#------------------------------------------------------------------------------
#$Date: 2017-10-04 18:17:23 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/65/4126553.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_4126553
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 Y'
_chemical_formula_sum            'Cs3 F2 O10 Si4 Y'
_chemical_formula_weight         798.00
_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             2017-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                95.8010(10)
_cell_angle_beta                 90.1150(10)
_cell_angle_gamma                119.7460(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0722(3)
_cell_length_b                   7.1249(3)
_cell_length_c                   16.1502(7)
_cell_measurement_reflns_used    9225
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      36.32
_cell_measurement_theta_min      2.54
_cell_volume                     701.66(5)
_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      302
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.993
_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  0.0292
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67549
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.349
_diffrn_reflns_theta_min         2.540
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.230
_exptl_absorpt_correction_T_max  0.4977
_exptl_absorpt_correction_T_min  0.3302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1026 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.6635.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.777
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.068
_refine_diff_density_min         -2.333
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0047(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   1.141
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0258
_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)+3.3910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6664
_reflns_number_total             6754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08559_si_002.cif
_cod_data_source_block           Cs3YSi4O10F2
_cod_database_code               4126553
_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   0.640
_shelx_estimated_absorpt_t_min   0.374
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9823(5) 0.0177(5)
;
_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
Cs1 Cs 0.84453(3) 0.68402(3) 0.05156(2) 0.01794(4) Uani 1 1 d . . .
Cs2 Cs 1.12812(3) 1.26822(3) 0.68160(2) 0.02530(5) Uani 1 1 d . . .
Cs3 Cs 0.81654(5) 0.64477(4) 0.58283(2) 0.03797(6) Uani 1 1 d . . .
Y1 Y 0.5000 1.0000 0.0000 0.00783(5) Uani 1 2 d S T P
Y2 Y 0.5000 1.0000 0.5000 0.01250(6) Uani 1 2 d S T P
Si1 Si 0.54963(10) 1.09477(10) 0.28524(4) 0.00816(9) Uani 1 1 d . . .
Si2 Si 0.37470(10) 0.29266(10) 0.16591(4) 0.00792(9) Uani 1 1 d . . .
Si3 Si 0.29247(10) 0.66462(10) 0.17176(4) 0.00806(9) Uani 1 1 d . . .
Si4 Si 0.92229(10) 1.21088(10) 0.17344(4) 0.00831(10) Uani 1 1 d . . .
O1 O 0.1170(3) 0.1517(3) 0.18565(12) 0.0134(3) Uani 1 1 d . . .
O2 O 0.7796(3) 1.1185(3) 0.25406(12) 0.0154(3) Uani 1 1 d . . .
O3 O 0.4422(3) 0.5508(3) 0.18244(12) 0.0122(3) Uani 1 1 d . . .
O4 O 0.3556(3) 0.8511(3) 0.25054(12) 0.0156(3) Uani 1 1 d . . .
O5 O 0.4219(4) 0.2323(3) 0.07499(12) 0.0175(3) Uani 1 1 d . . .
O6 O 0.5570(4) 1.1487(4) 0.38207(12) 0.0229(4) Uani 1 1 d . . .
O7 O 1.0413(3) 1.4778(3) 0.18836(12) 0.0120(3) Uani 1 1 d . . .
O8 O 0.7957(3) 1.1124(4) 0.08580(13) 0.0193(4) Uani 1 1 d . . .
O9 O 0.3042(3) 0.7440(3) 0.08361(12) 0.0172(3) Uani 1 1 d . . .
O10 O 0.5144(3) 0.2696(3) 0.23930(13) 0.0160(3) Uani 1 1 d . . .
F1 F 0.3949(4) 1.2286(4) 0.55031(14) 0.0312(4) Uani 1 1 d . . .
F2 F 0.8382(3) 1.2356(4) 0.54320(14) 0.0319(4) 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'
Y Y -2.7962 3.5667 '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
Si2 Cs1 Si3 97.397(14) . 1_655
Si2 Cs1 Si4 97.358(14) . .
Si3 Cs1 Si4 96.103(14) 1_655 .
O1 Cs1 Si2 106.03(3) 1_665 .
O1 Cs1 Si3 71.48(3) 1_665 1_655
O1 Cs1 Si4 25.37(3) 1_665 .
O3 Cs1 Si2 26.00(3) . .
O3 Cs1 Si3 104.96(3) . 1_655
O3 Cs1 Si4 71.93(3) . .
O3 Cs1 O1 84.77(4) . 1_665
O3 Cs1 O7 83.87(4) . 1_545
O5 Cs1 Si2 97.45(4) 2_665 .
O5 Cs1 Si2 24.45(3) . .
O5 Cs1 Si3 164.99(4) 2_665 1_655
O5 Cs1 Si3 103.40(4) . 1_655
O5 Cs1 Si4 84.19(4) 2_665 .
O5 Cs1 Si4 119.56(3) . .
O5 Cs1 O1 106.35(5) 2_665 1_665
O5 Cs1 O1 130.48(5) . 1_665
O5 Cs1 O3 89.44(5) 2_665 .
O5 Cs1 O3 47.92(4) . .
O5 Cs1 O5 89.32(5) 2_665 .
O5 Cs1 O7 167.24(5) 2_665 1_545
O5 Cs1 O7 78.13(5) . 1_545
O5 Cs1 O8 116.18(5) . .
O5 Cs1 O8 60.46(5) 2_665 .
O5 Cs1 O8 80.49(5) 2_665 2_775
O5 Cs1 O8 138.16(5) . 2_775
O5 Cs1 O9 141.28(5) 2_665 1_655
O5 Cs1 O9 80.96(5) 2_665 2_665
O5 Cs1 O9 59.15(5) . 2_665
O7 Cs1 Si2 71.99(3) 1_545 .
O7 Cs1 Si3 25.91(3) 1_545 1_655
O7 Cs1 Si4 103.90(3) 1_545 .
O7 Cs1 O1 83.91(4) 1_545 1_665
O8 Cs1 Si2 162.43(4) 2_775 .
O8 Cs1 Si2 100.43(4) . .
O8 Cs1 Si3 118.64(3) . 1_655
O8 Cs1 Si3 84.68(4) 2_775 1_655
O8 Cs1 Si4 99.77(4) 2_775 .
O8 Cs1 Si4 23.76(3) . .
O8 Cs1 O1 91.21(5) 2_775 1_665
O8 Cs1 O1 47.19(4) . 1_665
O8 Cs1 O3 167.66(5) 2_775 .
O8 Cs1 O3 74.98(5) . .
O8 Cs1 O7 107.34(5) 2_775 1_545
O8 Cs1 O7 127.41(5) . 1_545
O8 Cs1 O8 93.73(5) . 2_775
O8 Cs1 O9 79.14(5) 2_775 2_665
O8 Cs1 O9 141.41(5) . 2_665
O9 Cs1 Si2 83.31(3) 2_665 .
O9 Cs1 Si2 119.80(3) 1_655 .
O9 Cs1 Si3 98.59(4) 2_665 1_655
O9 Cs1 Si3 23.87(3) 1_655 1_655
O9 Cs1 Si4 99.96(4) 1_655 .
O9 Cs1 Si4 165.09(4) 2_665 .
O9 Cs1 O1 166.91(5) 2_665 1_665
O9 Cs1 O1 74.96(5) 1_655 1_665
O9 Cs1 O3 106.46(4) 2_665 .
O9 Cs1 O3 128.67(5) 1_655 .
O9 Cs1 O5 119.92(5) 1_655 .
O9 Cs1 O7 47.94(4) 1_655 1_545
O9 Cs1 O7 90.51(4) 2_665 1_545
O9 Cs1 O8 117.16(5) 1_655 .
O9 Cs1 O8 60.82(5) 1_655 2_775
O9 Cs1 O9 92.50(5) 1_655 2_665
Si1 Cs2 Cs3 164.450(11) 2_786 .
Si1 Cs2 Si2 46.071(13) 2_786 2_776
Si1 Cs2 Si3 83.754(13) 2_786 2_676
Si2 Cs2 Cs3 143.737(11) 2_776 .
Si2 Cs2 Si3 90.786(13) 2_776 2_676
Si3 Cs2 Cs3 105.433(11) 2_676 .
O1 Cs2 Cs3 60.20(3) 2_666 .
O1 Cs2 Si1 135.32(3) 2_666 2_786
O1 Cs2 Si2 98.98(3) 2_666 2_776
O1 Cs2 Si3 67.54(3) 2_666 2_676
O2 Cs2 Cs3 55.83(4) 2_776 .
O2 Cs2 Si1 133.67(4) 2_776 2_786
O2 Cs2 Si2 88.40(4) 2_776 2_776
O2 Cs2 Si3 109.06(3) 2_776 2_676
O2 Cs2 O1 42.85(4) 2_776 2_666
O3 Cs2 Cs3 119.56(3) 2_776 .
O3 Cs2 Si1 69.64(3) 2_776 2_786
O3 Cs2 Si2 24.20(3) 2_776 2_776
O3 Cs2 Si3 100.59(3) 2_776 2_676
O3 Cs2 O1 82.41(4) 2_776 2_666
O3 Cs2 O2 64.33(5) 2_776 2_776
O4 Cs2 Cs3 83.72(3) 2_676 .
O4 Cs2 Si1 102.76(3) 2_676 2_786
O4 Cs2 Si2 113.95(3) 2_676 2_776
O4 Cs2 Si3 23.51(3) 2_676 2_676
O4 Cs2 O1 61.95(5) 2_676 2_666
O4 Cs2 O2 104.23(5) 2_676 2_776
O4 Cs2 O3 120.10(5) 2_676 2_776
O7 Cs2 Cs3 129.09(3) 2_786 .
O7 Cs2 Si1 60.81(3) 2_786 2_786
O7 Cs2 Si2 70.92(3) 2_786 2_776
O7 Cs2 Si3 23.66(3) 2_786 2_676
O7 Cs2 O1 84.05(4) 2_786 2_666
O7 Cs2 O2 119.56(5) 2_786 2_776
O7 Cs2 O3 86.52(4) 2_786 2_776
O7 Cs2 O4 46.20(4) 2_786 2_676
O10 Cs2 Cs3 163.25(4) 2_776 .
O10 Cs2 Si1 23.52(3) 2_776 2_786
O10 Cs2 Si2 22.57(3) 2_776 2_776
O10 Cs2 Si3 87.77(4) 2_776 2_676
O10 Cs2 O1 118.11(5) 2_776 2_666
O10 Cs2 O2 110.52(5) 2_776 2_776
O10 Cs2 O3 46.23(4) 2_776 2_776
O10 Cs2 O4 110.67(5) 2_776 2_676
O10 Cs2 O7 64.48(5) 2_776 2_786
F1 Cs2 Cs3 73.46(5) 1_655 .
F1 Cs2 Si1 95.27(5) 1_655 2_786
F1 Cs2 Si2 95.75(5) 1_655 2_776
F1 Cs2 Si3 169.93(5) 1_655 2_676
F1 Cs2 O1 118.70(5) 1_655 2_666
F1 Cs2 O2 78.85(5) 1_655 2_776
F1 Cs2 O3 88.39(6) 1_655 2_776
F1 Cs2 O4 150.11(6) 1_655 2_676
F1 Cs2 O7 155.78(6) 1_655 2_786
F1 Cs2 O10 95.33(6) 1_655 2_776
F1 Cs2 F2 84.98(7) 1_655 .
F2 Cs2 Cs3 73.78(5) . .
F2 Cs2 Si1 94.95(5) . 2_786
F2 Cs2 Si2 140.99(5) . 2_776
F2 Cs2 Si3 85.12(5) . 2_676
F2 Cs2 O1 114.86(5) . 2_666
F2 Cs2 O2 129.53(6) . 2_776
F2 Cs2 O3 162.61(5) . 2_776
F2 Cs2 O4 70.02(6) . 2_676
F2 Cs2 O7 92.97(6) . 2_786
F2 Cs2 O10 118.42(6) . 2_776
Cs2 Cs3 Cs2 99.569(7) . 2_776
Cs2 Cs3 Y2 68.669(5) . 1_655
Cs2 Cs3 Y2 68.222(6) . .
Cs2 Cs3 Y2 66.273(5) 2_776 .
Cs2 Cs3 Y2 64.572(5) 2_776 1_655
Cs2 Cs3 Y2 175.734(8) . 1_545
Cs2 Cs3 Si4 62.087(10) . 2_776
Y2 Cs3 Cs2 84.648(6) 1_545 2_776
Y2 Cs3 Y2 114.436(7) 1_545 .
Y2 Cs3 Y2 112.975(7) 1_545 1_655
Y2 Cs3 Y2 105.193(6) . 1_655
Y2 Cs3 Si4 113.764(11) 1_545 2_776
Si4 Cs3 Cs2 151.997(12) 2_776 2_776
Si4 Cs3 Y2 88.222(10) 2_776 1_655
Si4 Cs3 Y2 118.759(11) 2_776 .
O2 Cs3 Cs2 53.20(3) 2_776 .
O2 Cs3 Cs2 129.45(3) 2_776 2_776
O2 Cs3 Y2 65.71(3) 2_776 1_655
O2 Cs3 Y2 120.28(3) 2_776 .
O2 Cs3 Y2 123.42(3) 2_776 1_545
O2 Cs3 Si4 22.65(3) 2_776 2_776
O2 Cs3 O6 108.01(5) 2_776 2_676
O6 Cs3 Cs2 95.21(3) 2_676 2_776
O6 Cs3 Cs2 68.35(4) 2_676 .
O6 Cs3 Y2 112.10(4) 2_676 1_545
O6 Cs3 Y2 29.95(3) 2_676 .
O6 Cs3 Y2 127.79(4) 2_676 1_655
O6 Cs3 Si4 96.71(3) 2_676 2_776
F1 Cs3 Cs2 92.39(4) 1_545 2_776
F1 Cs3 Cs2 88.00(5) 2_676 .
F1 Cs3 Cs2 41.95(4) 2_676 2_776
F1 Cs3 Cs2 147.54(4) 1_545 .
F1 Cs3 Y2 89.79(4) 1_545 .
F1 Cs3 Y2 31.87(4) 1_545 1_545
F1 Cs3 Y2 96.95(5) 2_676 1_655
F1 Cs3 Y2 95.62(5) 2_676 1_545
F1 Cs3 Y2 142.72(4) 1_545 1_655
F1 Cs3 Y2 27.12(4) 2_676 .
F1 Cs3 Si4 114.50(5) 1_545 2_776
F1 Cs3 Si4 145.45(4) 2_676 2_776
F1 Cs3 O2 134.55(5) 1_545 2_776
F1 Cs3 O2 140.70(6) 2_676 2_776
F1 Cs3 O6 53.64(5) 2_676 2_676
F1 Cs3 O6 80.65(5) 1_545 2_676
F1 Cs3 F1 80.94(7) 1_545 2_676
F1 Cs3 F2 119.71(6) 1_545 2_776
F1 Cs3 F2 62.78(5) 1_545 1_545
F2 Cs3 Cs2 88.18(5) 2_776 .
F2 Cs3 Cs2 42.22(4) 2_776 2_776
F2 Cs3 Cs2 88.74(4) 1_545 2_776
F2 Cs3 Cs2 146.73(4) 1_545 .
F2 Cs3 Y2 142.64(4) 1_545 .
F2 Cs3 Y2 86.62(4) 1_545 1_655
F2 Cs3 Y2 94.58(5) 2_776 1_545
F2 Cs3 Y2 98.93(5) 2_776 .
F2 Cs3 Y2 25.57(4) 2_776 1_655
F2 Cs3 Y2 31.94(4) 1_545 1_545
F2 Cs3 Si4 96.52(4) 1_545 2_776
F2 Cs3 Si4 112.45(4) 2_776 2_776
F2 Cs3 O2 96.97(5) 1_545 2_776
F2 Cs3 O2 90.45(5) 2_776 2_776
F2 Cs3 O6 143.36(6) 1_545 2_676
F2 Cs3 O6 128.16(6) 2_776 2_676
F2 Cs3 F1 117.83(6) 1_545 2_676
F2 Cs3 F1 81.25(6) 2_776 2_676
F2 Cs3 F2 76.48(7) 1_545 2_776
Cs1 Y1 Cs1 115.923(5) 1_455 .
Cs1 Y1 Cs1 116.027(5) . 1_565
Cs1 Y1 Cs1 116.641(4) 2_775 2_665
Cs1 Y1 Cs1 115.923(5) 2_775 2_675
Cs1 Y1 Cs1 116.027(5) 2_675 2_665
Cs1 Y1 Cs1 64.077(5) 2_775 .
Cs1 Y1 Cs1 63.973(5) . 2_665
Cs1 Y1 Cs1 116.641(4) 1_455 1_565
Cs1 Y1 Cs1 63.359(4) 2_775 1_565
Cs1 Y1 Cs1 63.973(5) 2_675 1_565
Cs1 Y1 Cs1 180.0 1_565 2_665
Cs1 Y1 Cs1 63.359(4) 1_455 2_665
Cs1 Y1 Cs1 180.0 1_455 2_775
Cs1 Y1 Cs1 64.077(5) 1_455 2_675
Cs1 Y1 Cs1 180.0 2_675 .
O5 Y1 Cs1 70.02(6) 1_565 1_455
O5 Y1 Cs1 47.96(6) 1_565 1_565
O5 Y1 Cs1 109.98(6) 2_665 1_455
O5 Y1 Cs1 70.02(6) 2_665 2_775
O5 Y1 Cs1 132.04(6) 1_565 2_665
O5 Y1 Cs1 109.98(6) 1_565 2_775
O5 Y1 Cs1 132.04(6) 2_665 1_565
O5 Y1 Cs1 134.34(5) 2_665 2_675
O5 Y1 Cs1 47.96(6) 2_665 2_665
O5 Y1 Cs1 45.66(5) 1_565 2_675
O5 Y1 Cs1 45.66(5) 2_665 .
O5 Y1 Cs1 134.34(5) 1_565 .
O5 Y1 O5 180.00(9) 2_665 1_565
O5 Y1 O8 90.18(8) 2_665 .
O5 Y1 O8 89.82(8) 2_665 2_675
O5 Y1 O8 90.18(8) 1_565 2_675
O5 Y1 O8 89.82(8) 1_565 .
O5 Y1 O9 89.75(8) 2_665 2_675
O5 Y1 O9 90.25(8) 2_665 .
O5 Y1 O9 90.25(8) 1_565 2_675
O5 Y1 O9 89.75(8) 1_565 .
O8 Y1 Cs1 129.28(6) 2_675 2_775
O8 Y1 Cs1 110.84(6) . 2_665
O8 Y1 Cs1 50.72(6) . 2_775
O8 Y1 Cs1 50.72(6) 2_675 1_455
O8 Y1 Cs1 49.87(5) . .
O8 Y1 Cs1 69.16(6) 2_675 2_665
O8 Y1 Cs1 130.13(5) . 2_675
O8 Y1 Cs1 69.16(6) . 1_565
O8 Y1 Cs1 110.84(6) 2_675 1_565
O8 Y1 Cs1 49.87(5) 2_675 2_675
O8 Y1 Cs1 129.28(6) . 1_455
O8 Y1 Cs1 130.13(5) 2_675 .
O8 Y1 O8 180.0 . 2_675
O8 Y1 O9 88.85(8) 2_675 2_675
O8 Y1 O9 91.15(8) 2_675 .
O8 Y1 O9 91.15(8) . 2_675
O8 Y1 O9 88.85(8) . .
O9 Y1 Cs1 133.01(5) 2_675 1_455
O9 Y1 Cs1 46.99(5) . 1_455
O9 Y1 Cs1 49.99(6) 2_675 1_565
O9 Y1 Cs1 71.62(5) 2_675 2_675
O9 Y1 Cs1 133.01(5) . 2_775
O9 Y1 Cs1 108.38(5) . 2_675
O9 Y1 Cs1 71.62(5) . .
O9 Y1 Cs1 108.38(5) 2_675 .
O9 Y1 Cs1 46.99(5) 2_675 2_775
O9 Y1 Cs1 130.01(6) 2_675 2_665
O9 Y1 Cs1 49.99(6) . 2_665
O9 Y1 Cs1 130.01(6) . 1_565
O9 Y1 O9 180.0 2_675 .
Cs3 Y2 Cs3 67.025(7) 2_666 1_455
Cs3 Y2 Cs3 112.975(7) 2_666 2_776
Cs3 Y2 Cs3 180.0 2_666 1_565
Cs3 Y2 Cs3 105.193(6) . 1_455
Cs3 Y2 Cs3 65.565(7) 2_666 .
Cs3 Y2 Cs3 74.807(6) . 2_776
Cs3 Y2 Cs3 114.435(7) 1_565 .
Cs3 Y2 Cs3 112.975(7) 1_565 1_455
Cs3 Y2 Cs3 180.0 1_455 2_776
Cs3 Y2 Cs3 74.807(6) 2_676 1_455
Cs3 Y2 Cs3 114.435(7) 2_666 2_676
Cs3 Y2 Cs3 67.025(7) 1_565 2_776
Cs3 Y2 Cs3 105.193(6) 2_676 2_776
Cs3 Y2 Cs3 180.0 . 2_676
Cs3 Y2 Cs3 65.565(7) 1_565 2_676
O6 Y2 Cs3 118.77(7) . 1_455
O6 Y2 Cs3 54.90(7) 2_676 .
O6 Y2 Cs3 61.23(7) . 2_776
O6 Y2 Cs3 102.05(6) . 2_666
O6 Y2 Cs3 61.23(7) 2_676 1_455
O6 Y2 Cs3 102.05(6) 2_676 1_565
O6 Y2 Cs3 77.95(6) 2_676 2_666
O6 Y2 Cs3 125.10(7) 2_676 2_676
O6 Y2 Cs3 125.10(7) . .
O6 Y2 Cs3 77.95(6) . 1_565
O6 Y2 Cs3 118.77(7) 2_676 2_776
O6 Y2 Cs3 54.90(7) . 2_676
O6 Y2 O6 180.00(15) 2_676 .
F1 Y2 Cs3 45.84(7) 2_676 2_666
F1 Y2 Cs3 45.84(7) . 1_565
F1 Y2 Cs3 68.97(7) . 1_455
F1 Y2 Cs3 39.60(6) 2_676 .
F1 Y2 Cs3 140.40(6) . .
F1 Y2 Cs3 111.03(7) 2_676 1_455
F1 Y2 Cs3 68.97(7) 2_676 2_776
F1 Y2 Cs3 134.16(7) . 2_666
F1 Y2 Cs3 111.03(7) . 2_776
F1 Y2 Cs3 140.40(6) 2_676 2_676
F1 Y2 Cs3 134.16(7) 2_676 1_565
F1 Y2 Cs3 39.60(6) . 2_676
F1 Y2 O6 88.03(9) 2_676 2_676
F1 Y2 O6 88.03(9) . .
F1 Y2 O6 91.97(9) . 2_676
F1 Y2 O6 91.97(9) 2_676 .
F1 Y2 F1 180.00(7) 2_676 .
F2 Y2 Cs3 133.58(7) 2_676 1_565
F2 Y2 Cs3 133.58(7) . 2_666
F2 Y2 Cs3 36.54(6) 2_676 1_455
F2 Y2 Cs3 71.19(7) 2_676 2_676
F2 Y2 Cs3 36.55(6) . 2_776
F2 Y2 Cs3 143.46(6) 2_676 2_776
F2 Y2 Cs3 46.42(7) . 1_565
F2 Y2 Cs3 46.42(7) 2_676 2_666
F2 Y2 Cs3 143.45(6) . 1_455
F2 Y2 Cs3 108.81(7) . 2_676
F2 Y2 Cs3 108.81(7) 2_676 .
F2 Y2 Cs3 71.19(7) . .
F2 Y2 O6 90.92(9) 2_676 .
F2 Y2 O6 89.08(9) 2_676 2_676
F2 Y2 O6 89.08(9) . .
F2 Y2 O6 90.92(9) . 2_676
F2 Y2 F1 90.55(10) 2_676 2_676
F2 Y2 F1 89.45(10) 2_676 .
F2 Y2 F1 89.45(10) . 2_676
F2 Y2 F1 90.55(10) . .
F2 Y2 F2 180.0 2_676 .
Cs2 Si1 Cs2 112.362(15) 2_676 2_776
Cs2 Si1 Cs2 121.900(16) 2_786 2_676
Cs2 Si1 Cs2 120.814(16) 2_786 2_776
O2 Si1 Cs2 84.86(7) . 2_786
O2 Si1 Cs2 47.18(7) . 2_776
O2 Si1 Cs2 152.80(8) . 2_676
O4 Si1 Cs2 157.87(8) . 2_786
O4 Si1 Cs2 79.92(7) . 2_776
O4 Si1 Cs2 45.62(7) . 2_676
O4 Si1 O2 107.61(10) . .
O4 Si1 O10 108.31(11) . 1_565
O6 Si1 Cs2 90.22(9) . 2_776
O6 Si1 Cs2 81.52(10) . 2_676
O6 Si1 Cs2 76.78(9) . 2_786
O6 Si1 O2 112.12(13) . .
O6 Si1 O4 113.29(12) . .
O6 Si1 O10 109.35(12) . 1_565
O10 Si1 Cs2 49.82(7) 1_565 2_786
O10 Si1 Cs2 152.28(8) 1_565 2_776
O10 Si1 Cs2 90.41(7) 1_565 2_676
O10 Si1 O2 105.82(10) 1_565 .
Cs1 Si2 Cs1 65.208(10) 2_665 1_445
Cs1 Si2 Cs1 71.190(12) . 2_665
Cs1 Si2 Cs1 124.280(16) . 1_445
Cs1 Si2 Cs2 132.255(17) 2_665 2_776
Cs1 Si2 Cs2 67.380(11) . 2_776
Cs2 Si2 Cs1 162.097(17) 2_776 1_445
O1 Si2 Cs1 154.58(7) . .
O1 Si2 Cs1 85.12(7) . 2_665
O1 Si2 Cs1 47.50(7) . 1_445
O1 Si2 Cs2 128.35(7) . 2_776
O1 Si2 O3 106.44(9) . .
O3 Si2 Cs1 63.10(6) . .
O3 Si2 Cs1 84.13(7) . 2_665
O3 Si2 Cs1 139.04(7) . 1_445
O3 Si2 Cs2 56.57(6) . 2_776
O5 Si2 Cs1 48.11(8) . 2_665
O5 Si2 Cs1 68.19(8) . 1_445
O5 Si2 Cs1 57.01(8) . .
O5 Si2 Cs2 118.55(8) . 2_776
O5 Si2 O1 113.05(11) . .
O5 Si2 O3 111.33(11) . .
O5 Si2 O10 115.03(11) . .
O10 Si2 Cs1 162.92(8) . 2_665
O10 Si2 Cs1 97.87(8) . .
O10 Si2 Cs1 114.33(7) . 1_445
O10 Si2 Cs2 47.94(7) . 2_776
O10 Si2 O1 107.26(10) . .
O10 Si2 O3 102.92(10) . .
Cs1 Si3 Cs1 64.719(10) 2_665 .
Cs1 Si3 Cs1 68.905(12) 1_455 2_665
Cs1 Si3 Cs1 121.755(16) 1_455 .
Cs1 Si3 Cs2 66.901(11) 1_455 2_676
Cs2 Si3 Cs1 126.833(16) 2_676 2_665
Cs2 Si3 Cs1 168.427(17) 2_676 .
O3 Si3 Cs1 44.66(7) . .
O3 Si3 Cs1 148.87(7) . 1_455
O3 Si3 Cs1 80.87(7) . 2_665
O3 Si3 Cs2 132.25(7) . 2_676
O3 Si3 O7 105.54(9) . 1_445
O4 Si3 Cs1 166.89(8) . 2_665
O4 Si3 Cs1 114.51(7) . .
O4 Si3 Cs1 103.07(8) . 1_455
O4 Si3 Cs2 54.16(7) . 2_676
O4 Si3 O3 108.00(10) . .
O4 Si3 O7 103.23(10) . 1_445
O7 Si3 Cs1 83.01(7) 1_445 2_665
O7 Si3 Cs1 137.09(7) 1_445 .
O7 Si3 Cs1 64.55(6) 1_445 1_455
O7 Si3 Cs2 51.99(6) 1_445 2_676
O9 Si3 Cs1 51.87(8) . 2_665
O9 Si3 Cs1 71.00(8) . .
O9 Si3 Cs1 52.88(8) . 1_455
O9 Si3 Cs2 114.59(8) . 2_676
O9 Si3 O3 112.93(11) . .
O9 Si3 O4 115.05(11) . .
O9 Si3 O7 111.24(10) . 1_445
Cs1 Si4 Cs1 68.952(11) . 2_775
Cs1 Si4 Cs2 127.431(16) 2_775 2_776
Cs1 Si4 Cs2 64.212(11) . 2_776
Cs1 Si4 Cs3 136.268(16) 2_775 2_776
Cs1 Si4 Cs3 116.853(16) . 2_776
Cs3 Si4 Cs2 57.152(9) 2_776 2_776
O1 Si4 Cs1 62.81(7) 1_665 .
O1 Si4 Cs1 81.99(7) 1_665 2_775
O1 Si4 Cs2 56.37(7) 1_665 2_776
O1 Si4 Cs3 66.65(7) 1_665 2_776
O2 Si4 Cs1 166.85(8) . 2_775
O2 Si4 Cs1 101.38(8) . .
O2 Si4 Cs2 49.70(7) . 2_776
O2 Si4 Cs3 55.57(7) . 2_776
O2 Si4 O1 101.85(10) . 1_665
O2 Si4 O7 107.25(10) . .
O7 Si4 Cs1 151.02(7) . .
O7 Si4 Cs1 83.39(7) . 2_775
O7 Si4 Cs2 134.43(7) . 2_776
O7 Si4 Cs3 77.32(7) . 2_776
O7 Si4 O1 106.05(9) . 1_665
O8 Si4 Cs1 55.97(8) . .
O8 Si4 Cs1 51.45(8) . 2_775
O8 Si4 Cs2 112.78(9) . 2_776
O8 Si4 Cs3 169.31(9) . 2_776
O8 Si4 O1 111.94(11) . 1_665
O8 Si4 O2 115.98(12) . .
O8 Si4 O7 112.78(11) . .
Cs1 O1 Cs2 75.69(4) 1_445 2_666
Si2 O1 Cs1 111.79(8) . 1_445
Si2 O1 Cs2 128.08(8) . 2_666
Si2 O1 Si4 128.71(12) . 1_445
Si4 O1 Cs1 91.82(7) 1_445 1_445
Si4 O1 Cs2 101.05(8) 1_445 2_666
Cs2 O2 Cs3 70.97(4) 2_776 2_776
Si1 O2 Cs2 112.07(8) . 2_776
Si1 O2 Cs3 110.87(9) . 2_776
Si4 O2 Cs2 108.71(8) . 2_776
Si4 O2 Cs3 101.78(8) . 2_776
Si4 O2 Si1 133.95(12) . .
Cs1 O3 Cs2 79.51(4) . 2_776
Si2 O3 Cs1 90.91(7) . .
Si2 O3 Cs2 99.23(7) . 2_776
Si3 O3 Cs1 115.20(8) . .
Si3 O3 Cs2 126.23(9) . 2_776
Si3 O3 Si2 129.71(11) . .
Si1 O4 Cs2 113.81(8) . 2_676
Si1 O4 Si3 140.39(13) . .
Si3 O4 Cs2 102.33(8) . 2_676
Cs1 O5 Cs1 90.68(5) 2_665 .
Y1 O5 Cs1 100.56(7) 1_545 .
Y1 O5 Cs1 102.89(7) 1_545 2_665
Si2 O5 Cs1 98.54(9) . .
Si2 O5 Cs1 109.49(9) . 2_665
Si2 O5 Y1 141.94(12) . 1_545
Y2 O6 Cs3 95.16(7) . 2_676
Si1 O6 Cs3 105.66(11) . 2_676
Si1 O6 Y2 142.45(13) . .
Cs2 O7 Cs1 80.10(4) 2_786 1_565
Si3 O7 Cs1 89.55(7) 1_665 1_565
Si3 O7 Cs2 104.35(8) 1_665 2_786
Si4 O7 Cs1 112.91(8) . 1_565
Si4 O7 Cs2 122.50(8) . 2_786
Si4 O7 Si3 130.11(11) . 1_665
Cs1 O8 Cs1 86.27(5) . 2_775
Y1 O8 Cs1 96.87(7) . 2_775
Y1 O8 Cs1 98.05(7) . .
Si4 O8 Cs1 106.28(10) . 2_775
Si4 O8 Cs1 100.27(9) . .
Si4 O8 Y1 151.21(13) . .
Cs1 O9 Cs1 87.50(5) 1_455 2_665
Y1 O9 Cs1 100.89(7) . 1_455
Y1 O9 Cs1 98.10(7) . 2_665
Si3 O9 Cs1 105.85(9) . 2_665
Si3 O9 Cs1 103.24(9) . 1_455
Si3 O9 Y1 146.46(12) . .
Si1 O10 Cs2 106.65(8) 1_545 2_776
Si2 O10 Cs2 109.49(9) . 2_776
Si2 O10 Si1 143.72(13) . 1_545
Cs2 F1 Cs3 103.13(7) 1_455 1_565
Cs2 F1 Cs3 93.60(6) 1_455 2_676
Cs3 F1 Cs3 99.06(7) 1_565 2_676
Y2 F1 Cs2 139.13(10) . 1_455
Y2 F1 Cs3 113.28(9) . 2_676
Y2 F1 Cs3 102.29(8) . 1_565
Cs2 F2 Cs3 101.97(7) . 1_565
Cs2 F2 Cs3 94.14(6) . 2_776
Cs3 F2 Cs3 103.52(7) 1_565 2_776
Y2 F2 Cs2 133.79(10) . .
Y2 F2 Cs3 101.63(8) . 1_565
Y2 F2 Cs3 117.89(9) . 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 Si2 3.7547(6) .
Cs1 Si3 3.7799(6) 1_655
Cs1 Si4 3.8368(7) .
Cs1 O1 3.4146(19) 1_665
Cs1 O3 3.3487(18) .
Cs1 O5 3.185(2) .
Cs1 O5 3.071(2) 2_665
Cs1 O7 3.4131(18) 1_545
Cs1 O8 3.232(2) .
Cs1 O8 3.242(2) 2_775
Cs1 O9 3.261(2) 2_665
Cs1 O9 3.096(2) 1_655
Cs2 Cs3 3.9965(3) .
Cs2 Si1 3.9140(7) 2_786
Cs2 Si2 3.9634(7) 2_776
Cs2 Si3 3.9871(6) 2_676
Cs2 O1 3.5661(19) 2_666
Cs2 O2 3.3851(19) 2_776
Cs2 O3 3.3511(18) 2_776
Cs2 O4 3.3084(19) 2_676
Cs2 O7 3.2425(18) 2_786
Cs2 O10 3.121(2) 2_776
Cs2 F1 2.926(2) 1_655
Cs2 F2 2.942(2) .
Cs3 Cs2 4.3678(4) 2_776
Cs3 Y2 4.4866(3) 1_655
Cs3 Y2 4.4161(3) .
Cs3 Y2 4.0554(3) 1_545
Cs3 Si4 4.1511(7) 2_776
Cs3 O2 3.498(2) 2_776
Cs3 O6 3.628(3) 2_676
Cs3 F1 3.065(2) 2_676
Cs3 F1 2.978(3) 1_545
Cs3 F2 3.000(3) 1_545
Cs3 F2 3.023(2) 2_776
Y1 Cs1 4.2155(3) 1_565
Y1 Cs1 4.1848(2) 2_675
Y1 Cs1 4.2155(2) 2_665
Y1 Cs1 4.1581(2) 2_775
Y1 Cs1 4.1581(2) 1_455
Y1 O5 2.2395(18) 2_665
Y1 O5 2.2395(18) 1_565
Y1 O8 2.2446(19) 2_675
Y1 O8 2.2445(19) .
Y1 O9 2.2510(18) 2_675
Y1 O9 2.2510(18) .
Y2 Cs3 4.4866(3) 1_455
Y2 Cs3 4.4161(3) 2_676
Y2 Cs3 4.4866(3) 2_776
Y2 Cs3 4.0554(3) 2_666
Y2 Cs3 4.0553(3) 1_565
Y2 O6 2.214(2) .
Y2 O6 2.213(2) 2_676
Y2 F1 2.191(2) 2_676
Y2 F1 2.191(2) .
Y2 F2 2.191(2) 2_676
Y2 F2 2.191(2) .
Si1 Cs2 4.2771(7) 2_776
Si1 Cs2 4.2354(7) 2_676
Si1 Cs2 3.9141(7) 2_786
Si1 O2 1.6356(19) .
Si1 O4 1.6271(19) .
Si1 O6 1.567(2) .
Si1 O10 1.6305(19) 1_565
Si2 Cs1 4.3003(6) 1_445
Si2 Cs1 3.8882(6) 2_665
Si2 Cs2 3.9634(6) 2_776
Si2 O1 1.6377(18) .
Si2 O3 1.6461(18) .
Si2 O5 1.5714(19) .
Si2 O10 1.6135(19) .
Si3 Cs1 3.7799(6) 1_455
Si3 Cs1 3.9879(7) 2_665
Si3 Cs2 3.9870(6) 2_676
Si3 O3 1.6400(17) .
Si3 O4 1.6280(19) .
Si3 O7 1.6515(17) 1_445
Si3 O9 1.5716(19) .
Si4 Cs1 3.9791(7) 2_775
Si4 Cs2 4.2037(7) 2_776
Si4 Cs3 4.1510(7) 2_776
Si4 O1 1.6449(18) 1_665
Si4 O2 1.6328(19) .
Si4 O7 1.6435(18) .
Si4 O8 1.571(2) .
O1 Cs1 3.4146(18) 1_445
O1 Cs2 3.5661(18) 2_666
O1 Si4 1.6449(18) 1_445
O2 Cs2 3.3850(19) 2_776
O2 Cs3 3.498(2) 2_776
O3 Cs2 3.3511(18) 2_776
O4 Cs2 3.3084(19) 2_676
O5 Cs1 3.071(2) 2_665
O5 Y1 2.2395(18) 1_545
O6 Cs3 3.628(3) 2_676
O7 Cs1 3.4131(18) 1_565
O7 Cs2 3.2425(18) 2_786
O7 Si3 1.6515(17) 1_665
O8 Cs1 3.242(2) 2_775
O9 Cs1 3.261(2) 2_665
O9 Cs1 3.096(2) 1_455
O10 Cs2 3.1215(19) 2_776
O10 Si1 1.6305(19) 1_545
F1 Cs2 2.926(2) 1_455
F1 Cs3 3.065(2) 2_676
F1 Cs3 2.978(3) 1_565
F2 Cs3 3.000(3) 1_565
F2 Cs3 3.023(2) 2_776
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9823(5)
2 0.0177(5)
