#------------------------------------------------------------------------------
#$Date: 2017-10-04 18:14:47 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/65/4126545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4126545
loop_
_publ_author_name
'Morrison, Gregory'
'Latshaw, Allison M.'
'Spagnuolo, Nicholas R.'
'Zur Loye, Hans-Conrad'
_publ_section_title
;
 Observation of Intense X-ray Scintillation in a Family of Mixed Anion
 Silicates, Cs3RESi4O10F2 (RE = Y, Eu-Lu), Obtained via an Enhanced Flux
 Crystal Growth Technique.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08559
_journal_year                    2017
_chemical_formula_moiety         'Cs3 F2 O10 Si4 Tb'
_chemical_formula_sum            'Cs3 F2 O10 Si4 Tb'
_chemical_formula_weight         868.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2017-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                95.8090(10)
_cell_angle_beta                 90.0580(10)
_cell_angle_gamma                119.7650(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0832(2)
_cell_length_b                   7.1346(2)
_cell_length_c                   16.2121(5)
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      3.31
_cell_volume                     706.30(4)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2013)'
_computing_data_collection       'Bruker APEXIII v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.990
_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_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58164
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.328
_diffrn_reflns_theta_min         3.312
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.028
_exptl_absorpt_correction_T_max  0.4977
_exptl_absorpt_correction_T_min  0.3611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0936 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.7255.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.081
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.238
_refine_diff_density_min         -2.173
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.0068(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+2.9106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6717
_reflns_number_total             6766
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08559_si_005.cif
_cod_data_source_block           Cs3TbSi4O10F2
_cod_database_code               4126545
_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.
;
_shelx_estimated_absorpt_t_max   0.462
_shelx_estimated_absorpt_t_min   0.462
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7102(8) 0.2898(8)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Tb1 Tb 0.5000 1.0000 1.0000 0.00813(3) Uani 1 2 d S T P
Tb2 Tb 0.5000 0.0000 0.5000 0.01305(4) Uani 1 2 d S T P
Cs1 Cs 0.84493(4) 0.68403(3) 1.05183(2) 0.01868(4) Uani 1 1 d . . .
Cs2 Cs 0.12863(5) 0.26968(3) 0.68178(2) 0.02553(4) Uani 1 1 d . . .
Cs3 Cs 0.81703(7) 0.64545(4) 0.58299(2) 0.03835(6) Uani 1 1 d . . .
Si1 Si 0.44947(15) -0.09479(10) 0.71544(4) 0.00856(9) Uani 1 1 d . . .
Si2 Si 0.62515(12) 0.70671(12) 0.83373(5) 0.00833(11) Uani 1 1 d . . .
Si3 Si 0.70783(11) 0.33605(12) 0.82724(5) 0.00847(12) Uani 1 1 d . . .
Si4 Si 1.07632(12) 0.78907(13) 0.82568(5) 0.00884(12) Uani 1 1 d . . .
O1 O 0.8818(3) 0.8480(3) 0.81308(15) 0.0140(4) Uani 1 1 d . . .
O2 O 1.2200(4) 0.8830(4) 0.74584(16) 0.0166(4) Uani 1 1 d . . .
O3 O 0.5579(3) 0.4494(3) 0.81634(15) 0.0127(3) Uani 1 1 d . . .
O4 O 0.6445(4) 0.1489(4) 0.74909(15) 0.0162(4) Uani 1 1 d . . .
O5 O 0.5796(4) 0.7654(4) 0.92480(15) 0.0186(4) Uani 1 1 d . . .
O6 O 0.4422(6) -0.1498(4) 0.61915(13) 0.0241(5) Uani 1 1 d . . .
O7 O 0.9578(3) 0.5227(3) 0.81030(14) 0.0123(3) Uani 1 1 d . . .
O8 O 1.2008(4) 0.8850(4) 0.91337(16) 0.0206(4) Uani 1 1 d . . .
O9 O 0.6975(4) 0.2580(4) 0.91519(15) 0.0184(4) Uani 1 1 d . . .
O10 O 0.4836(4) 0.7311(4) 0.76199(15) 0.0163(4) Uani 1 1 d . . .
F1 F 0.3935(6) 0.2321(5) 0.5506(2) 0.0325(6) Uani 1 1 d . . .
F2 F 0.8432(5) 0.2390(5) 0.5436(2) 0.0333(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cs1 Tb1 Cs1 180.0 1_455 2_777
Cs1 Tb1 Cs1 64.092(6) . 2_667
Cs1 Tb1 Cs1 115.908(6) . 1_565
Cs1 Tb1 Cs1 115.876(4) 1_455 .
Cs1 Tb1 Cs1 116.638(6) 1_455 1_565
Cs1 Tb1 Cs1 180.0 2_667 1_565
Cs1 Tb1 Cs1 116.638(6) 2_777 2_667
Cs1 Tb1 Cs1 64.124(5) 1_455 2_677
Cs1 Tb1 Cs1 115.908(6) 2_677 2_667
Cs1 Tb1 Cs1 115.876(5) 2_777 2_677
Cs1 Tb1 Cs1 63.362(6) 2_777 1_565
Cs1 Tb1 Cs1 180.0 . 2_677
Cs1 Tb1 Cs1 64.092(6) 2_677 1_565
Cs1 Tb1 Cs1 63.362(6) 1_455 2_667
Cs1 Tb1 Cs1 64.124(5) 2_777 .
O5 Tb1 Cs1 134.44(7) 2_677 .
O5 Tb1 Cs1 132.05(7) . 1_565
O5 Tb1 Cs1 69.94(7) 2_677 1_455
O5 Tb1 Cs1 45.56(7) . .
O5 Tb1 Cs1 110.06(7) 2_677 2_777
O5 Tb1 Cs1 45.56(7) 2_677 2_677
O5 Tb1 Cs1 47.95(7) 2_677 1_565
O5 Tb1 Cs1 134.44(7) . 2_677
O5 Tb1 Cs1 110.06(7) . 1_455
O5 Tb1 Cs1 69.94(7) . 2_777
O5 Tb1 Cs1 47.95(7) . 2_667
O5 Tb1 Cs1 132.05(7) 2_677 2_667
O5 Tb1 O5 180.0 2_677 .
O5 Tb1 O8 89.79(10) 2_677 2_777
O5 Tb1 O8 90.21(9) 2_677 1_455
O5 Tb1 O8 89.79(10) . 1_455
O5 Tb1 O8 90.21(9) . 2_777
O5 Tb1 O9 90.30(9) 2_677 1_565
O5 Tb1 O9 89.70(9) 2_677 2_667
O5 Tb1 O9 90.30(9) . 2_667
O5 Tb1 O9 89.70(9) . 1_565
O8 Tb1 Cs1 129.98(7) 2_777 2_677
O8 Tb1 Cs1 50.78(7) 1_455 1_455
O8 Tb1 Cs1 129.22(7) 1_455 2_777
O8 Tb1 Cs1 129.98(7) 1_455 .
O8 Tb1 Cs1 50.02(7) 2_777 .
O8 Tb1 Cs1 111.15(7) 2_777 2_667
O8 Tb1 Cs1 129.22(7) 2_777 1_455
O8 Tb1 Cs1 68.85(7) 1_455 2_667
O8 Tb1 Cs1 50.78(7) 2_777 2_777
O8 Tb1 Cs1 68.85(7) 2_777 1_565
O8 Tb1 Cs1 111.15(7) 1_455 1_565
O8 Tb1 Cs1 50.02(7) 1_455 2_677
O8 Tb1 O8 180.0 2_777 1_455
O8 Tb1 O9 91.22(10) 2_777 1_565
O8 Tb1 O9 91.21(10) 1_455 2_667
O8 Tb1 O9 88.78(10) 2_777 2_667
O8 Tb1 O9 88.79(10) 1_455 1_565
O9 Tb1 Cs1 132.98(6) 2_667 2_777
O9 Tb1 Cs1 71.57(6) 2_667 .
O9 Tb1 Cs1 129.72(7) 1_565 2_667
O9 Tb1 Cs1 47.02(6) 1_565 2_777
O9 Tb1 Cs1 50.28(7) 1_565 1_565
O9 Tb1 Cs1 132.98(6) 1_565 1_455
O9 Tb1 Cs1 108.43(6) 1_565 .
O9 Tb1 Cs1 71.57(6) 1_565 2_677
O9 Tb1 Cs1 50.28(7) 2_667 2_667
O9 Tb1 Cs1 129.72(7) 2_667 1_565
O9 Tb1 Cs1 108.43(6) 2_667 2_677
O9 Tb1 Cs1 47.02(6) 2_667 1_455
O9 Tb1 O9 180.0 2_667 1_565
Cs3 Tb2 Cs3 105.223(6) 2_666 2_766
Cs3 Tb2 Cs3 74.777(6) 2_666 1_445
Cs3 Tb2 Cs3 180.0 2_656 .
Cs3 Tb2 Cs3 67.110(9) 2_656 1_445
Cs3 Tb2 Cs3 114.284(9) 2_656 2_666
Cs3 Tb2 Cs3 180.0 2_766 1_445
Cs3 Tb2 Cs3 65.715(9) . 2_666
Cs3 Tb2 Cs3 74.777(6) 1_545 2_766
Cs3 Tb2 Cs3 65.716(9) 2_656 1_545
Cs3 Tb2 Cs3 112.890(9) . 1_445
Cs3 Tb2 Cs3 114.285(9) . 1_545
Cs3 Tb2 Cs3 105.223(6) 1_545 1_445
Cs3 Tb2 Cs3 112.890(9) 2_656 2_766
Cs3 Tb2 Cs3 67.110(9) . 2_766
Cs3 Tb2 Cs3 180.0 2_666 1_545
O6 Tb2 Cs3 101.86(6) 2_656 2_656
O6 Tb2 Cs3 61.19(10) 2_656 2_766
O6 Tb2 Cs3 125.06(10) 2_656 1_545
O6 Tb2 Cs3 78.14(6) . 2_656
O6 Tb2 Cs3 61.19(10) . 1_445
O6 Tb2 Cs3 78.14(6) 2_656 .
O6 Tb2 Cs3 54.94(10) . 1_545
O6 Tb2 Cs3 101.86(6) . .
O6 Tb2 Cs3 118.81(10) 2_656 1_445
O6 Tb2 Cs3 54.94(10) 2_656 2_666
O6 Tb2 Cs3 125.06(10) . 2_666
O6 Tb2 Cs3 118.81(10) . 2_766
O6 Tb2 O6 180.0 2_656 .
F1 Tb2 Cs3 140.45(9) 2_656 2_666
F1 Tb2 Cs3 134.18(9) 2_656 .
F1 Tb2 Cs3 39.55(9) . 2_666
F1 Tb2 Cs3 111.01(9) 2_656 1_445
F1 Tb2 Cs3 111.01(9) . 2_766
F1 Tb2 Cs3 68.99(9) 2_656 2_766
F1 Tb2 Cs3 134.18(9) . 2_656
F1 Tb2 Cs3 45.82(9) 2_656 2_656
F1 Tb2 Cs3 39.55(9) 2_656 1_545
F1 Tb2 Cs3 68.99(9) . 1_445
F1 Tb2 Cs3 140.45(9) . 1_545
F1 Tb2 Cs3 45.82(9) . .
F1 Tb2 O6 92.01(12) . .
F1 Tb2 O6 87.99(12) 2_656 .
F1 Tb2 O6 87.99(12) . 2_656
F1 Tb2 O6 92.01(12) 2_656 2_656
F1 Tb2 F1 180.0 2_656 .
F1 Tb2 F2 89.40(10) 2_656 .
F1 Tb2 F2 90.60(10) 2_656 2_656
F1 Tb2 F2 89.40(10) . 2_656
F1 Tb2 F2 90.60(10) . .
F2 Tb2 Cs3 108.92(9) 2_656 1_545
F2 Tb2 Cs3 46.43(9) 2_656 2_656
F2 Tb2 Cs3 143.41(9) . 1_445
F2 Tb2 Cs3 71.08(9) . 1_545
F2 Tb2 Cs3 133.57(9) 2_656 .
F2 Tb2 Cs3 71.08(9) 2_656 2_666
F2 Tb2 Cs3 133.57(9) . 2_656
F2 Tb2 Cs3 108.92(9) . 2_666
F2 Tb2 Cs3 36.59(9) . 2_766
F2 Tb2 Cs3 143.41(9) 2_656 2_766
F2 Tb2 Cs3 36.59(9) 2_656 1_445
F2 Tb2 Cs3 46.43(9) . .
F2 Tb2 O6 89.13(12) . 2_656
F2 Tb2 O6 90.87(12) . .
F2 Tb2 O6 89.13(12) 2_656 .
F2 Tb2 O6 90.87(12) 2_656 2_656
F2 Tb2 F2 180.00(17) 2_656 .
Si2 Cs1 Si3 97.179(17) 2_667 2_767
Si2 Cs1 Si4 97.178(17) 2_667 2_777
Si3 Cs1 Si4 95.803(17) 2_767 2_777
O1 Cs1 Si2 105.72(4) 2_777 2_667
O1 Cs1 Si3 71.22(4) 2_777 2_767
O1 Cs1 Si4 25.33(3) 2_777 2_777
O1 Cs1 O7 83.47(5) 2_777 2_767
O3 Cs1 Si2 25.92(4) 2_667 2_667
O3 Cs1 Si3 104.50(4) 2_667 2_767
O3 Cs1 Si4 71.81(4) 2_667 2_777
O3 Cs1 O1 84.47(5) 2_667 2_777
O3 Cs1 O7 83.53(5) 2_667 2_767
O5 Cs1 Si2 97.54(5) . 2_667
O5 Cs1 Si2 24.39(4) 2_667 2_667
O5 Cs1 Si3 165.07(5) . 2_767
O5 Cs1 Si3 103.63(5) 2_667 2_767
O5 Cs1 Si4 119.19(4) 2_667 2_777
O5 Cs1 Si4 84.84(5) . 2_777
O5 Cs1 O1 130.10(5) 2_667 2_777
O5 Cs1 O1 106.98(6) . 2_777
O5 Cs1 O3 89.91(6) . 2_667
O5 Cs1 O3 47.71(5) 2_667 2_667
O5 Cs1 O5 88.89(7) . 2_667
O5 Cs1 O7 78.49(6) 2_667 2_767
O5 Cs1 O7 167.12(6) . 2_767
O5 Cs1 O8 61.16(6) . 2_777
O5 Cs1 O8 137.91(6) 2_667 .
O5 Cs1 O8 116.02(7) 2_667 2_777
O5 Cs1 O8 79.82(7) . .
O5 Cs1 O9 141.50(6) . 2_767
O5 Cs1 O9 80.17(6) . .
O5 Cs1 O9 59.83(6) 2_667 .
O7 Cs1 Si2 71.92(4) 2_767 2_667
O7 Cs1 Si3 25.75(4) 2_767 2_767
O7 Cs1 Si4 103.48(4) 2_767 2_777
O8 Cs1 Si2 100.52(5) 2_777 2_667
O8 Cs1 Si2 162.13(5) . 2_667
O8 Cs1 Si3 85.39(5) . 2_767
O8 Cs1 Si3 118.25(4) 2_777 2_767
O8 Cs1 Si4 100.16(5) . 2_777
O8 Cs1 Si4 23.71(4) 2_777 2_777
O8 Cs1 O1 91.88(6) . 2_777
O8 Cs1 O1 47.06(5) 2_777 2_777
O8 Cs1 O3 75.16(6) 2_777 2_667
O8 Cs1 O3 167.62(6) . 2_667
O8 Cs1 O7 126.97(6) 2_777 2_767
O8 Cs1 O7 107.85(6) . 2_767
O8 Cs1 O8 93.69(6) 2_777 .
O8 Cs1 O9 78.25(6) . .
O8 Cs1 O9 141.33(6) 2_777 .
O9 Cs1 Si2 119.40(4) 2_767 2_667
O9 Cs1 Si2 83.88(4) . 2_667
O9 Cs1 Si3 23.70(4) 2_767 2_767
O9 Cs1 Si3 98.94(5) . 2_767
O9 Cs1 Si4 164.97(5) . 2_777
O9 Cs1 Si4 99.83(5) 2_767 2_777
O9 Cs1 O1 74.86(6) 2_767 2_777
O9 Cs1 O1 166.78(5) . 2_777
O9 Cs1 O3 128.04(6) 2_767 2_667
O9 Cs1 O3 106.98(6) . 2_667
O9 Cs1 O5 120.04(6) 2_767 2_667
O9 Cs1 O7 47.61(6) 2_767 2_767
O9 Cs1 O7 91.13(6) . 2_767
O9 Cs1 O8 61.70(6) 2_767 .
O9 Cs1 O8 116.95(7) 2_767 2_777
O9 Cs1 O9 92.58(6) 2_767 .
Si1 Cs2 Cs3 164.581(11) 1_565 1_445
Si1 Cs2 Si2 46.164(17) 1_565 .
Si1 Cs2 Si3 83.646(18) 1_565 1_455
Si2 Cs2 Cs3 143.562(15) . 1_445
Si2 Cs2 Si3 90.990(16) . 1_455
Si3 Cs2 Cs3 105.400(14) 1_455 1_445
O1 Cs2 Cs3 59.94(4) 1_445 1_445
O1 Cs2 Si1 135.45(4) 1_445 1_565
O1 Cs2 Si2 99.16(4) 1_445 .
O1 Cs2 Si3 67.68(3) 1_445 1_455
O2 Cs2 Cs3 55.79(4) 1_445 1_445
O2 Cs2 Si1 133.69(5) 1_445 1_565
O2 Cs2 Si2 88.28(5) 1_445 .
O2 Cs2 Si3 109.09(4) 1_445 1_455
O2 Cs2 O1 42.78(5) 1_445 1_445
O3 Cs2 Cs3 119.42(4) . 1_445
O3 Cs2 Si1 69.67(4) . 1_565
O3 Cs2 Si2 24.16(4) . .
O3 Cs2 Si3 100.98(4) . 1_455
O3 Cs2 O1 82.73(5) . 1_445
O3 Cs2 O2 64.27(6) . 1_445
O4 Cs2 Cs3 83.59(4) 1_455 1_445
O4 Cs2 Si1 102.80(4) 1_455 1_565
O4 Cs2 Si2 114.17(4) 1_455 .
O4 Cs2 Si3 23.57(4) 1_455 1_455
O4 Cs2 O1 61.85(5) 1_455 1_445
O4 Cs2 O2 104.10(6) 1_455 1_445
O4 Cs2 O3 120.45(6) 1_455 .
O7 Cs2 Cs3 129.03(4) 1_455 1_445
O7 Cs2 Si1 60.67(4) 1_455 1_565
O7 Cs2 Si2 71.28(4) 1_455 .
O7 Cs2 Si3 23.63(4) 1_455 1_455
O7 Cs2 O1 84.37(5) 1_455 1_445
O7 Cs2 O2 119.78(6) 1_455 1_445
O7 Cs2 O3 87.06(5) 1_455 .
O7 Cs2 O4 46.21(5) 1_455 1_455
O10 Cs2 Cs3 163.46(4) . 1_445
O10 Cs2 Si1 23.58(4) . 1_565
O10 Cs2 Si2 22.58(4) . .
O10 Cs2 Si3 87.41(5) . 1_455
O10 Cs2 O1 118.03(6) . 1_445
O10 Cs2 O2 110.51(6) . 1_445
O10 Cs2 O3 46.26(5) . .
O10 Cs2 O4 110.42(6) . 1_455
O10 Cs2 O7 64.21(6) . 1_455
F1 Cs2 Cs3 73.55(7) . 1_445
F1 Cs2 Si1 95.23(7) . 1_565
F1 Cs2 Si2 95.83(7) . .
F1 Cs2 Si3 169.40(7) . 1_455
F1 Cs2 O1 118.92(7) . 1_445
F1 Cs2 O2 79.30(7) . 1_445
F1 Cs2 O3 88.43(8) . .
F1 Cs2 O4 149.78(8) . 1_455
F1 Cs2 O7 155.49(8) . 1_455
F1 Cs2 O10 95.77(8) . .
F1 Cs2 F2 84.26(7) . 1_455
F2 Cs2 Cs3 73.90(7) 1_455 1_445
F2 Cs2 Si1 94.83(7) 1_455 1_565
F2 Cs2 Si2 140.94(7) 1_455 .
F2 Cs2 Si3 85.33(7) 1_455 1_455
F2 Cs2 O1 114.98(7) 1_455 1_445
F2 Cs2 O2 129.59(8) 1_455 1_445
F2 Cs2 O3 162.21(7) 1_455 .
F2 Cs2 O4 70.36(8) 1_455 1_455
F2 Cs2 O7 92.89(8) 1_455 1_455
F2 Cs2 O10 118.37(8) 1_455 .
Tb2 Cs3 Tb2 114.285(9) . 1_565
Tb2 Cs3 Cs2 84.368(6) . 2_666
Tb2 Cs3 Si4 113.820(13) . .
Cs2 Cs3 Tb2 66.279(7) 2_666 1_565
Cs2 Cs3 Tb2 68.316(7) 1_665 1_565
Cs2 Cs3 Tb2 175.774(8) 1_665 .
Cs2 Cs3 Cs2 99.816(7) 1_665 2_666
Cs2 Cs3 Si4 62.079(12) 1_665 .
Si4 Cs3 Tb2 118.820(13) . 1_565
Si4 Cs3 Cs2 152.239(15) . 2_666
O1 Cs3 Tb2 121.59(3) . .
O1 Cs3 Tb2 97.19(3) . 1_565
O1 Cs3 Cs2 54.26(3) . 1_665
O1 Cs3 Cs2 153.87(3) . 2_666
O1 Cs3 Si4 23.38(3) . .
O2 Cs3 Tb2 120.24(4) . 1_565
O2 Cs3 Tb2 123.61(4) . .
O2 Cs3 Cs2 53.07(4) . 1_665
O2 Cs3 Cs2 129.66(4) . 2_666
O2 Cs3 Si4 22.67(4) . .
O2 Cs3 O1 40.45(5) . .
O2 Cs3 O6 107.73(6) . 1_565
O6 Cs3 Tb2 111.96(4) 1_565 .
O6 Cs3 Tb2 30.33(3) 1_565 1_565
O6 Cs3 Cs2 95.57(3) 1_565 2_666
O6 Cs3 Cs2 68.42(4) 1_565 1_665
O6 Cs3 Si4 96.43(4) 1_565 .
O6 Cs3 O1 73.07(5) 1_565 .
F1 Cs3 Tb2 27.61(5) 2_666 1_565
F1 Cs3 Tb2 32.39(5) . .
F1 Cs3 Tb2 89.17(6) . 1_565
F1 Cs3 Tb2 95.05(6) 2_666 .
F1 Cs3 Cs2 147.01(5) . 1_665
F1 Cs3 Cs2 92.11(6) . 2_666
F1 Cs3 Cs2 88.53(6) 2_666 1_665
F1 Cs3 Cs2 41.53(5) 2_666 2_666
F1 Cs3 Si4 114.60(7) . .
F1 Cs3 Si4 146.01(6) 2_666 .
F1 Cs3 O1 108.39(7) . .
F1 Cs3 O1 124.79(6) 2_666 .
F1 Cs3 O2 141.05(7) 2_666 .
F1 Cs3 O2 134.86(8) . .
F1 Cs3 O6 79.94(7) . 1_565
F1 Cs3 O6 54.43(6) 2_666 1_565
F1 Cs3 F1 80.23(10) . 2_666
F1 Cs3 F2 63.87(6) . .
F1 Cs3 F2 119.33(10) . 2_766
F2 Cs3 Tb2 142.90(6) . 1_565
F2 Cs3 Tb2 32.50(6) . .
F2 Cs3 Tb2 94.04(7) 2_766 .
F2 Cs3 Tb2 98.74(7) 2_766 1_565
F2 Cs3 Cs2 146.24(6) . 1_665
F2 Cs3 Cs2 88.55(6) . 2_666
F2 Cs3 Cs2 88.75(6) 2_766 1_665
F2 Cs3 Cs2 41.77(6) 2_766 2_666
F2 Cs3 Si4 96.32(6) . .
F2 Cs3 Si4 113.14(6) 2_766 .
F2 Cs3 O1 129.58(7) 2_766 .
F2 Cs3 O1 114.71(7) . .
F2 Cs3 O2 91.17(7) 2_766 .
F2 Cs3 O2 96.73(7) . .
F2 Cs3 O6 143.72(7) . 1_565
F2 Cs3 O6 128.42(8) 2_766 1_565
F2 Cs3 F1 80.58(6) 2_766 2_666
F2 Cs3 F1 117.49(9) . 2_666
F2 Cs3 F2 75.87(10) . 2_766
Cs2 Si1 Cs2 121.84(2) 1_545 1_655
Cs2 Si1 Cs2 112.113(15) 1_655 .
Cs2 Si1 Cs2 120.95(2) 1_545 .
O2 Si1 Cs2 152.52(9) 1_445 1_655
O2 Si1 Cs2 46.82(8) 1_445 .
O2 Si1 Cs2 85.31(9) 1_445 1_545
O4 Si1 Cs2 45.13(8) . 1_655
O4 Si1 Cs2 79.95(9) . .
O4 Si1 Cs2 157.98(10) . 1_545
O4 Si1 O2 107.89(13) . 1_445
O4 Si1 O10 108.36(13) . 1_545
O6 Si1 Cs2 76.30(9) . 1_545
O6 Si1 Cs2 90.37(14) . .
O6 Si1 Cs2 81.49(14) . 1_655
O6 Si1 O2 111.87(18) . 1_445
O6 Si1 O4 112.94(14) . .
O6 Si1 O10 109.54(15) . 1_545
O10 Si1 Cs2 50.05(8) 1_545 1_545
O10 Si1 Cs2 90.79(9) 1_545 1_655
O10 Si1 Cs2 151.97(10) 1_545 .
O10 Si1 O2 105.95(12) 1_545 1_445
Cs1 Si2 Cs1 65.100(12) . 2_777
Cs1 Si2 Cs1 124.10(2) 2_667 2_777
Cs1 Si2 Cs1 71.160(15) 2_667 .
Cs1 Si2 Cs2 132.45(2) . .
Cs1 Si2 Cs2 67.512(14) 2_667 .
Cs2 Si2 Cs1 161.97(2) . 2_777
O1 Si2 Cs1 85.73(9) . .
O1 Si2 Cs1 47.84(8) . 2_777
O1 Si2 Cs1 155.17(9) . 2_667
O1 Si2 Cs2 127.92(9) . .
O1 Si2 O3 106.41(11) . .
O3 Si2 Cs1 139.29(8) . 2_777
O3 Si2 Cs1 84.71(9) . .
O3 Si2 Cs1 63.57(8) . 2_667
O3 Si2 Cs2 56.42(8) . .
O5 Si2 Cs1 56.80(10) . 2_667
O5 Si2 Cs1 47.24(10) . .
O5 Si2 Cs1 68.07(10) . 2_777
O5 Si2 Cs2 118.82(11) . .
O5 Si2 O1 113.21(14) . .
O5 Si2 O3 111.32(13) . .
O5 Si2 O10 114.73(14) . .
O10 Si2 Cs1 114.11(9) . 2_777
O10 Si2 Cs1 161.77(10) . .
O10 Si2 Cs1 97.27(9) . 2_667
O10 Si2 Cs2 48.06(9) . .
O10 Si2 O1 107.32(13) . .
O10 Si2 O3 103.05(12) . .
Cs1 Si3 Cs1 68.562(14) 2_767 .
Cs1 Si3 Cs2 66.995(12) 2_767 1_655
Cs2 Si3 Cs1 126.679(19) 1_655 .
O3 Si3 Cs1 81.25(9) . .
O3 Si3 Cs1 148.93(9) . 2_767
O3 Si3 Cs2 132.25(9) . 1_655
O3 Si3 O7 105.39(11) . .
O4 Si3 Cs1 103.05(9) . 2_767
O4 Si3 Cs1 166.30(10) . .
O4 Si3 Cs2 54.38(8) . 1_655
O4 Si3 O3 107.97(13) . .
O4 Si3 O7 103.32(12) . .
O7 Si3 Cs1 65.01(8) . 2_767
O7 Si3 Cs1 83.30(8) . .
O7 Si3 Cs2 51.90(8) . 1_655
O9 Si3 Cs1 52.37(9) . 2_767
O9 Si3 Cs1 51.34(10) . .
O9 Si3 Cs2 114.35(10) . 1_655
O9 Si3 O3 113.14(13) . .
O9 Si3 O4 114.99(14) . .
O9 Si3 O7 111.16(13) . .
Cs1 Si4 Cs1 68.790(14) 2_777 .
Cs1 Si4 Cs2 64.277(13) 2_777 1_665
Cs1 Si4 Cs2 127.50(2) . 1_665
Cs1 Si4 Cs3 117.11(2) 2_777 .
Cs1 Si4 Cs3 136.66(2) . .
Cs3 Si4 Cs2 57.324(11) . 1_665
O1 Si4 Cs1 63.16(8) . 2_777
O1 Si4 Cs1 82.53(9) . .
O1 Si4 Cs2 56.29(8) . 1_665
O1 Si4 Cs3 66.47(9) . .
O2 Si4 Cs1 166.20(10) . .
O2 Si4 Cs1 101.13(9) . 2_777
O2 Si4 Cs2 49.58(8) . 1_665
O2 Si4 Cs3 55.84(9) . .
O2 Si4 O1 101.66(12) . .
O2 Si4 O7 107.34(13) . .
O7 Si4 Cs1 83.75(8) . .
O7 Si4 Cs1 151.21(9) . 2_777
O7 Si4 Cs2 134.37(9) . 1_665
O7 Si4 Cs3 77.08(9) . .
O7 Si4 O1 106.02(11) . .
O8 Si4 Cs1 56.08(10) . 2_777
O8 Si4 Cs1 50.62(11) . .
O8 Si4 Cs2 113.17(11) . 1_665
O8 Si4 Cs3 169.90(11) . .
O8 Si4 O1 112.21(13) . .
O8 Si4 O2 116.16(15) . .
O8 Si4 O7 112.46(14) . .
Cs1 O1 Cs2 75.67(4) 2_777 1_665
Cs1 O1 Cs3 141.00(6) 2_777 .
Cs2 O1 Cs3 65.80(4) 1_665 .
Si2 O1 Cs1 111.45(10) . 2_777
Si2 O1 Cs2 128.77(10) . 1_665
Si2 O1 Cs3 97.66(10) . .
Si2 O1 Si4 128.19(14) . .
Si4 O1 Cs1 91.51(9) . 2_777
Si4 O1 Cs2 101.14(9) . 1_665
Si4 O1 Cs3 90.15(9) . .
Cs2 O2 Cs3 71.14(5) 1_665 .
Si1 O2 Cs2 112.56(10) 1_665 1_665
Si1 O2 Cs3 111.02(11) 1_665 .
Si4 O2 Cs2 108.90(10) . 1_665
Si4 O2 Cs3 101.49(10) . .
Si4 O2 Si1 133.46(15) . 1_665
Cs2 O3 Cs1 79.53(5) . 2_667
Si2 O3 Cs1 90.51(9) . 2_667
Si2 O3 Cs2 99.42(10) . .
Si3 O3 Cs1 114.99(11) . 2_667
Si3 O3 Cs2 126.60(11) . .
Si3 O3 Si2 129.47(14) . .
Si1 O4 Cs2 114.47(11) . 1_655
Si1 O4 Si3 140.02(15) . .
Si3 O4 Cs2 102.05(10) . 1_655
Tb1 O5 Cs1 102.65(8) . .
Tb1 O5 Cs1 100.17(9) . 2_667
Cs1 O5 Cs1 91.11(7) . 2_667
Si2 O5 Tb1 141.03(15) . .
Si2 O5 Cs1 98.81(11) . 2_667
Si2 O5 Cs1 110.69(12) . .
Tb2 O6 Cs3 94.73(10) . 1_545
Si1 O6 Tb2 142.24(15) . .
Si1 O6 Cs3 106.16(16) . 1_545
Cs2 O7 Cs1 80.02(5) 1_655 2_767
Si3 O7 Cs1 89.23(9) . 2_767
Si3 O7 Cs2 104.47(9) . 1_655
Si4 O7 Cs1 112.61(10) . 2_767
Si4 O7 Cs2 122.75(10) . 1_655
Si4 O7 Si3 130.02(14) . .
Tb1 O8 Cs1 96.34(8) 1_655 .
Tb1 O8 Cs1 97.48(8) 1_655 2_777
Cs1 O8 Cs1 86.31(6) 2_777 .
Si4 O8 Tb1 151.11(16) . 1_655
Si4 O8 Cs1 100.21(12) . 2_777
Si4 O8 Cs1 107.39(12) . .
Tb1 O9 Cs1 97.34(8) 1_545 .
Tb1 O9 Cs1 100.38(8) 1_545 2_767
Cs1 O9 Cs1 87.42(6) 2_767 .
Si3 O9 Tb1 146.31(15) . 1_545
Si3 O9 Cs1 106.65(12) . .
Si3 O9 Cs1 103.93(11) . 2_767
Si1 O10 Cs2 106.37(10) 1_565 .
Si2 O10 Cs2 109.35(10) . .
Si2 O10 Si1 144.27(16) . 1_565
Tb2 F1 Cs2 138.63(14) . .
Tb2 F1 Cs3 112.84(12) . 2_666
Tb2 F1 Cs3 101.80(11) . .
Cs2 F1 Cs3 94.45(8) . 2_666
Cs2 F1 Cs3 103.49(9) . .
Cs3 F1 Cs3 99.77(10) . 2_666
Tb2 F2 Cs2 133.42(14) . 1_655
Tb2 F2 Cs3 117.26(13) . 2_766
Tb2 F2 Cs3 101.08(12) . .
Cs2 F2 Cs3 95.09(9) 1_655 2_766
Cs2 F2 Cs3 102.29(10) 1_655 .
Cs3 F2 Cs3 104.13(10) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Cs1 4.1621(3) 1_455
Tb1 Cs1 4.2213(2) 1_565
Tb1 Cs1 4.2213(2) 2_667
Tb1 Cs1 4.1621(3) 2_777
Tb1 Cs1 4.1958(3) .
Tb1 Cs1 4.1959(3) 2_677
Tb1 O5 2.265(2) 2_677
Tb1 O5 2.265(2) .
Tb1 O8 2.274(2) 2_777
Tb1 O8 2.274(2) 1_455
Tb1 O9 2.279(2) 2_667
Tb1 O9 2.279(2) 1_565
Tb2 Cs3 4.4244(4) 1_545
Tb2 Cs3 4.0659(3) .
Tb2 Cs3 4.4244(4) 2_666
Tb2 Cs3 4.0659(3) 2_656
Tb2 Cs3 4.4904(4) 2_766
Tb2 Cs3 4.4904(4) 1_445
Tb2 O6 2.242(2) .
Tb2 O6 2.242(2) 2_656
Tb2 F1 2.225(3) 2_656
Tb2 F1 2.225(3) .
Tb2 F2 2.226(3) .
Tb2 F2 2.226(3) 2_656
Cs1 Si2 3.7608(8) 2_667
Cs1 Si3 3.7940(8) 2_767
Cs1 Si4 3.8458(8) 2_777
Cs1 O1 3.433(2) 2_777
Cs1 O3 3.368(2) 2_667
Cs1 O5 3.070(3) .
Cs1 O5 3.184(3) 2_667
Cs1 O7 3.439(2) 2_767
Cs1 O8 3.243(3) 2_777
Cs1 O8 3.244(3) .
Cs1 O9 3.274(3) .
Cs1 O9 3.096(3) 2_767
Cs2 Cs3 4.0076(3) 1_445
Cs2 Si1 3.9099(7) 1_565
Cs2 Si2 3.9623(8) .
Cs2 Si3 3.9824(8) 1_455
Cs2 O1 3.567(2) 1_445
Cs2 O2 3.385(2) 1_445
Cs2 O3 3.346(2) .
Cs2 O4 3.310(2) 1_455
Cs2 O7 3.236(2) 1_455
Cs2 O10 3.124(2) .
Cs2 F1 2.917(3) .
Cs2 F2 2.933(3) 1_455
Cs3 Tb2 4.4243(4) 1_565
Cs3 Cs2 4.0076(3) 1_665
Cs3 Cs2 4.3860(4) 2_666
Cs3 Si4 4.1478(8) .
Cs3 O1 3.803(2) .
Cs3 O2 3.502(3) .
Cs3 O6 3.634(4) 1_565
Cs3 F1 3.057(3) 2_666
Cs3 F1 2.979(4) .
Cs3 F2 3.002(4) .
Cs3 F2 3.011(3) 2_766
Si1 Cs2 3.9098(7) 1_545
Si1 Cs2 4.2514(10) 1_655
Si1 O2 1.635(2) 1_445
Si1 O4 1.628(2) .
Si1 O6 1.565(2) .
Si1 O10 1.630(2) 1_545
Si2 Cs1 4.3104(8) 2_777
Si2 Cs1 3.7607(8) 2_667
Si2 O1 1.638(2) .
Si2 O3 1.644(2) .
Si2 O5 1.571(2) .
Si2 O10 1.613(2) .
Si3 Cs1 3.7940(8) 2_767
Si3 Cs2 3.9824(8) 1_655
Si3 O3 1.642(2) .
Si3 O4 1.628(2) .
Si3 O7 1.649(2) .
Si3 O9 1.571(2) .
Si4 Cs1 3.8459(8) 2_777
Si4 Cs2 4.2069(8) 1_665
Si4 O1 1.646(2) .
Si4 O2 1.631(2) .
Si4 O7 1.643(2) .
Si4 O8 1.571(3) .
O1 Cs1 3.433(2) 2_777
O1 Cs2 3.567(2) 1_665
O2 Cs2 3.385(2) 1_665
O2 Si1 1.635(2) 1_665
O3 Cs1 3.368(2) 2_667
O4 Cs2 3.310(2) 1_655
O5 Cs1 3.184(3) 2_667
O6 Cs3 3.634(4) 1_545
O7 Cs1 3.439(2) 2_767
O7 Cs2 3.236(2) 1_655
O8 Tb1 2.274(2) 1_655
O8 Cs1 3.243(3) 2_777
O9 Tb1 2.279(2) 1_545
O9 Cs1 3.096(3) 2_767
O10 Si1 1.630(2) 1_565
F1 Cs3 3.057(3) 2_666
F2 Cs2 2.933(3) 1_655
F2 Cs3 3.011(3) 2_766
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7102(8)
2 0.2898(8)
