#------------------------------------------------------------------------------
#$Date: 2017-10-04 18:17:41 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/65/4126554.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_4126554
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 Lu O10 Si4'
_chemical_formula_sum            'Cs3 F2 Lu O10 Si4'
_chemical_formula_weight         884.06
_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             2017-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                95.912(3)
_cell_angle_beta                 90.043(3)
_cell_angle_gamma                119.874(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0668(6)
_cell_length_b                   7.1082(6)
_cell_length_c                   16.0471(12)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      36.2672
_cell_measurement_theta_min      3.3270
_cell_volume                     693.99(10)
_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      302.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_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            6361
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.410
_diffrn_reflns_theta_min         2.557
_exptl_absorpt_coefficient_mu    15.276
_exptl_absorpt_correction_T_max  0.4977
_exptl_absorpt_correction_T_min  0.3923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0813 before and 0.0676 after correction.
 The Ratio of minimum to maximum transmission is 0.79.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 40455 reflections, Rint = 0.0439
 (28082 with I > 3sig(I), Rint = 0.0422)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.231
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.775
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.497
_refine_ls_extinction_coef       0.0019(2)
_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         6361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+35.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5747
_reflns_number_total             6361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08559_si_011.cif
_cod_data_source_block           Cs3LuSi4O10F2
_cod_database_code               4126554
_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   0.750
_shelx_estimated_absorpt_t_min   0.461
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.700(3) 0.300(3)
2. Others
 Fixed X: Lu1(0.5)
 Fixed Y: Lu1(0)
 Fixed Z: Lu1(0)
;
_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
Lu1 Lu 0.5000 0.0000 0.0000 0.00782(9) Uani 1 2 d S T P
Lu2 Lu 0.5000 1.0000 0.5000 0.01270(10) Uani 1 2 d S T P
Cs1 Cs -0.15575(15) 0.68396(9) 1.05095(4) 0.01768(11) Uani 1 1 d . . .
Cs2 Cs 1.12713(18) 1.26555(11) 0.68151(4) 0.02505(14) Uani 1 1 d . . .
Cs3 Cs 1.1850(3) 1.35700(14) 0.41780(6) 0.03750(19) Uani 1 1 d . . .
Si1 Si 0.4489(6) 0.9043(3) 0.71376(13) 0.0079(3) Uani 1 1 d . . .
Si2 Si -0.3742(4) 0.7089(4) 0.83439(16) 0.0073(4) Uani 1 1 d . . .
Si3 Si -0.2925(4) 0.3349(4) 0.82921(16) 0.0075(4) Uani 1 1 d . . .
Si4 Si 0.0792(4) 0.7904(4) 0.82771(17) 0.0080(4) Uani 1 1 d . . .
O1 O -0.1158(10) 0.8487(11) 0.8157(5) 0.0125(13) Uani 1 1 d . . .
O2 O 0.2208(12) 0.8803(13) 0.7454(6) 0.0166(14) Uani 1 1 d . . .
O3 O -0.4420(13) 0.4495(12) 0.8190(5) 0.0137(13) Uani 1 1 d . . .
O4 O -0.3546(12) 0.1518(12) 0.7490(5) 0.0150(13) Uani 1 1 d . . .
O5 O -0.4239(14) 0.7709(13) 0.9253(5) 0.0167(14) Uani 1 1 d . . .
O6 O 0.442(2) 0.8527(12) 0.6161(4) 0.0206(16) Uani 1 1 d . . .
O7 O -0.0418(11) 0.5203(11) 0.8136(5) 0.0101(12) Uani 1 1 d . . .
O8 O 0.2063(14) 0.8895(14) 0.9155(5) 0.0191(15) Uani 1 1 d . . .
O9 O -0.3047(14) 0.2508(13) 0.9172(5) 0.0184(15) Uani 1 1 d . . .
O10 O 0.4890(13) 0.7316(13) 0.7589(5) 0.0157(13) Uani 1 1 d . . .
F1 F 0.3926(19) 1.2243(18) 0.5514(7) 0.031(2) Uani 1 1 d . . .
F2 F 0.8330(16) 1.2329(18) 0.5430(7) 0.032(2) 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
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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 Lu1 Cs1 180.0 2_666 1_544
Cs1 Lu1 Cs1 63.85(2) 2_566 1_654
Cs1 Lu1 Cs1 116.15(2) 2_566 2_556
Cs1 Lu1 Cs1 116.169(15) 2_666 2_566
Cs1 Lu1 Cs1 116.62(2) 2_666 2_556
Cs1 Lu1 Cs1 180.0 1_654 2_556
Cs1 Lu1 Cs1 116.62(2) 1_544 1_654
Cs1 Lu1 Cs1 63.831(14) 2_666 1_644
Cs1 Lu1 Cs1 116.15(2) 1_644 1_654
Cs1 Lu1 Cs1 116.169(15) 1_544 1_644
Cs1 Lu1 Cs1 63.38(2) 1_544 2_556
Cs1 Lu1 Cs1 180.0 2_566 1_644
Cs1 Lu1 Cs1 63.85(2) 1_644 2_556
Cs1 Lu1 Cs1 63.38(2) 2_666 1_654
Cs1 Lu1 Cs1 63.831(15) 1_544 2_566
O5 Lu1 Cs1 45.7(2) 2_566 2_566
O5 Lu1 Cs1 131.9(2) 2_566 2_556
O5 Lu1 Cs1 70.0(2) 2_566 1_544
O5 Lu1 Cs1 134.3(2) 1_644 2_566
O5 Lu1 Cs1 70.0(2) 1_644 2_666
O5 Lu1 Cs1 134.3(2) 2_566 1_644
O5 Lu1 Cs1 110.0(2) 2_566 2_666
O5 Lu1 Cs1 45.7(2) 1_644 1_644
O5 Lu1 Cs1 48.1(2) 1_644 2_556
O5 Lu1 Cs1 110.0(2) 1_644 1_544
O5 Lu1 Cs1 48.1(2) 2_566 1_654
O5 Lu1 Cs1 131.9(2) 1_644 1_654
O5 Lu1 O5 180.0(4) 2_566 1_644
O5 Lu1 O8 90.1(3) 1_644 1_544
O5 Lu1 O8 89.9(3) 1_644 2_666
O5 Lu1 O8 89.9(3) 2_566 1_544
O5 Lu1 O8 90.1(3) 2_566 2_666
O5 Lu1 O9 89.1(3) 2_566 2_556
O5 Lu1 O9 89.1(3) 1_644 1_654
O5 Lu1 O9 90.9(3) 2_566 1_654
O5 Lu1 O9 90.9(3) 1_644 2_556
O8 Lu1 Cs1 69.6(2) 2_666 1_654
O8 Lu1 Cs1 129.8(2) 1_544 2_666
O8 Lu1 Cs1 49.6(2) 1_544 2_566
O8 Lu1 Cs1 110.4(2) 1_544 1_654
O8 Lu1 Cs1 110.4(2) 2_666 2_556
O8 Lu1 Cs1 50.2(2) 1_544 1_544
O8 Lu1 Cs1 50.2(2) 2_666 2_666
O8 Lu1 Cs1 129.8(2) 2_666 1_544
O8 Lu1 Cs1 130.4(2) 2_666 2_566
O8 Lu1 Cs1 49.6(2) 2_666 1_644
O8 Lu1 Cs1 130.4(2) 1_544 1_644
O8 Lu1 Cs1 69.6(2) 1_544 2_556
O8 Lu1 O8 180.0(4) 2_666 1_544
O9 Lu1 Cs1 50.1(2) 2_556 2_556
O9 Lu1 Cs1 50.1(2) 1_654 1_654
O9 Lu1 Cs1 133.3(2) 2_556 2_666
O9 Lu1 Cs1 72.3(2) 1_654 2_566
O9 Lu1 Cs1 46.7(2) 2_556 1_544
O9 Lu1 Cs1 129.9(2) 1_654 2_556
O9 Lu1 Cs1 133.3(2) 1_654 1_544
O9 Lu1 Cs1 46.7(2) 1_654 2_666
O9 Lu1 Cs1 72.3(2) 2_556 1_644
O9 Lu1 Cs1 129.9(2) 2_556 1_654
O9 Lu1 Cs1 107.7(2) 1_654 1_644
O9 Lu1 Cs1 107.7(2) 2_556 2_566
O9 Lu1 O8 89.3(3) 1_654 1_544
O9 Lu1 O8 90.7(3) 1_654 2_666
O9 Lu1 O8 90.7(3) 2_556 1_544
O9 Lu1 O8 89.3(3) 2_556 2_666
O9 Lu1 O9 180.0(4) 2_556 1_654
Cs3 Lu2 Cs3 113.10(3) 2_786 2_676
Cs3 Lu2 Cs3 180.00(2) 2_676 .
Cs3 Lu2 Cs3 105.286(19) 1_455 .
Cs3 Lu2 Cs3 66.90(3) 1_445 2_676
Cs3 Lu2 Cs3 180.0 2_776 1_455
Cs3 Lu2 Cs3 74.714(19) 1_455 2_676
Cs3 Lu2 Cs3 113.10(3) 1_445 .
Cs3 Lu2 Cs3 105.286(19) 2_776 2_676
Cs3 Lu2 Cs3 114.77(3) 2_786 2_776
Cs3 Lu2 Cs3 66.90(3) 2_786 .
Cs3 Lu2 Cs3 65.23(3) 1_445 2_776
Cs3 Lu2 Cs3 74.714(19) 2_776 .
Cs3 Lu2 Cs3 65.23(3) 2_786 1_455
Cs3 Lu2 Cs3 114.77(3) 1_445 1_455
Cs3 Lu2 Cs3 180.0 2_786 1_445
O6 Lu2 Cs3 102.4(2) 2_676 1_445
O6 Lu2 Cs3 77.6(2) 2_676 2_786
O6 Lu2 Cs3 61.2(3) . 2_676
O6 Lu2 Cs3 55.1(3) . 2_776
O6 Lu2 Cs3 61.2(3) 2_676 .
O6 Lu2 Cs3 124.9(3) 2_676 2_776
O6 Lu2 Cs3 118.8(3) 2_676 2_676
O6 Lu2 Cs3 124.9(3) . 1_455
O6 Lu2 Cs3 118.8(3) . .
O6 Lu2 Cs3 55.1(3) 2_676 1_455
O6 Lu2 Cs3 77.6(2) . 1_445
O6 Lu2 Cs3 102.4(2) . 2_786
O6 Lu2 O6 180.00(15) . 2_676
O6 Lu2 F1 88.7(4) 2_676 .
O6 Lu2 F1 91.3(4) 2_676 2_676
O6 Lu2 F1 91.3(4) . .
O6 Lu2 F1 88.7(4) . 2_676
F1 Lu2 Cs3 140.2(3) . 2_776
F1 Lu2 Cs3 39.8(3) 2_676 2_776
F1 Lu2 Cs3 140.2(3) 2_676 1_455
F1 Lu2 Cs3 68.3(3) 2_676 .
F1 Lu2 Cs3 39.8(3) . 1_455
F1 Lu2 Cs3 133.6(3) 2_676 2_786
F1 Lu2 Cs3 46.4(3) 2_676 1_445
F1 Lu2 Cs3 111.7(3) . .
F1 Lu2 Cs3 133.6(3) . 1_445
F1 Lu2 Cs3 46.4(3) . 2_786
F1 Lu2 Cs3 111.7(3) 2_676 2_676
F1 Lu2 Cs3 68.3(3) . 2_676
F1 Lu2 F1 180.0 2_676 .
F2 Lu2 Cs3 36.4(3) . .
F2 Lu2 Cs3 133.5(3) . 1_445
F2 Lu2 Cs3 46.5(3) . 2_786
F2 Lu2 Cs3 143.6(3) 2_676 .
F2 Lu2 Cs3 108.6(3) 2_676 2_776
F2 Lu2 Cs3 108.6(3) . 1_455
F2 Lu2 Cs3 133.5(3) 2_676 2_786
F2 Lu2 Cs3 71.4(3) . 2_776
F2 Lu2 Cs3 36.4(3) 2_676 2_676
F2 Lu2 Cs3 46.5(3) 2_676 1_445
F2 Lu2 Cs3 143.6(3) . 2_676
F2 Lu2 Cs3 71.4(3) 2_676 1_455
F2 Lu2 O6 88.9(4) . 2_676
F2 Lu2 O6 91.1(4) . .
F2 Lu2 O6 91.1(4) 2_676 2_676
F2 Lu2 O6 88.9(4) 2_676 .
F2 Lu2 F1 89.1(3) . 2_676
F2 Lu2 F1 89.1(3) 2_676 .
F2 Lu2 F1 90.9(3) 2_676 2_676
F2 Lu2 F1 90.9(3) . .
F2 Lu2 F2 180.0(7) . 2_676
Si2 Cs1 Si3 97.51(6) 2_467 2_567
Si2 Cs1 Si4 97.47(6) 2_467 2_577
Si3 Cs1 Si4 96.48(6) 2_567 2_577
O1 Cs1 Si2 106.29(13) 2_577 2_467
O1 Cs1 Si3 71.76(12) 2_577 2_567
O1 Cs1 Si4 25.49(11) 2_577 2_577
O3 Cs1 Si2 26.08(13) 2_467 2_467
O3 Cs1 Si3 105.45(15) 2_467 2_567
O3 Cs1 Si4 72.01(13) 2_467 2_577
O3 Cs1 O1 85.10(18) 2_467 2_577
O3 Cs1 O7 84.52(19) 2_467 2_567
O5 Cs1 Si2 24.51(14) 2_467 2_467
O5 Cs1 Si2 97.25(16) . 2_467
O5 Cs1 Si3 102.98(16) 2_467 2_567
O5 Cs1 Si3 165.15(16) . 2_567
O5 Cs1 Si4 119.89(15) 2_467 2_577
O5 Cs1 Si4 83.26(16) . 2_577
O5 Cs1 O1 105.54(19) . 2_577
O5 Cs1 O1 130.78(19) 2_467 2_577
O5 Cs1 O3 88.6(2) . 2_467
O5 Cs1 O3 48.11(19) 2_467 2_467
O5 Cs1 O5 89.8(2) . 2_467
O5 Cs1 O7 167.6(2) . 2_567
O5 Cs1 O7 77.9(2) 2_467 2_567
O5 Cs1 O8 116.5(2) 2_467 2_577
O5 Cs1 O8 138.5(2) 2_467 .
O5 Cs1 O8 81.4(2) . .
O5 Cs1 O8 59.4(2) . 2_577
O5 Cs1 O9 141.3(2) . 2_567
O5 Cs1 O9 58.47(19) 2_467 .
O5 Cs1 O9 82.4(2) . .
O7 Cs1 Si2 72.28(13) 2_567 2_467
O7 Cs1 Si3 25.74(13) 2_567 2_567
O7 Cs1 Si4 104.34(13) 2_567 2_577
O7 Cs1 O1 84.22(17) 2_567 2_577
O8 Cs1 Si2 162.79(15) . 2_467
O8 Cs1 Si2 100.45(18) 2_577 2_467
O8 Cs1 Si3 83.97(15) . 2_567
O8 Cs1 Si3 119.11(14) 2_577 2_567
O8 Cs1 Si4 23.86(14) 2_577 2_577
O8 Cs1 Si4 99.40(16) . 2_577
O8 Cs1 O1 90.50(19) . 2_577
O8 Cs1 O1 47.38(18) 2_577 2_577
O8 Cs1 O3 74.9(2) 2_577 2_467
O8 Cs1 O3 167.7(2) . 2_467
O8 Cs1 O7 106.52(19) . 2_567
O8 Cs1 O7 127.95(19) 2_577 2_567
O8 Cs1 O8 93.7(2) . 2_577
O8 Cs1 O9 80.1(2) . .
O8 Cs1 O9 141.8(2) 2_577 .
O9 Cs1 Si2 82.71(14) . 2_467
O9 Cs1 Si2 120.20(14) 2_567 2_467
O9 Cs1 Si3 23.98(14) 2_567 2_567
O9 Cs1 Si3 97.84(16) . 2_567
O9 Cs1 Si4 99.73(17) 2_567 2_577
O9 Cs1 Si4 165.53(16) . 2_577
O9 Cs1 O1 74.6(2) 2_567 2_577
O9 Cs1 O1 166.79(19) . 2_577
O9 Cs1 O3 105.9(2) . 2_467
O9 Cs1 O3 129.2(2) 2_567 2_467
O9 Cs1 O5 119.9(2) 2_567 2_467
O9 Cs1 O7 89.54(19) . 2_567
O9 Cs1 O7 48.01(18) 2_567 2_567
O9 Cs1 O8 117.0(2) 2_567 2_577
O9 Cs1 O8 60.0(2) 2_567 .
O9 Cs1 O9 92.6(2) 2_567 .
Cs3 Cs2 Si3 105.56(5) 2_776 1_665
Si1 Cs2 Cs3 164.10(4) 1_665 2_776
Si1 Cs2 Si2 46.14(6) 1_665 1_765
Si1 Cs2 Si3 83.62(6) 1_665 1_665
Si2 Cs2 Cs3 144.06(5) 1_765 2_776
Si2 Cs2 Si3 90.68(5) 1_765 1_665
O1 Cs2 Cs3 60.64(13) 1_655 2_776
O1 Cs2 Si1 135.21(13) 1_655 1_665
O1 Cs2 Si2 98.83(13) 1_655 1_765
O1 Cs2 Si3 67.57(11) 1_655 1_665
O2 Cs2 Cs3 56.01(16) 1_655 2_776
O2 Cs2 Si1 133.82(16) 1_655 1_665
O2 Cs2 Si2 88.53(16) 1_655 1_765
O2 Cs2 Si3 109.44(14) 1_655 1_665
O2 Cs2 O1 43.14(16) 1_655 1_655
O3 Cs2 Cs3 119.84(12) 1_765 2_776
O3 Cs2 Si1 69.82(13) 1_765 1_665
O3 Cs2 Si2 24.26(12) 1_765 1_765
O3 Cs2 Si3 100.34(14) 1_765 1_665
O3 Cs2 O1 82.07(18) 1_765 1_655
O3 Cs2 O2 64.36(19) 1_765 1_655
O4 Cs2 Cs3 84.19(14) 1_665 2_776
O4 Cs2 Si1 102.10(15) 1_665 1_665
O4 Cs2 Si2 113.80(14) 1_665 1_765
O4 Cs2 Si3 23.35(14) 1_665 1_665
O4 Cs2 O1 62.68(17) 1_665 1_655
O4 Cs2 O2 105.20(19) 1_665 1_655
O4 Cs2 O3 120.1(2) 1_665 1_765
O7 Cs2 Cs3 129.02(13) 1_665 2_776
O7 Cs2 Si1 60.99(13) 1_665 1_665
O7 Cs2 Si2 70.75(13) 1_665 1_765
O7 Cs2 Si3 23.46(13) 1_665 1_665
O7 Cs2 O1 83.61(17) 1_665 1_655
O7 Cs2 O2 119.5(2) 1_665 1_655
O7 Cs2 O3 86.10(18) 1_665 1_765
O7 Cs2 O4 45.80(18) 1_665 1_665
O10 Cs2 Cs3 163.12(15) 1_665 2_776
O10 Cs2 Si1 23.49(15) 1_665 1_665
O10 Cs2 Si2 22.72(14) 1_665 1_765
O10 Cs2 Si3 88.23(16) 1_665 1_665
O10 Cs2 O1 118.42(19) 1_665 1_655
O10 Cs2 O2 110.6(2) 1_665 1_655
O10 Cs2 O3 46.37(19) 1_665 1_765
O10 Cs2 O4 110.8(2) 1_665 1_665
O10 Cs2 O7 65.1(2) 1_665 1_665
F1 Cs2 Cs3 73.4(2) 1_655 2_776
F1 Cs2 Si1 95.4(2) 1_655 1_665
F1 Cs2 Si2 95.6(2) 1_655 1_765
F1 Cs2 Si3 170.3(2) 1_655 1_665
F1 Cs2 O1 118.5(2) 1_655 1_655
F1 Cs2 O2 78.2(3) 1_655 1_655
F1 Cs2 O3 88.3(3) 1_655 1_765
F1 Cs2 O4 150.4(3) 1_655 1_665
F1 Cs2 O7 156.2(3) 1_655 1_665
F1 Cs2 O10 94.7(3) 1_655 1_665
F1 Cs2 F2 85.9(2) 1_655 .
F2 Cs2 Cs3 73.9(2) . 2_776
F2 Cs2 Si1 94.5(2) . 1_665
F2 Cs2 Si2 140.7(2) . 1_765
F2 Cs2 Si3 84.6(2) . 1_665
F2 Cs2 O1 114.9(2) . 1_655
F2 Cs2 O2 129.8(3) . 1_655
F2 Cs2 O3 162.7(2) . 1_765
F2 Cs2 O4 69.2(3) . 1_665
F2 Cs2 O7 92.7(3) . 1_665
F2 Cs2 O10 117.9(3) . 1_665
Lu2 Cs3 Cs2 85.262(19) 1_665 .
Lu2 Cs3 Si1 117.81(5) 1_665 2_776
Lu2 Cs3 Si2 106.91(4) 1_665 2_676
Lu2 Cs3 Si4 113.68(4) 1_665 2_676
Cs2 Cs3 Lu2 175.48(3) 2_776 1_665
Cs2 Cs3 Cs2 99.19(2) 2_776 .
Cs2 Cs3 Si1 61.14(4) 2_776 2_776
Cs2 Cs3 Si2 69.25(4) 2_776 2_676
Cs2 Cs3 Si4 61.89(4) 2_776 2_676
Si1 Cs3 Cs2 114.21(5) 2_776 .
Si1 Cs3 Si2 41.91(5) 2_776 2_676
Si2 Cs3 Cs2 156.04(5) 2_676 .
Si4 Cs3 Cs2 151.51(5) 2_676 .
Si4 Cs3 Si1 76.85(5) 2_676 2_776
Si4 Cs3 Si2 40.88(5) 2_676 2_676
O2 Cs3 Lu2 123.13(13) 2_676 1_665
O2 Cs3 Cs2 128.96(13) 2_676 .
O2 Cs3 Cs2 53.22(13) 2_676 2_776
O2 Cs3 Si1 90.39(13) 2_676 2_776
O2 Cs3 Si2 61.57(13) 2_676 2_676
O2 Cs3 Si4 22.69(13) 2_676 2_676
O2 Cs3 O6 108.48(18) 2_676 2_776
O6 Cs3 Lu2 112.32(14) 2_776 1_665
O6 Cs3 Cs2 68.33(14) 2_776 2_776
O6 Cs3 Cs2 94.58(11) 2_776 .
O6 Cs3 Si1 20.56(11) 2_776 2_776
O6 Cs3 Si2 61.87(11) 2_776 2_676
O6 Cs3 Si4 97.14(12) 2_776 2_676
F1 Cs3 Lu2 31.97(17) 2_786 1_665
F1 Cs3 Lu2 96.5(2) 1_655 1_665
F1 Cs3 Cs2 41.84(18) 1_655 .
F1 Cs3 Cs2 93.4(2) 2_786 .
F1 Cs3 Cs2 87.4(2) 1_655 2_776
F1 Cs3 Cs2 147.45(18) 2_786 2_776
F1 Cs3 Si1 86.31(18) 2_786 2_776
F1 Cs3 Si1 73.33(18) 1_655 2_776
F1 Cs3 Si2 87.4(2) 2_786 2_676
F1 Cs3 Si2 114.95(18) 1_655 2_676
F1 Cs3 Si4 114.0(2) 2_786 2_676
F1 Cs3 Si4 144.95(18) 1_655 2_676
F1 Cs3 O2 134.0(3) 2_786 2_676
F1 Cs3 O2 140.1(2) 1_655 2_676
F1 Cs3 O6 80.9(2) 2_786 2_776
F1 Cs3 O6 53.1(2) 1_655 2_776
F1 Cs3 F1 82.2(3) 2_786 1_655
F1 Cs3 F2 62.36(19) 2_786 2_786
F1 Cs3 F2 120.9(3) 2_786 .
F2 Cs3 Lu2 95.2(2) . 1_665
F2 Cs3 Lu2 31.54(19) 2_786 1_665
F2 Cs3 Cs2 146.9(2) 2_786 2_776
F2 Cs3 Cs2 42.9(2) . .
F2 Cs3 Cs2 87.6(2) . 2_776
F2 Cs3 Cs2 89.4(2) 2_786 .
F2 Cs3 Si1 140.1(2) . 2_776
F2 Cs3 Si1 142.4(2) 2_786 2_776
F2 Cs3 Si2 149.9(2) . 2_676
F2 Cs3 Si2 111.9(2) 2_786 2_676
F2 Cs3 Si4 111.4(2) . 2_676
F2 Cs3 Si4 96.5(2) 2_786 2_676
F2 Cs3 O2 96.9(2) 2_786 2_676
F2 Cs3 O2 89.3(2) . 2_676
F2 Cs3 O6 127.9(2) . 2_776
F2 Cs3 O6 143.2(2) 2_786 2_776
F2 Cs3 F1 118.4(3) 2_786 1_655
F2 Cs3 F1 81.6(2) . 1_655
F2 Cs3 F2 77.1(3) 2_786 .
Cs2 Si1 Cs2 112.85(5) . 1_455
Cs2 Si1 Cs2 121.57(9) 1_445 .
Cs2 Si1 Cs2 120.96(9) 1_445 1_455
Cs2 Si1 Cs3 142.27(5) 1_455 2_776
Cs2 Si1 Cs3 55.51(5) . 2_776
Cs2 Si1 Cs3 68.05(5) 1_445 2_776
O2 Si1 Cs2 153.0(3) . .
O2 Si1 Cs2 84.9(3) . 1_445
O2 Si1 Cs2 47.2(3) . 1_455
O2 Si1 Cs3 151.4(3) . 2_776
O2 Si1 O4 107.5(4) . 1_665
O2 Si1 O10 106.8(4) . .
O4 Si1 Cs2 157.7(3) 1_665 1_445
O4 Si1 Cs2 79.9(3) 1_665 1_455
O4 Si1 Cs2 45.8(3) 1_665 .
O4 Si1 Cs3 101.1(3) 1_665 2_776
O6 Si1 Cs2 77.7(3) . 1_445
O6 Si1 Cs2 89.9(4) . 1_455
O6 Si1 Cs2 81.5(5) . .
O6 Si1 Cs3 54.5(5) . 2_776
O6 Si1 O2 112.4(6) . .
O6 Si1 O4 112.7(5) . 1_665
O6 Si1 O10 109.4(5) . .
O10 Si1 Cs2 153.3(3) . 1_455
O10 Si1 Cs2 50.0(3) . 1_445
O10 Si1 Cs2 88.9(3) . .
O10 Si1 Cs3 62.8(3) . 2_776
O10 Si1 O4 107.8(4) . 1_665
Cs1 Si2 Cs1 71.22(5) 2_467 .
Cs1 Si2 Cs1 124.36(7) 2_467 2_577
Cs1 Si2 Cs1 65.28(4) . 2_577
Cs1 Si2 Cs2 67.15(5) 2_467 1_345
Cs1 Si2 Cs2 131.86(7) . 1_345
Cs1 Si2 Cs3 132.94(7) . 2_676
Cs1 Si2 Cs3 130.87(7) 2_467 2_676
Cs1 Si2 Cs3 104.31(6) 2_577 2_676
Cs2 Si2 Cs1 162.48(7) 1_345 2_577
Cs2 Si2 Cs3 67.56(5) 1_345 2_676
O1 Si2 Cs1 153.7(3) . 2_467
O1 Si2 Cs1 47.2(3) . 2_577
O1 Si2 Cs1 84.2(3) . .
O1 Si2 Cs2 128.9(3) . 1_345
O1 Si2 Cs3 61.5(3) . 2_676
O1 Si2 O3 106.2(4) . .
O3 Si2 Cs1 62.5(3) . 2_467
O3 Si2 Cs1 138.5(3) . 2_577
O3 Si2 Cs1 83.1(3) . .
O3 Si2 Cs2 56.9(3) . 1_345
O3 Si2 Cs3 77.4(3) . 2_676
O5 Si2 Cs1 68.4(3) . 2_577
O5 Si2 Cs1 49.3(3) . .
O5 Si2 Cs1 57.1(3) . 2_467
O5 Si2 Cs2 118.0(3) . 1_345
O5 Si2 Cs3 171.4(3) . 2_676
O5 Si2 O1 113.0(5) . .
O5 Si2 O3 111.1(5) . .
O5 Si2 O10 115.3(5) . 1_455
O10 Si2 Cs1 114.4(3) 1_455 2_577
O10 Si2 Cs1 98.8(3) 1_455 2_467
O10 Si2 Cs1 164.4(3) 1_455 .
O10 Si2 Cs2 48.2(3) 1_455 1_345
O10 Si2 Cs3 62.7(3) 1_455 2_676
O10 Si2 O1 107.2(4) 1_455 .
O10 Si2 O3 103.2(4) 1_455 .
Cs1 Si3 Cs1 122.18(7) 2_567 2_467
Cs1 Si3 Cs1 64.87(4) . 2_467
Cs1 Si3 Cs1 69.23(5) 2_567 .
Cs1 Si3 Cs2 126.92(6) . 1_445
Cs1 Si3 Cs2 66.70(4) 2_567 1_445
Cs2 Si3 Cs1 168.19(7) 1_445 2_467
O3 Si3 Cs1 44.3(3) . 2_467
O3 Si3 Cs1 80.4(3) . .
O3 Si3 Cs1 148.7(3) . 2_567
O3 Si3 Cs2 132.6(3) . 1_445
O4 Si3 Cs1 168.2(3) . .
O4 Si3 Cs1 103.5(3) . 2_567
O4 Si3 Cs1 114.7(3) . 2_467
O4 Si3 Cs2 53.7(3) . 1_445
O4 Si3 O3 107.7(4) . .
O4 Si3 O7 102.9(4) . .
O7 Si3 Cs1 63.8(3) . 2_567
O7 Si3 Cs1 82.5(3) . .
O7 Si3 Cs1 137.1(3) . 2_467
O7 Si3 Cs2 52.2(3) . 1_445
O7 Si3 O3 106.0(4) . .
O9 Si3 Cs1 52.7(3) . 2_567
O9 Si3 Cs1 71.9(3) . 2_467
O9 Si3 Cs1 53.3(3) . .
O9 Si3 Cs2 113.7(3) . 1_445
O9 Si3 O3 113.6(5) . .
O9 Si3 O4 115.0(5) . .
O9 Si3 O7 110.9(4) . .
Cs1 Si4 Cs1 121.88(7) 2_577 2_567
Cs1 Si4 Cs1 64.01(5) . 2_567
Cs1 Si4 Cs1 69.23(5) 2_577 .
Cs1 Si4 Cs2 64.29(4) 2_577 1_455
Cs1 Si4 Cs2 127.53(7) . 1_455
Cs1 Si4 Cs3 116.63(7) 2_577 2_676
Cs1 Si4 Cs3 135.71(7) . 2_676
Cs2 Si4 Cs1 167.10(7) 1_455 2_567
Cs3 Si4 Cs1 120.68(6) 2_676 2_567
Cs3 Si4 Cs2 56.90(4) 2_676 1_455
O1 Si4 Cs1 81.6(3) . .
O1 Si4 Cs1 62.6(3) . 2_577
O1 Si4 Cs1 136.0(3) . 2_567
O1 Si4 Cs2 56.4(3) . 1_455
O1 Si4 Cs3 66.7(3) . 2_676
O1 Si4 O7 105.9(4) . .
O2 Si4 Cs1 102.0(3) . 2_577
O2 Si4 Cs1 167.9(3) . .
O2 Si4 Cs1 117.5(3) . 2_567
O2 Si4 Cs2 49.9(3) . 1_455
O2 Si4 Cs3 55.1(3) . 2_676
O2 Si4 O1 102.0(4) . .
O2 Si4 O7 107.2(4) . .
O7 Si4 Cs1 150.5(3) . 2_577
O7 Si4 Cs1 46.1(3) . 2_567
O7 Si4 Cs1 82.6(3) . .
O7 Si4 Cs2 134.6(3) . 1_455
O7 Si4 Cs3 77.7(3) . 2_676
O8 Si4 Cs1 56.2(3) . 2_577
O8 Si4 Cs1 52.0(4) . .
O8 Si4 Cs1 68.1(3) . 2_567
O8 Si4 Cs2 113.1(4) . 1_455
O8 Si4 Cs3 169.3(4) . 2_676
O8 Si4 O1 112.0(4) . .
O8 Si4 O2 116.5(5) . .
O8 Si4 O7 112.3(4) . .
Cs1 O1 Cs2 75.85(14) 2_577 1_455
Si2 O1 Cs1 112.0(3) . 2_577
Si2 O1 Cs2 127.0(3) . 1_455
Si2 O1 Si4 129.7(5) . .
Si4 O1 Cs1 91.9(3) . 2_577
Si4 O1 Cs2 100.9(3) . 1_455
Cs2 O2 Cs3 70.77(16) 1_455 2_676
Si1 O2 Cs2 112.1(3) . 1_455
Si1 O2 Cs3 110.9(4) . 2_676
Si1 O2 Si4 134.1(5) . .
Si4 O2 Cs2 108.2(3) . 1_455
Si4 O2 Cs3 102.2(3) . 2_676
Cs1 O3 Cs2 79.35(18) 2_467 1_345
Si2 O3 Cs1 91.4(3) . 2_467
Si2 O3 Cs2 98.9(3) . 1_345
Si3 O3 Cs1 115.6(4) . 2_467
Si3 O3 Cs2 125.8(4) . 1_345
Si3 O3 Si2 130.1(5) . .
Si1 O4 Cs2 113.3(4) 1_445 1_445
Si3 O4 Cs2 102.9(3) . 1_445
Si3 O4 Si1 139.6(5) . 1_445
Lu1 O5 Cs1 100.9(3) 1_466 2_467
Lu1 O5 Cs1 103.5(3) 1_466 .
Cs1 O5 Cs1 90.2(2) . 2_467
Si2 O5 Lu1 142.9(5) . 1_466
Si2 O5 Cs1 98.4(4) . 2_467
Si2 O5 Cs1 107.8(4) . .
Lu2 O6 Cs3 95.6(4) . 2_776
Si1 O6 Lu2 142.9(5) . .
Si1 O6 Cs3 104.9(5) . 2_776
Cs2 O7 Cs1 80.04(16) 1_445 2_567
Si3 O7 Cs1 90.5(3) . 2_567
Si3 O7 Cs2 104.3(3) . 1_445
Si3 O7 Si4 130.3(5) . .
Si4 O7 Cs1 113.3(3) . 2_567
Si4 O7 Cs2 121.9(3) . 1_445
Lu1 O8 Cs1 98.8(3) 1_566 2_577
Lu1 O8 Cs1 97.8(3) 1_566 .
Cs1 O8 Cs1 86.3(2) . 2_577
Si4 O8 Lu1 150.9(5) . 1_566
Si4 O8 Cs1 105.5(4) . .
Si4 O8 Cs1 99.9(4) . 2_577
Lu1 O9 Cs1 98.5(3) 1_456 .
Lu1 O9 Cs1 101.9(3) 1_456 2_567
Cs1 O9 Cs1 87.4(2) 2_567 .
Si3 O9 Lu1 146.9(5) . 1_456
Si3 O9 Cs1 103.9(4) . .
Si3 O9 Cs1 103.3(4) . 2_567
Si1 O10 Cs2 106.5(3) . 1_445
Si2 O10 Cs2 109.1(4) 1_655 1_445
Si2 O10 Si1 143.9(5) 1_655 .
Lu2 F1 Cs2 140.3(5) . 1_455
Lu2 F1 Cs3 113.3(4) . 1_455
Lu2 F1 Cs3 101.6(4) . 2_786
Cs2 F1 Cs3 93.2(3) 1_455 1_455
Cs2 F1 Cs3 103.5(3) 1_455 2_786
Cs3 F1 Cs3 97.8(3) 2_786 1_455
Lu2 F2 Cs2 134.0(4) . .
Lu2 F2 Cs3 118.6(5) . .
Lu2 F2 Cs3 102.0(4) . 2_786
Cs2 F2 Cs3 92.9(3) . .
Cs2 F2 Cs3 102.3(3) . 2_786
Cs3 F2 Cs3 102.9(3) 2_786 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 Cs1 4.1476(10) 2_666
Lu1 Cs1 4.1975(7) 2_556
Lu1 Cs1 4.1975(7) 1_654
Lu1 Cs1 4.1476(10) 1_544
Lu1 Cs1 4.1777(9) 1_644
Lu1 Cs1 4.1777(9) 2_566
Lu1 O5 2.202(8) 2_566
Lu1 O5 2.202(8) 1_644
Lu1 O8 2.218(8) 1_544
Lu1 O8 2.218(8) 2_666
Lu1 O9 2.211(7) 1_654
Lu1 O9 2.211(7) 2_556
Lu2 Cs3 4.4101(15) 2_776
Lu2 Cs3 4.4802(16) 2_676
Lu2 Cs3 4.4101(15) 1_455
Lu2 Cs3 4.0253(9) 2_786
Lu2 Cs3 4.0253(9) 1_445
Lu2 Cs3 4.4802(16) .
Lu2 O6 2.171(7) .
Lu2 O6 2.171(7) 2_676
Lu2 F1 2.176(9) .
Lu2 F1 2.176(9) 2_676
Lu2 F2 2.153(10) .
Lu2 F2 2.153(10) 2_676
Cs1 Si2 3.748(3) 2_467
Cs1 Si3 3.771(3) 2_567
Cs1 Si4 3.812(3) 2_577
Cs1 O1 3.387(8) 2_577
Cs1 O3 3.326(8) 2_467
Cs1 O5 3.074(9) .
Cs1 O5 3.180(8) 2_467
Cs1 O7 3.384(8) 2_567
Cs1 O8 3.217(9) 2_577
Cs1 O8 3.216(10) .
Cs1 O9 3.084(9) 2_567
Cs1 O9 3.256(9) .
Cs2 Cs3 3.9757(11) 2_776
Cs2 Si1 3.909(2) 1_665
Cs2 Si2 3.962(3) 1_765
Cs2 Si3 3.985(3) 1_665
Cs2 O1 3.553(7) 1_655
Cs2 O2 3.372(8) 1_655
Cs2 O3 3.358(8) 1_765
Cs2 O4 3.295(8) 1_665
Cs2 O7 3.251(7) 1_665
Cs2 O10 3.125(8) 1_665
Cs2 F1 2.897(10) 1_655
Cs2 F2 2.954(10) .
Cs3 Lu2 4.0253(9) 1_665
Cs3 Cs2 3.9757(11) 2_776
Cs3 Si1 4.311(4) 2_776
Cs3 Si2 4.316(3) 2_676
Cs3 Si4 4.159(3) 2_676
Cs3 O2 3.491(9) 2_676
Cs3 O6 3.633(13) 2_776
Cs3 F1 2.976(12) 2_786
Cs3 F1 3.071(11) 1_655
Cs3 F2 2.983(12) 2_786
Cs3 F2 3.031(11) .
Si1 Cs2 3.909(2) 1_445
Si1 Cs2 4.257(4) 1_455
Si1 Cs3 4.311(4) 2_776
Si1 O2 1.622(8) .
Si1 O4 1.644(8) 1_665
Si1 O6 1.567(7) .
Si1 O10 1.625(8) .
Si2 Cs1 4.277(3) 2_577
Si2 Cs1 3.748(3) 2_467
Si2 Cs2 3.962(3) 1_345
Si2 Cs3 4.316(3) 2_676
Si2 O1 1.633(7) .
Si2 O3 1.648(7) .
Si2 O5 1.572(8) .
Si2 O10 1.620(8) 1_455
Si3 Cs1 3.771(3) 2_567
Si3 Cs1 4.297(3) 2_467
Si3 Cs2 3.985(3) 1_445
Si3 O3 1.641(8) .
Si3 O4 1.621(8) .
Si3 O7 1.637(7) .
Si3 O9 1.575(8) .
Si4 Cs1 4.315(3) 2_567
Si4 Cs1 3.812(3) 2_577
Si4 Cs2 4.186(3) 1_455
Si4 Cs3 4.159(3) 2_676
Si4 O1 1.641(7) .
Si4 O2 1.641(8) .
Si4 O7 1.656(7) .
Si4 O8 1.565(8) .
O1 Cs1 3.387(7) 2_577
O1 Cs2 3.553(7) 1_455
O2 Cs2 3.372(8) 1_455
O2 Cs3 3.491(9) 2_676
O3 Cs1 3.326(8) 2_467
O3 Cs2 3.359(8) 1_345
O4 Cs2 3.295(8) 1_445
O4 Si1 1.644(8) 1_445
O5 Lu1 2.202(8) 1_466
O5 Cs1 3.180(8) 2_467
O6 Cs3 3.633(12) 2_776
O7 Cs1 3.384(8) 2_567
O7 Cs2 3.251(7) 1_445
O8 Lu1 2.218(8) 1_566
O8 Cs1 3.217(9) 2_577
O9 Lu1 2.211(7) 1_456
O9 Cs1 3.084(9) 2_567
O10 Cs2 3.125(8) 1_445
O10 Si2 1.619(8) 1_655
F1 Cs2 2.897(10) 1_455
F1 Cs3 3.071(11) 1_455
F1 Cs3 2.976(12) 2_786
F2 Cs3 2.983(12) 2_786
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.700(3)
2 0.300(3)
