Si1 O2 1.617(3) . ?
Si1 O2 1.617(3) 8_545 ?
Si1 O4 1.657(3) . ?
Ti1 O2 1.964(3) 2_665 ?
Ti1 O2 1.964(3) 3_655 ?
Ti1 O2 1.964(3) . ?
Ti1 O2 1.964(3) 4_565 ?
Ti1 O3 1.687(6) . ?

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
Si1 Ba1 Si1 94.63(3) 1_554 . ?
O1 Ba1 Si1 102.43(7) 3_655 . ?
O1 Ba1 Si1 102.43(7) 4_665 . ?
O1 Ba1 Si1 70.51(8) . 1_554 ?
O1 Ba1 Si1 24.12(8) . . ?
O1 Ba1 Si1 142.19(8) 3_655 1_554 ?
O1 Ba1 Si1 142.19(8) 4_665 1_554 ?
O1 Ba1 O1 121.83(12) . 4_665 ?
O1 Ba1 O1 121.83(12) . 3_655 ?
O1 Ba1 O1 66.10(13) 4_665 3_655 ?
O1 Ba1 O2 116.51(8) 4_665 3_654 ?
O1 Ba1 O2 119.25(7) . 5_554 ?
O1 Ba1 O2 116.81(9) 4_665 8_544 ?
O1 Ba1 O2 68.79(10) 3_655 3_654 ?
O1 Ba1 O2 161.80(11) 3_655 8_544 ?
O1 Ba1 O2 161.80(11) 4_665 1_554 ?
O1 Ba1 O2 73.16(10) . 1_554 ?
O1 Ba1 O2 116.51(8) 3_655 5_554 ?
O1 Ba1 O2 68.79(10) 4_665 5_554 ?
O1 Ba1 O2 73.16(10) . 8_544 ?
O1 Ba1 O2 116.81(9) 3_655 1_554 ?
O1 Ba1 O2 119.25(7) . 3_654 ?
O1 Ba1 O3 67.25(4) . 5 ?
O1 Ba1 O3 65.82(6) 4_665 5 ?
O1 Ba1 O3 125.15(10) 4_665 . ?
O1 Ba1 O3 125.15(11) 3_655 5 ?
O1 Ba1 O3 65.82(6) 3_655 . ?
O1 Ba1 O3 67.25(4) . . ?
O1 Ba1 O4 161.08(12) . 3_654 ?
O1 Ba1 O4 73.28(10) 3_655 3_654 ?
O1 Ba1 O4 73.28(10) 4_665 3_654 ?
O2 Ba1 Si1 27.23(6) 8_544 1_554 ?
O2 Ba1 Si1 94.54(8) 1_554 . ?
O2 Ba1 Si1 27.23(6) 1_554 1_554 ?
O2 Ba1 Si1 94.54(8) 8_544 . ?
O2 Ba1 Si1 74.27(7) 5_554 1_554 ?
O2 Ba1 Si1 129.36(6) 3_654 . ?
O2 Ba1 Si1 129.36(6) 5_554 . ?
O2 Ba1 Si1 74.27(7) 3_654 1_554 ?
O2 Ba1 O2 54.44(13) 8_544 1_554 ?
O2 Ba1 O2 95.36(9) 8_544 3_654 ?
O2 Ba1 O2 54.22(11) 8_544 5_554 ?
O2 Ba1 O2 95.36(9) 1_554 5_554 ?
O2 Ba1 O2 95.64(12) 5_554 3_654 ?
O2 Ba1 O2 54.22(11) 1_554 3_654 ?
O2 Ba1 O3 66.73(10) 5_554 5 ?
O2 Ba1 O3 160.70(11) 5_554 . ?
O2 Ba1 O3 68.33(11) 8_544 5 ?
O2 Ba1 O3 68.33(11) 1_554 . ?
O2 Ba1 O3 117.21(8) 8_544 . ?
O2 Ba1 O3 66.73(10) 3_654 . ?
O2 Ba1 O3 160.70(11) 3_654 5 ?
O2 Ba1 O3 117.21(8) 1_554 5 ?
O3 Ba1 Si1 92.63(7) . 1_554 ?
O3 Ba1 Si1 64.62(7) 5 . ?
O3 Ba1 Si1 92.63(7) 5 1_554 ?
O3 Ba1 Si1 64.62(7) . . ?
O3 Ba1 O3 129.21(14) 5 . ?
O4 Ba1 Si1 90.57(9) 3_654 1_554 ?
O4 Ba1 Si1 174.80(9) 3_654 . ?
O4 Ba1 O2 90.08(11) 3_654 1_554 ?
O4 Ba1 O2 52.29(7) 3_654 3_654 ?
O4 Ba1 O2 90.08(11) 3_654 8_544 ?
O4 Ba1 O2 52.29(7) 3_654 5_554 ?
O4 Ba1 O3 115.21(6) 3_654 . ?
O4 Ba1 O3 115.21(6) 3_654 5 ?
Si1 Sr1 Si1 154.723(16) . 3_654 ?
Si1 Sr1 Si1 50.28(4) 3_654 4_664 ?
Si1 Sr1 Si1 83.36(5) 1_554 3_654 ?
Si1 Sr1 Si1 83.36(5) 1_554 4_664 ?
Si1 Sr1 Si1 94.63(3) 1_554 . ?
Si1 Sr1 Si1 154.723(16) . 4_664 ?
O1 Sr1 Si1 66.95(7) 3_655 3_654 ?
O1 Sr1 Si1 70.51(8) . 1_554 ?
O1 Sr1 Si1 143.88(6) . 4_664 ?
O1 Sr1 Si1 94.12(6) 4_665 3_654 ?
O1 Sr1 Si1 143.88(6) . 3_654 ?
O1 Sr1 Si1 24.12(8) . . ?
O1 Sr1 Si1 94.12(6) 3_655 4_664 ?
O1 Sr1 Si1 142.19(8) 3_655 1_554 ?
O1 Sr1 Si1 102.43(7) 4_665 . ?
O1 Sr1 Si1 102.43(7) 3_655 . ?
O1 Sr1 Si1 66.95(7) 4_665 4_664 ?
O1 Sr1 Si1 142.19(8) 4_665 1_554 ?
O1 Sr1 O1 121.83(12) . 4_665 ?
O1 Sr1 O1 121.83(12) . 3_655 ?
O1 Sr1 O1 66.10(13) 4_665 3_655 ?
O1 Sr1 O2 73.16(10) . 1_554 ?
O1 Sr1 O2 116.51(8) 3_655 5_554 ?
O1 Sr1 O2 119.25(7) . 5_554 ?
O1 Sr1 O2 73.16(10) . 8_544 ?
O1 Sr1 O2 119.25(7) . 3_654 ?
O1 Sr1 O2 116.81(9) 4_665 8_544 ?
O1 Sr1 O2 68.79(10) 4_665 5_554 ?
O1 Sr1 O2 116.51(8) 4_665 3_654 ?
O1 Sr1 O2 116.81(9) 3_655 1_554 ?
O1 Sr1 O2 161.80(11) 3_655 8_544 ?
O1 Sr1 O2 161.80(11) 4_665 1_554 ?
O1 Sr1 O2 68.79(10) 3_655 3_654 ?
O1 Sr1 O4 73.28(10) 4_665 3_654 ?
O1 Sr1 O4 73.28(10) 3_655 3_654 ?
O1 Sr1 O4 161.08(12) . 3_654 ?
O2 Sr1 Si1 26.14(6) 5_554 4_664 ?
O2 Sr1 Si1 129.36(6) 5_554 . ?
O2 Sr1 Si1 27.23(6) 1_554 1_554 ?
O2 Sr1 Si1 72.31(8) 1_554 3_654 ?
O2 Sr1 Si1 94.86(9) 8_544 3_654 ?
O2 Sr1 Si1 74.45(7) 3_654 4_664 ?
O2 Sr1 Si1 74.27(7) 5_554 1_554 ?
O2 Sr1 Si1 74.45(7) 5_554 3_654 ?
O2 Sr1 Si1 94.86(9) 1_554 4_664 ?
O2 Sr1 Si1 129.36(6) 3_654 . ?
O2 Sr1 Si1 74.27(7) 3_654 1_554 ?
O2 Sr1 Si1 27.23(6) 8_544 1_554 ?
O2 Sr1 Si1 94.54(8) 1_554 . ?
O2 Sr1 Si1 72.31(8) 8_544 4_664 ?
O2 Sr1 Si1 94.54(8) 8_544 . ?
O2 Sr1 Si1 26.14(6) 3_654 3_654 ?
O2 Sr1 O2 54.22(11) 8_544 5_554 ?
O2 Sr1 O2 95.64(12) 5_554 3_654 ?
O2 Sr1 O2 95.36(9) 1_554 5_554 ?
O2 Sr1 O2 95.36(9) 8_544 3_654 ?
O2 Sr1 O2 54.44(13) 8_544 1_554 ?
O2 Sr1 O2 54.22(11) 1_554 3_654 ?
O4 Sr1 Si1 26.28(3) 3_654 3_654 ?
O4 Sr1 Si1 26.28(3) 3_654 4_664 ?
O4 Sr1 Si1 174.80(9) 3_654 . ?
O4 Sr1 Si1 90.57(9) 3_654 1_554 ?
O4 Sr1 O2 90.08(11) 3_654 1_554 ?
O4 Sr1 O2 90.08(11) 3_654 8_544 ?
O4 Sr1 O2 52.29(7) 3_654 5_554 ?
O4 Sr1 O2 52.29(7) 3_654 3_654 ?
Ba1 Si1 Ba1 94.63(3) 1_556 . ?
Ba1 Si1 Ba1 75.29(4) . 4_565 ?
Ba1 Si1 Ba1 70.02(4) 4_566 3_646 ?
Ba1 Si1 Ba1 90.197(16) 3_646 3_645 ?
Ba1 Si1 Ba1 143.706(15) 1_556 4_565 ?
Ba1 Si1 Ba1 77.42(4) 1_556 4_566 ?
Ba1 Si1 Ba1 143.570(14) . 4_566 ?
Ba1 Si1 Ba1 90.197(16) 4_566 4_565 ?
Ba1 Si1 Ba1 77.42(4) 1_556 3_646 ?
Ba1 Si1 Ba1 143.570(14) . 3_646 ?
Ba1 Si1 Ba1 143.706(15) 1_556 3_645 ?
Ba1 Si1 Ba1 130.31(3) 4_566 3_645 ?
Ba1 Si1 Ba1 75.29(4) . 3_645 ?
Ba1 Si1 Ba1 68.22(3) 3_645 4_565 ?
Ba1 Si1 Ba1 130.31(3) 3_646 4_565 ?
Sr1 Si1 Ba1 143.570(14) . 3_646 ?
Sr1 Si1 Ba1 75.29(4) . 3_645 ?
Sr1 Si1 Ba1 75.29(4) . 4_565 ?
O1 Si1 Ba1 42.73(14) . . ?
O1 Si1 Ba1 137.37(15) . 1_556 ?
O1 Si1 Ba1 134.03(9) . 3_646 ?
O1 Si1 Ba1 43.84(8) . 3_645 ?
O1 Si1 Ba1 43.84(8) . 4_565 ?
O1 Si1 Ba1 134.03(9) . 4_566 ?
O1 Si1 Sr1 42.73(14) . . ?
O1 Si1 O2 115.44(15) . 8_545 ?
O1 Si1 O2 115.44(15) . . ?
O1 Si1 O4 111.1(3) . . ?
O2 Si1 Ba1 109.94(15) . 3_646 ?
O2 Si1 Ba1 91.59(13) . 4_565 ?
O2 Si1 Ba1 54.54(15) 8_545 3_646 ?
O2 Si1 Ba1 92.01(15) 8_545 . ?
O2 Si1 Ba1 53.42(13) 8_545 1_556 ?
O2 Si1 Ba1 91.58(13) 8_545 3_645 ?
O2 Si1 Ba1 92.01(15) . . ?
O2 Si1 Ba1 158.15(14) . 3_645 ?
O2 Si1 Ba1 54.54(15) . 4_566 ?
O2 Si1 Ba1 109.94(15) 8_545 4_566 ?
O2 Si1 Ba1 158.15(14) 8_545 4_565 ?
O2 Si1 Ba1 53.41(13) . 1_556 ?
O2 Si1 Sr1 92.01(15) 8_545 . ?
O2 Si1 Sr1 92.01(15) . . ?
O2 Si1 O2 106.8(3) 8_545 . ?
O2 Si1 O4 103.36(19) . . ?
O2 Si1 O4 103.36(19) 8_545 . ?
O4 Si1 Ba1 49.13(13) . 3_646 ?
O4 Si1 Ba1 49.13(13) . 4_566 ?
O4 Si1 Ba1 83.12(16) . 4_565 ?
O4 Si1 Ba1 83.12(16) . 3_645 ?
O4 Si1 Ba1 153.8(2) . . ?
O4 Si1 Ba1 111.5(2) . 1_556 ?
O4 Si1 Sr1 153.8(2) . . ?
Ba1 Ti1 Ba1 104.86(3) 1_556 2_666 ?
Ba1 Ti1 Ba1 68.177(15) 1_556 4_566 ?
Ba1 Ti1 Ba1 68.177(15) 3_656 2_666 ?
Ba1 Ti1 Ba1 68.177(15) 3_656 1_556 ?
Ba1 Ti1 Ba1 104.86(3) 3_656 4_566 ?
Ba1 Ti1 Ba1 68.177(15) 4_566 2_666 ?
O2 Ti1 Ba1 109.31(11) . 3_656 ?
O2 Ti1 Ba1 42.21(10) 4_565 4_566 ?
O2 Ti1 Ba1 46.86(12) 4_565 2_666 ?
O2 Ti1 Ba1 112.80(12) 3_655 4_566 ?
O2 Ti1 Ba1 112.80(12) . 2_666 ?
O2 Ti1 Ba1 109.31(11) 3_655 2_666 ?
O2 Ti1 Ba1 112.80(12) 2_665 1_556 ?
O2 Ti1 Ba1 42.21(10) 3_655 3_656 ?
O2 Ti1 Ba1 42.21(10) . 1_556 ?
O2 Ti1 Ba1 109.31(11) 2_665 4_566 ?
O2 Ti1 Ba1 46.86(12) 3_655 1_556 ?
O2 Ti1 Ba1 112.80(12) 4_565 3_656 ?
O2 Ti1 Ba1 109.31(11) 4_565 1_556 ?
O2 Ti1 Ba1 42.21(10) 2_665 2_666 ?
O2 Ti1 Ba1 46.86(12) 2_665 3_656 ?
O2 Ti1 Ba1 46.86(12) . 4_566 ?
O2 Ti1 O2 146.3(2) 3_655 4_565 ?
O2 Ti1 O2 85.19(6) 4_565 2_665 ?
O2 Ti1 O2 146.3(2) . 2_665 ?
O2 Ti1 O2 85.19(6) 3_655 2_665 ?
O2 Ti1 O2 85.19(6) . 3_655 ?
O2 Ti1 O2 85.19(6) . 4_565 ?
O3 Ti1 Ba1 127.568(15) . 1_556 ?
O3 Ti1 Ba1 127.568(15) . 3_656 ?
O3 Ti1 Ba1 127.568(15) . 2_666 ?
O3 Ti1 Ba1 127.568(15) . 4_566 ?
O3 Ti1 O2 106.83(11) . 2_665 ?
O3 Ti1 O2 106.83(11) . . ?
O3 Ti1 O2 106.83(11) . 4_565 ?
O3 Ti1 O2 106.83(11) . 3_655 ?
Ba1 O1 Ba1 96.45(11) 4_565 3_645 ?
Ba1 O1 Ba1 110.13(10) . 3_645 ?
Ba1 O1 Ba1 110.13(10) . 4_565 ?
Sr1 O1 Ba1 110.13(10) . 3_645 ?
Sr1 O1 Ba1 110.13(10) . 4_565 ?
Si1 O1 Ba1 112.91(12) . 4_565 ?
Si1 O1 Ba1 112.91(12) . 3_645 ?
Si1 O1 Ba1 113.15(18) . . ?
Si1 O1 Sr1 113.15(18) . . ?
Ba1 O2 Ba1 99.44(10) 1_556 4_566 ?
Si1 O2 Ba1 99.36(16) . 1_556 ?
Si1 O2 Ba1 99.32(17) . 4_566 ?
Si1 O2 Ti1 138.0(2) . . ?
Ti1 O2 Ba1 104.50(15) . 4_566 ?
Ti1 O2 Ba1 110.07(14) . 1_556 ?
Ba1 O3 Ba1 141.95(19) 2_665 . ?
Ba1 O3 Ba1 83.90(6) 4_565 2_665 ?
Ba1 O3 Ba1 83.90(6) 4_565 . ?
Ba1 O3 Ba1 83.90(6) 3_655 2_665 ?
Ba1 O3 Ba1 141.95(19) 4_565 3_655 ?
Ba1 O3 Ba1 83.90(6) 3_655 . ?
Ti1 O3 Ba1 109.02(9) . 3_655 ?
Ti1 O3 Ba1 109.02(9) . 2_665 ?
Ti1 O3 Ba1 109.02(9) . 4_565 ?
Ti1 O3 Ba1 109.02(9) . . ?
Ba1 O4 Ba1 94.48(17) 3_646 4_566 ?
Si1 O4 Ba1 104.59(11) . 4_566 ?
Si1 O4 Ba1 104.59(11) . 3_646 ?
Si1 O4 Ba1 104.59(11) 2_655 3_646 ?
Si1 O4 Ba1 104.59(11) 2_655 4_566 ?
Si1 O4 Si1 136.4(4) 2_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
Ba1 Si1 O1 Ba1 0.000(0) 1_556 . . . ?
Ba1 Si1 O1 Ba1 108.1(2) 3_645 . . 4_565 ?
Ba1 Si1 O1 Ba1 -108.1(2) 4_565 . . 3_645 ?
Ba1 Si1 O1 Ba1 106.99(4) 3_646 . . 4_565 ?
Ba1 Si1 O1 Ba1 -106.99(4) 4_566 . . 3_645 ?
Ba1 Si1 O1 Ba1 -1.1(2) 3_646 . . 3_645 ?
Ba1 Si1 O1 Ba1 -125.94(11) 3_645 . . . ?
Ba1 Si1 O1 Ba1 127.07(12) 4_566 . . . ?
Ba1 Si1 O1 Ba1 125.94(11) 4_565 . . . ?
Ba1 Si1 O1 Ba1 125.94(11) 1_556 . . 3_645 ?
Ba1 Si1 O1 Ba1 -125.94(11) 1_556 . . 4_565 ?
Ba1 Si1 O1 Ba1 -127.07(12) 3_646 . . . ?
Ba1 Si1 O1 Ba1 -125.94(11) . . . 4_565 ?
Ba1 Si1 O1 Ba1 1.1(2) 4_566 . . 4_565 ?
Ba1 Si1 O1 Ba1 125.94(11) . . . 3_645 ?
Ba1 Si1 O2 Ba1 -94.28(10) . . . 1_556 ?
Ba1 Si1 O2 Ba1 89.11(9) 4_565 . . 4_566 ?
Ba1 Si1 O2 Ba1 -45.19(13) 3_646 . . 4_566 ?
Ba1 Si1 O2 Ba1 111.0(4) 3_645 . . 4_566 ?
Ba1 Si1 O2 Ba1 56.09(15) 3_646 . . 1_556 ?
Ba1 Si1 O2 Ba1 164.45(8) . . . 4_566 ?
Ba1 Si1 O2 Ba1 -169.61(10) 4_565 . . 1_556 ?
Ba1 Si1 O2 Ba1 101.28(14) 4_566 . . 1_556 ?
Ba1 Si1 O2 Ba1 -101.28(14) 1_556 . . 4_566 ?
Ba1 Si1 O2 Ba1 -147.8(3) 3_645 . . 1_556 ?
Ba1 Si1 O2 Ti1 -13.2(7) 3_645 . . . ?
Ba1 Si1 O2 Ti1 134.6(4) 1_556 . . . ?
Ba1 Si1 O2 Ti1 -35.0(3) 4_565 . . . ?
Ba1 Si1 O2 Ti1 -169.3(3) 3_646 . . . ?
Ba1 Si1 O2 Ti1 40.3(3) . . . . ?
Ba1 Si1 O2 Ti1 -124.1(4) 4_566 . . . ?
Ba1 Si1 O4 Ba1 -49.35(12) 1_556 . . 3_646 ?
Ba1 Si1 O4 Ba1 165.05(13) 4_565 . . 3_646 ?
Ba1 Si1 O4 Ba1 130.65(12) . . . 3_646 ?
Ba1 Si1 O4 Ba1 49.35(12) 1_556 . . 4_566 ?
Ba1 Si1 O4 Ba1 -165.05(13) 3_645 . . 4_566 ?
Ba1 Si1 O4 Ba1 98.7(2) 3_646 . . 4_566 ?
Ba1 Si1 O4 Ba1 -130.65(12) . . . 4_566 ?
Ba1 Si1 O4 Ba1 -98.7(2) 4_566 . . 3_646 ?
Ba1 Si1 O4 Ba1 -96.26(11) 4_565 . . 4_566 ?
Ba1 Si1 O4 Ba1 96.26(11) 3_645 . . 3_646 ?
Ba1 Si1 O4 Si1 180.0 1_556 . . 2_655 ?
Ba1 Si1 O4 Si1 -130.65(12) 3_646 . . 2_655 ?
Ba1 Si1 O4 Si1 130.65(12) 4_566 . . 2_655 ?
Ba1 Si1 O4 Si1 34.393(19) 4_565 . . 2_655 ?
Ba1 Si1 O4 Si1 -34.393(19) 3_645 . . 2_655 ?
Ba1 Si1 O4 Si1 0.0 . . . 2_655 ?
Ba1 Ti1 O3 Ba1 180.000(0) 3_656 . . 4_565 ?
Ba1 Ti1 O3 Ba1 -90.000(0) 1_556 . . 3_655 ?
Ba1 Ti1 O3 Ba1 0.000(1) 2_666 . . 2_665 ?
Ba1 Ti1 O3 Ba1 -90.000(1) 3_656 . . 2_665 ?
Ba1 Ti1 O3 Ba1 90.000(0) 4_566 . . 2_665 ?
Ba1 Ti1 O3 Ba1 180.000(0) 4_566 . . 3_655 ?
Ba1 Ti1 O3 Ba1 0.000(1) 1_556 . . . ?
Ba1 Ti1 O3 Ba1 180.000(0) 1_556 . . 2_665 ?
Ba1 Ti1 O3 Ba1 0.000(1) 4_566 . . 4_565 ?
Ba1 Ti1 O3 Ba1 -90.000(1) 4_566 . . . ?
Ba1 Ti1 O3 Ba1 -90.000(0) 2_666 . . 4_565 ?
Ba1 Ti1 O3 Ba1 90.000(1) 1_556 . . 4_565 ?
Ba1 Ti1 O3 Ba1 90.000(0) 3_656 . . . ?
Ba1 Ti1 O3 Ba1 90.000(1) 2_666 . . 3_655 ?
Ba1 Ti1 O3 Ba1 0.000(1) 3_656 . . 3_655 ?
Ba1 Ti1 O3 Ba1 180.000(0) 2_666 . . . ?
Sr1 Si1 O2 Ti1 40.3(3) . . . . ?
Sr1 Si1 O4 Si1 0.0 . . . 2_655 ?
O1 Si1 O2 Ba1 127.31(16) . . . 4_566 ?
O1 Si1 O2 Ba1 -131.41(16) . . . 1_556 ?
O1 Si1 O2 Ti1 3.2(4) . . . . ?
O1 Si1 O4 Ba1 -130.65(12) . . . 4_566 ?
O1 Si1 O4 Ba1 130.65(12) . . . 3_646 ?
O1 Si1 O4 Si1 0.0 . . . 2_655 ?
O2 Si1 O1 Ba1 -62.76(18) 8_545 . . . ?
O2 Si1 O1 Ba1 63.2(2) 8_545 . . 3_645 ?
O2 Si1 O1 Ba1 -63.2(2) . . . 4_565 ?
O2 Si1 O1 Ba1 -171.30(17) . . . 3_645 ?
O2 Si1 O1 Ba1 171.30(17) 8_545 . . 4_565 ?
O2 Si1 O1 Ba1 62.76(18) . . . . ?
O2 Si1 O1 Sr1 -62.76(18) 8_545 . . . ?
O2 Si1 O1 Sr1 62.76(18) . . . . ?
O2 Si1 O2 Ba1 -102.8(2) 8_545 . . 4_566 ?
O2 Si1 O2 Ba1 -1.6(3) 8_545 . . 1_556 ?
O2 Si1 O2 Ti1 133.0(2) 8_545 . . . ?
O2 Si1 O4 Ba1 -6.3(2) . . . 4_566 ?
O2 Si1 O4 Ba1 6.3(2) 8_545 . . 3_646 ?
O2 Si1 O4 Ba1 104.96(15) 8_545 . . 4_566 ?
O2 Si1 O4 Ba1 -104.96(15) . . . 3_646 ?
O2 Si1 O4 Si1 -124.39(15) 8_545 . . 2_655 ?
O2 Si1 O4 Si1 124.39(15) . . . 2_655 ?
O2 Ti1 O3 Ba1 138.04(12) 4_565 . . 3_655 ?
O2 Ti1 O3 Ba1 48.04(12) 2_665 . . 3_655 ?
O2 Ti1 O3 Ba1 -41.96(12) 4_565 . . 4_565 ?
O2 Ti1 O3 Ba1 138.04(12) 2_665 . . . ?
O2 Ti1 O3 Ba1 -131.96(12) 3_655 . . 2_665 ?
O2 Ti1 O3 Ba1 48.04(12) 4_565 . . 2_665 ?
O2 Ti1 O3 Ba1 138.04(12) 3_655 . . 4_565 ?
O2 Ti1 O3 Ba1 -41.96(12) . . . . ?
O2 Ti1 O3 Ba1 48.04(12) . . . 4_565 ?
O2 Ti1 O3 Ba1 138.04(12) . . . 2_665 ?
O2 Ti1 O3 Ba1 -41.96(12) 3_655 . . 3_655 ?
O2 Ti1 O3 Ba1 48.04(12) 3_655 . . . ?
O2 Ti1 O3 Ba1 -131.96(12) 2_665 . . 4_565 ?
O2 Ti1 O3 Ba1 -131.96(12) . . . 3_655 ?
O2 Ti1 O3 Ba1 -131.96(12) 4_565 . . . ?
O2 Ti1 O3 Ba1 -41.96(12) 2_665 . . 2_665 ?
O4 Si1 O1 Ba1 54.06(11) . . . 4_565 ?
O4 Si1 O1 Ba1 -54.06(11) . . . 3_645 ?
O4 Si1 O1 Ba1 180.0 . . . . ?
O4 Si1 O1 Sr1 180.0 . . . . ?
O4 Si1 O2 Ba1 107.1(2) . . . 1_556 ?
O4 Si1 O2 Ba1 5.8(2) . . . 4_566 ?
O4 Si1 O2 Ti1 -118.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(3)
2 0.06(3)

