#------------------------------------------------------------------------------
#$Date: 2017-10-04 18:16:01 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/65/4126549.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_4126549
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 Er F2 O10 Si4'
_chemical_formula_sum            'Cs3 Er F2 O10 Si4'
_chemical_formula_weight         876.35
_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                95.8460(10)
_cell_angle_beta                 90.0790(10)
_cell_angle_gamma                119.7450(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0670(2)
_cell_length_b                   7.1177(2)
_cell_length_c                   16.1206(5)
_cell_measurement_reflns_used    9484
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      36.3218
_cell_measurement_theta_min      3.3198
_cell_volume                     699.11(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      302
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            70586
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.353
_diffrn_reflns_theta_min         3.320
_exptl_absorpt_coefficient_mu    14.106
_exptl_absorpt_correction_T_max  0.4977
_exptl_absorpt_correction_T_min  0.3861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.7758.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.163
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.864
_refine_diff_density_min         -2.423
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00182(10)
_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   1.116
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0198
_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)+4.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6710
_reflns_number_total             6781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08559_si_008.cif
_cod_data_source_block           Cs3ErSi4O10F2
_cod_database_code               4126549
_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   0.677
_shelx_estimated_absorpt_t_min   0.363
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8941(8) 0.1059(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
Er1 Er -0.5000 1.0000 1.0000 0.00760(3) Uani 1 2 d S T P
Er2 Er 0.5000 1.0000 0.5000 0.01231(3) Uani 1 2 d S T P
Cs1 Cs -0.15537(3) 0.68408(3) 1.05140(2) 0.01778(4) Uani 1 1 d . . .
Cs2 Cs 1.12755(4) 1.26738(4) 0.68169(2) 0.02506(4) Uani 1 1 d . . .
Cs3 Cs 1.18378(6) 1.35563(5) 0.41743(2) 0.03781(6) Uani 1 1 d . . .
Si1 Si 0.45019(13) 0.90506(11) 0.71456(4) 0.00798(10) Uani 1 1 d . . .
Si2 Si -0.37480(12) 0.70752(12) 0.83419(5) 0.00758(11) Uani 1 1 d . . .
Si3 Si -0.29267(11) 0.33509(11) 0.82839(5) 0.00772(11) Uani 1 1 d . . .
Si4 Si 0.07773(12) 0.78912(12) 0.82664(5) 0.00810(11) Uani 1 1 d . . .
O1 O -0.1169(3) 0.8489(3) 0.81466(14) 0.0130(3) Uani 1 1 d . . .
O2 O 0.2199(4) 0.8814(4) 0.74574(15) 0.0154(4) Uani 1 1 d . . .
O3 O -0.4425(3) 0.4491(3) 0.81770(14) 0.0118(3) Uani 1 1 d . . .
O4 O -0.3554(4) 0.1492(3) 0.74956(14) 0.0152(4) Uani 1 1 d . . .
O5 O -0.4227(4) 0.7678(4) 0.92500(14) 0.0175(4) Uani 1 1 d . . .
O6 O 0.4428(5) 0.8515(4) 0.61753(13) 0.0224(5) Uani 1 1 d . . .
O7 O -0.0414(3) 0.5222(3) 0.81206(14) 0.0116(3) Uani 1 1 d . . .
O8 O 0.2051(4) 0.8879(4) 0.91434(15) 0.0189(4) Uani 1 1 d . . .
O9 O -0.3038(4) 0.2556(4) 0.91665(14) 0.0171(4) Uani 1 1 d . . .
O10 O 0.4857(4) 0.7303(4) 0.76045(15) 0.0154(4) Uani 1 1 d . . .
F1 F 0.3950(5) 1.2285(5) 0.55083(17) 0.0315(5) Uani 1 1 d . . .
F2 F 0.8383(4) 1.2360(5) 0.54342(17) 0.0314(5) 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'
Er Er -0.2586 4.9576 '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'
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 Er1 Cs1 180.0 1_455 2_577
Cs1 Er1 Cs1 116.020(5) 2_477 2_467
Cs1 Er1 Cs1 63.980(6) 2_477 1_565
Cs1 Er1 Cs1 64.027(5) 1_455 2_477
Cs1 Er1 Cs1 116.689(5) 1_455 1_565
Cs1 Er1 Cs1 180.0 2_467 1_565
Cs1 Er1 Cs1 116.689(5) 2_577 2_467
Cs1 Er1 Cs1 115.973(5) 1_455 .
Cs1 Er1 Cs1 63.980(5) . 2_467
Cs1 Er1 Cs1 64.027(5) 2_577 .
Cs1 Er1 Cs1 63.311(5) 2_577 1_565
Cs1 Er1 Cs1 180.0 2_477 .
Cs1 Er1 Cs1 116.020(5) . 1_565
Cs1 Er1 Cs1 63.311(5) 1_455 2_467
Cs1 Er1 Cs1 115.973(5) 2_577 2_477
O5 Er1 Cs1 134.30(6) . 2_477
O5 Er1 Cs1 47.93(7) 2_477 1_565
O5 Er1 Cs1 109.87(7) . 1_455
O5 Er1 Cs1 45.70(6) 2_477 2_477
O5 Er1 Cs1 70.13(7) . 2_577
O5 Er1 Cs1 45.70(6) . .
O5 Er1 Cs1 132.07(7) . 1_565
O5 Er1 Cs1 134.30(6) 2_477 .
O5 Er1 Cs1 70.13(7) 2_477 1_455
O5 Er1 Cs1 109.87(7) 2_477 2_577
O5 Er1 Cs1 132.07(7) 2_477 2_467
O5 Er1 Cs1 47.93(7) . 2_467
O5 Er1 O5 180.0 . 2_477
O5 Er1 O8 90.28(9) . 2_577
O5 Er1 O8 89.72(9) . 1_455
O5 Er1 O8 90.27(9) 2_477 1_455
O5 Er1 O8 89.73(9) 2_477 2_577
O5 Er1 O9 89.77(9) . 1_565
O5 Er1 O9 90.23(9) . 2_467
O5 Er1 O9 89.77(9) 2_477 2_467
O5 Er1 O9 90.23(9) 2_477 1_565
O8 Er1 Cs1 49.87(6) 2_577 .
O8 Er1 Cs1 50.67(7) 1_455 1_455
O8 Er1 Cs1 129.33(7) 1_455 2_577
O8 Er1 Cs1 49.87(7) 1_455 2_477
O8 Er1 Cs1 130.13(6) 2_577 2_477
O8 Er1 Cs1 110.81(7) 2_577 2_467
O8 Er1 Cs1 129.33(7) 2_577 1_455
O8 Er1 Cs1 69.19(7) 1_455 2_467
O8 Er1 Cs1 50.67(7) 2_577 2_577
O8 Er1 Cs1 69.19(7) 2_577 1_565
O8 Er1 Cs1 110.81(7) 1_455 1_565
O8 Er1 Cs1 130.13(7) 1_455 .
O8 Er1 O8 180.0 2_577 1_455
O8 Er1 O9 91.03(9) 2_577 1_565
O8 Er1 O9 91.03(9) 1_455 2_467
O8 Er1 O9 88.97(9) 2_577 2_467
O8 Er1 O9 88.97(9) 1_455 1_565
O9 Er1 Cs1 133.10(6) 2_467 2_577
O9 Er1 Cs1 108.24(6) 2_467 2_477
O9 Er1 Cs1 130.11(6) 1_565 2_467
O9 Er1 Cs1 46.90(6) 1_565 2_577
O9 Er1 Cs1 49.89(6) 1_565 1_565
O9 Er1 Cs1 133.10(6) 1_565 1_455
O9 Er1 Cs1 71.76(6) 1_565 2_477
O9 Er1 Cs1 108.24(6) 1_565 .
O9 Er1 Cs1 49.89(6) 2_467 2_467
O9 Er1 Cs1 130.11(6) 2_467 1_565
O9 Er1 Cs1 71.76(6) 2_467 .
O9 Er1 Cs1 46.90(6) 2_467 1_455
O9 Er1 O9 180.0 2_467 1_565
Cs3 Er2 Cs3 105.215(6) 2_776 2_676
Cs3 Er2 Cs3 74.784(6) 2_776 .
Cs3 Er2 Cs3 180.0 2_786 1_445
Cs3 Er2 Cs3 66.935(8) 2_786 .
Cs3 Er2 Cs3 65.484(8) 1_445 2_776
Cs3 Er2 Cs3 180.0 2_676 .
Cs3 Er2 Cs3 65.484(8) 2_786 1_455
Cs3 Er2 Cs3 74.785(6) 1_455 2_676
Cs3 Er2 Cs3 114.516(8) 1_445 1_455
Cs3 Er2 Cs3 113.065(8) 1_445 .
Cs3 Er2 Cs3 180.0 2_776 1_455
Cs3 Er2 Cs3 105.216(6) 1_455 .
Cs3 Er2 Cs3 113.065(8) 2_786 2_676
Cs3 Er2 Cs3 66.935(8) 1_445 2_676
Cs3 Er2 Cs3 114.516(8) 2_786 2_776
O6 Er2 Cs3 102.20(6) . 2_786
O6 Er2 Cs3 118.77(8) 2_676 2_676
O6 Er2 Cs3 54.94(8) 2_676 1_455
O6 Er2 Cs3 77.80(6) 2_676 2_786
O6 Er2 Cs3 61.23(8) 2_676 .
O6 Er2 Cs3 77.80(6) . 1_445
O6 Er2 Cs3 61.23(8) . 2_676
O6 Er2 Cs3 102.20(6) 2_676 1_445
O6 Er2 Cs3 118.77(8) . .
O6 Er2 Cs3 54.94(8) . 2_776
O6 Er2 Cs3 125.06(8) 2_676 2_776
O6 Er2 Cs3 125.06(8) . 1_455
O6 Er2 O6 180.00(5) . 2_676
F1 Er2 Cs3 68.96(8) . 2_676
F1 Er2 Cs3 140.27(7) . 2_776
F1 Er2 Cs3 39.73(7) 2_676 2_776
F1 Er2 Cs3 111.04(8) . .
F1 Er2 Cs3 45.85(8) . 2_786
F1 Er2 Cs3 134.15(8) . 1_445
F1 Er2 Cs3 134.15(8) 2_676 2_786
F1 Er2 Cs3 45.85(8) 2_676 1_445
F1 Er2 Cs3 39.73(7) . 1_455
F1 Er2 Cs3 68.96(8) 2_676 .
F1 Er2 Cs3 140.27(7) 2_676 1_455
F1 Er2 Cs3 111.04(8) 2_676 2_676
F1 Er2 O6 91.81(10) . .
F1 Er2 O6 91.82(10) 2_676 2_676
F1 Er2 O6 88.19(10) . 2_676
F1 Er2 O6 88.18(10) 2_676 .
F1 Er2 F1 180.0 . 2_676
F1 Er2 F2 90.45(10) 2_676 2_676
F1 Er2 F2 89.55(10) 2_676 .
F1 Er2 F2 89.55(10) . 2_676
F1 Er2 F2 90.45(10) . .
F2 Er2 Cs3 46.39(8) 2_676 1_445
F2 Er2 Cs3 133.61(8) 2_676 2_786
F2 Er2 Cs3 36.53(7) . .
F2 Er2 Cs3 46.39(8) . 2_786
F2 Er2 Cs3 143.47(7) 2_676 .
F2 Er2 Cs3 36.53(7) 2_676 2_676
F2 Er2 Cs3 133.61(8) . 1_445
F2 Er2 Cs3 143.47(7) . 2_676
F2 Er2 Cs3 71.24(8) . 2_776
F2 Er2 Cs3 108.76(8) . 1_455
F2 Er2 Cs3 108.76(8) 2_676 2_776
F2 Er2 Cs3 71.24(8) 2_676 1_455
F2 Er2 O6 90.95(10) . .
F2 Er2 O6 89.05(11) 2_676 .
F2 Er2 O6 89.05(11) . 2_676
F2 Er2 O6 90.95(10) 2_676 2_676
F2 Er2 F2 180.0 2_676 .
Si2 Cs1 Si3 97.411(16) 2_467 2_567
Si2 Cs1 Si4 97.393(16) 2_467 2_577
Si3 Cs1 Si4 96.110(16) 2_567 2_577
O1 Cs1 Si2 106.09(4) 2_577 2_467
O1 Cs1 Si3 71.45(4) 2_577 2_567
O1 Cs1 Si4 25.41(3) 2_577 2_577
O1 Cs1 O7 83.95(5) 2_577 2_567
O3 Cs1 Si2 26.02(4) 2_467 2_467
O3 Cs1 Si3 105.00(4) 2_467 2_567
O3 Cs1 Si4 71.94(4) 2_467 2_577
O3 Cs1 O1 84.82(5) 2_467 2_577
O3 Cs1 O7 83.95(5) 2_467 2_567
O5 Cs1 Si2 24.41(4) 2_467 2_467
O5 Cs1 Si2 97.34(5) . 2_467
O5 Cs1 Si3 103.32(5) 2_467 2_567
O5 Cs1 Si3 165.09(5) . 2_567
O5 Cs1 Si4 119.59(4) 2_467 2_577
O5 Cs1 Si4 84.10(4) . 2_577
O5 Cs1 O1 130.49(5) 2_467 2_577
O5 Cs1 O1 106.31(6) . 2_577
O5 Cs1 O3 89.28(6) . 2_467
O5 Cs1 O3 47.93(5) 2_467 2_467
O5 Cs1 O5 89.35(7) . 2_467
O5 Cs1 O7 78.04(6) 2_467 2_567
O5 Cs1 O7 167.19(6) . 2_567
O5 Cs1 O8 60.31(6) . 2_577
O5 Cs1 O8 138.26(6) 2_467 .
O5 Cs1 O8 80.75(6) . .
O5 Cs1 O8 116.16(6) 2_467 2_577
O5 Cs1 O9 59.05(6) 2_467 .
O5 Cs1 O9 81.18(6) . .
O5 Cs1 O9 141.37(6) . 2_567
O7 Cs1 Si2 72.02(4) 2_567 2_467
O7 Cs1 Si3 25.90(4) 2_567 2_567
O7 Cs1 Si4 103.98(4) 2_567 2_577
O8 Cs1 Si2 100.39(5) 2_577 2_467
O8 Cs1 Si2 162.48(4) . 2_467
O8 Cs1 Si3 118.73(4) 2_577 2_567
O8 Cs1 Si3 84.53(4) . 2_567
O8 Cs1 Si4 23.81(4) 2_577 2_577
O8 Cs1 Si4 99.72(5) . 2_577
O8 Cs1 O1 91.07(6) . 2_577
O8 Cs1 O1 47.30(5) 2_577 2_577
O8 Cs1 O3 74.92(6) 2_577 2_467
O8 Cs1 O3 167.72(6) . 2_467
O8 Cs1 O7 127.53(5) 2_577 2_567
O8 Cs1 O7 107.16(5) . 2_567
O8 Cs1 O8 93.80(6) 2_577 .
O8 Cs1 O9 141.49(6) 2_577 .
O8 Cs1 O9 79.32(6) . .
O9 Cs1 Si2 83.17(4) . 2_467
O9 Cs1 Si2 119.83(4) 2_567 2_467
O9 Cs1 Si3 98.47(4) . 2_567
O9 Cs1 Si3 23.88(4) 2_567 2_567
O9 Cs1 Si4 165.21(4) . 2_577
O9 Cs1 Si4 99.93(5) 2_567 2_577
O9 Cs1 O1 74.90(6) 2_567 2_577
O9 Cs1 O1 166.85(5) . 2_577
O9 Cs1 O3 106.36(6) . 2_467
O9 Cs1 O3 128.71(5) 2_567 2_467
O9 Cs1 O5 119.87(6) 2_567 2_467
O9 Cs1 O7 90.29(5) . 2_567
O9 Cs1 O7 47.93(5) 2_567 2_567
O9 Cs1 O8 117.22(6) 2_567 2_577
O9 Cs1 O8 60.65(6) 2_567 .
O9 Cs1 O9 92.47(6) 2_567 .
Si1 Cs2 Cs3 164.291(12) 1_665 2_776
Si1 Cs2 Si2 46.062(15) 1_665 1_765
Si1 Cs2 Si3 83.785(16) 1_665 1_665
Si2 Cs2 Cs3 143.834(14) 1_765 2_776
Si2 Cs2 Si3 90.808(16) 1_765 1_665
Si3 Cs2 Cs3 105.487(13) 1_665 2_776
O1 Cs2 Cs3 60.37(4) 1_655 2_776
O1 Cs2 Si1 135.31(4) 1_655 1_665
O1 Cs2 Si2 98.97(4) 1_655 1_765
O1 Cs2 Si3 67.53(3) 1_655 1_665
O2 Cs2 Cs3 55.87(4) 1_655 2_776
O2 Cs2 Si1 133.71(4) 1_655 1_665
O2 Cs2 Si2 88.47(4) 1_655 1_765
O2 Cs2 Si3 109.16(4) 1_655 1_665
O2 Cs2 O1 42.93(5) 1_655 1_655
O3 Cs2 Cs3 119.65(3) 1_765 2_776
O3 Cs2 Si1 69.64(4) 1_765 1_665
O3 Cs2 Si2 24.21(4) 1_765 1_765
O3 Cs2 Si3 100.61(4) 1_765 1_665
O3 Cs2 O1 82.39(5) 1_765 1_655
O3 Cs2 O2 64.38(5) 1_765 1_655
O4 Cs2 Cs3 83.83(4) 1_665 2_776
O4 Cs2 Si1 102.72(4) 1_665 1_665
O4 Cs2 Si2 113.94(4) 1_665 1_765
O4 Cs2 Si3 23.47(4) 1_665 1_665
O4 Cs2 O1 62.03(5) 1_665 1_655
O4 Cs2 O2 104.38(6) 1_665 1_655
O4 Cs2 O3 120.13(5) 1_665 1_765
O7 Cs2 Cs3 129.18(4) 1_665 2_776
O7 Cs2 Si1 60.83(4) 1_665 1_665
O7 Cs2 Si2 70.88(4) 1_665 1_765
O7 Cs2 Si3 23.69(4) 1_665 1_665
O7 Cs2 O1 84.01(5) 1_665 1_655
O7 Cs2 O2 119.63(6) 1_665 1_655
O7 Cs2 O3 86.46(5) 1_665 1_765
O7 Cs2 O4 46.18(5) 1_665 1_665
O10 Cs2 Cs3 163.25(4) 1_665 2_776
O10 Cs2 Si1 23.49(4) 1_665 1_665
O10 Cs2 Si2 22.59(4) 1_665 1_765
O10 Cs2 Si3 87.85(5) 1_665 1_665
O10 Cs2 O1 118.16(6) 1_665 1_655
O10 Cs2 O2 110.58(6) 1_665 1_655
O10 Cs2 O3 46.25(5) 1_665 1_765
O10 Cs2 O4 110.69(6) 1_665 1_665
O10 Cs2 O7 64.52(6) 1_665 1_665
F1 Cs2 Cs3 73.55(6) 1_655 2_776
F1 Cs2 Si1 95.09(6) 1_655 1_665
F1 Cs2 Si2 95.53(6) 1_655 1_765
F1 Cs2 Si3 170.04(6) 1_655 1_665
F1 Cs2 O1 118.77(6) 1_655 1_655
F1 Cs2 O2 78.75(7) 1_655 1_655
F1 Cs2 O3 88.20(7) 1_655 1_765
F1 Cs2 O4 150.32(7) 1_655 1_665
F1 Cs2 O7 155.66(7) 1_655 1_665
F1 Cs2 O10 95.06(8) 1_655 1_665
F1 Cs2 F2 85.19(7) 1_655 .
F2 Cs2 Cs3 73.89(6) . 2_776
F2 Cs2 Si1 94.73(6) . 1_665
F2 Cs2 Si2 140.77(6) . 1_765
F2 Cs2 Si3 85.04(6) . 1_665
F2 Cs2 O1 115.03(6) . 1_655
F2 Cs2 O2 129.68(7) . 1_655
F2 Cs2 O3 162.43(6) . 1_765
F2 Cs2 O4 69.98(7) . 1_665
F2 Cs2 O7 92.88(7) . 1_665
F2 Cs2 O10 118.18(7) . 1_665
Er2 Cs3 Er2 114.517(8) 1_665 1_655
Er2 Cs3 Cs2 84.846(6) 1_665 .
Er2 Cs3 Si1 117.782(13) 1_665 2_776
Er2 Cs3 Si4 113.703(13) 1_665 2_676
Cs2 Cs3 Er2 175.597(9) 2_776 1_665
Cs2 Cs3 Er2 68.218(7) 2_776 1_655
Cs2 Cs3 Er2 66.266(6) . 1_655
Cs2 Cs3 Cs2 99.507(7) 2_776 .
Cs2 Cs3 Si1 61.049(11) 2_776 2_776
Cs2 Cs3 Si4 62.017(12) 2_776 2_676
Si1 Cs3 Er2 48.354(10) 2_776 1_655
Si1 Cs3 Cs2 114.601(13) 2_776 .
Si4 Cs3 Er2 118.716(12) 2_676 1_655
Si4 Cs3 Cs2 151.878(14) 2_676 .
Si4 Cs3 Si1 76.554(15) 2_676 2_776
O2 Cs3 Er2 123.39(4) 2_676 1_665
O2 Cs3 Er2 120.21(4) 2_676 1_655
O2 Cs3 Cs2 129.35(4) 2_676 .
O2 Cs3 Cs2 53.13(4) 2_676 2_776
O2 Cs3 Si1 89.91(4) 2_676 2_776
O2 Cs3 Si4 22.64(4) 2_676 2_676
O2 Cs3 O6 108.04(5) 2_676 2_776
O6 Cs3 Er2 29.83(3) 2_776 1_655
O6 Cs3 Er2 112.11(4) 2_776 1_665
O6 Cs3 Cs2 68.36(4) 2_776 2_776
O6 Cs3 Cs2 95.10(3) 2_776 .
O6 Cs3 Si1 20.47(4) 2_776 2_776
O6 Cs3 Si4 96.79(4) 2_776 2_676
F1 Cs3 Er2 95.72(5) 1_655 1_665
F1 Cs3 Er2 31.92(5) 2_786 1_665
F1 Cs3 Er2 27.16(5) 1_655 1_655
F1 Cs3 Er2 89.91(5) 2_786 1_655
F1 Cs3 Cs2 41.91(5) 1_655 .
F1 Cs3 Cs2 147.43(5) 2_786 2_776
F1 Cs3 Cs2 92.75(5) 2_786 .
F1 Cs3 Cs2 88.02(5) 1_655 2_776
F1 Cs3 Si1 73.73(5) 1_655 2_776
F1 Cs3 Si1 86.40(5) 2_786 2_776
F1 Cs3 Si4 114.28(6) 2_786 2_676
F1 Cs3 Si4 145.43(5) 1_655 2_676
F1 Cs3 O2 134.35(7) 2_786 2_676
F1 Cs3 O2 140.63(7) 1_655 2_676
F1 Cs3 O6 80.64(6) 2_786 2_776
F1 Cs3 O6 53.57(6) 1_655 2_776
F1 Cs3 F1 81.18(8) 2_786 1_655
F1 Cs3 F2 119.96(8) 2_786 .
F1 Cs3 F2 62.86(6) 2_786 2_786
F2 Cs3 Er2 99.00(6) . 1_655
F2 Cs3 Er2 32.02(5) 2_786 1_665
F2 Cs3 Er2 94.66(6) . 1_665
F2 Cs3 Er2 142.84(5) 2_786 1_655
F2 Cs3 Cs2 146.60(5) 2_786 2_776
F2 Cs3 Cs2 88.99(5) 2_786 .
F2 Cs3 Cs2 42.24(5) . .
F2 Cs3 Cs2 88.19(6) . 2_776
F2 Cs3 Si1 140.30(6) . 2_776
F2 Cs3 Si1 142.67(5) 2_786 2_776
F2 Cs3 Si4 96.35(5) 2_786 2_676
F2 Cs3 Si4 112.36(5) . 2_676
F2 Cs3 O2 90.38(6) . 2_676
F2 Cs3 O2 96.84(6) 2_786 2_676
F2 Cs3 O6 128.11(7) . 2_776
F2 Cs3 O6 143.44(7) 2_786 2_776
F2 Cs3 F1 81.27(7) . 1_655
F2 Cs3 F1 118.02(7) 2_786 1_655
F2 Cs3 F2 76.56(8) 2_786 .
Cs2 Si1 Cs2 112.496(16) . 1_455
Cs2 Si1 Cs2 121.90(2) 1_445 .
Cs2 Si1 Cs2 120.77(2) 1_445 1_455
Cs2 Si1 Cs3 55.663(11) . 2_776
Cs2 Si1 Cs3 68.148(13) 1_445 2_776
Cs2 Si1 Cs3 141.912(17) 1_455 2_776
O2 Si1 Cs2 152.82(9) . .
O2 Si1 Cs2 47.06(8) . 1_455
O2 Si1 Cs2 84.82(9) . 1_445
O2 Si1 Cs3 151.32(9) . 2_776
O4 Si1 Cs2 80.02(9) 1_665 1_455
O4 Si1 Cs2 157.74(9) 1_665 1_445
O4 Si1 Cs2 45.65(8) 1_665 .
O4 Si1 Cs3 101.08(8) 1_665 2_776
O4 Si1 O2 107.60(12) 1_665 .
O6 Si1 Cs2 76.97(9) . 1_445
O6 Si1 Cs2 90.13(11) . 1_455
O6 Si1 Cs2 81.60(12) . .
O6 Si1 Cs3 54.05(12) . 2_776
O6 Si1 O2 112.01(15) . .
O6 Si1 O4 113.33(13) . 1_665
O6 Si1 O10 109.45(14) . .
O10 Si1 Cs2 152.27(9) . 1_455
O10 Si1 Cs2 90.27(9) . .
O10 Si1 Cs2 49.78(8) . 1_445
O10 Si1 Cs3 64.05(9) . 2_776
O10 Si1 O2 105.93(12) . .
O10 Si1 O4 108.20(13) . 1_665
Cs1 Si2 Cs1 124.316(19) 2_467 2_577
Cs1 Si2 Cs1 65.201(12) . 2_577
Cs1 Si2 Cs1 71.240(14) 2_467 .
Cs1 Si2 Cs2 132.18(2) . 1_345
Cs1 Si2 Cs2 67.294(13) 2_467 1_345
Cs2 Si2 Cs1 162.19(2) 1_345 2_577
O1 Si2 Cs1 47.32(8) . 2_577
O1 Si2 Cs1 84.94(8) . .
O1 Si2 Cs1 154.50(8) . 2_467
O1 Si2 Cs2 128.56(9) . 1_345
O1 Si2 O3 106.56(11) . .
O3 Si2 Cs1 84.03(8) . .
O3 Si2 Cs1 139.00(8) . 2_577
O3 Si2 Cs1 63.00(8) . 2_467
O3 Si2 Cs2 56.53(8) . 1_345
O5 Si2 Cs1 56.95(10) . 2_467
O5 Si2 Cs1 48.37(9) . .
O5 Si2 Cs1 68.33(10) . 2_577
O5 Si2 Cs2 118.34(10) . 1_345
O5 Si2 O1 113.05(13) . .
O5 Si2 O3 111.28(13) . .
O5 Si2 O10 115.01(13) . 1_455
O10 Si2 Cs1 163.16(9) 1_455 .
O10 Si2 Cs1 114.41(9) 1_455 2_577
O10 Si2 Cs1 97.95(9) 1_455 2_467
O10 Si2 Cs2 47.95(8) 1_455 1_345
O10 Si2 O1 107.27(12) 1_455 .
O10 Si2 O3 102.86(12) 1_455 .
Cs1 Si3 Cs1 68.909(13) 2_567 .
Cs1 Si3 Cs1 121.806(19) 2_567 2_467
Cs1 Si3 Cs1 64.792(12) . 2_467
Cs1 Si3 Cs2 66.864(12) 2_567 1_445
Cs1 Si3 Cs2 126.789(19) . 1_445
Cs2 Si3 Cs1 168.40(2) 1_445 2_467
O3 Si3 Cs1 44.64(8) . 2_467
O3 Si3 Cs1 148.88(8) . 2_567
O3 Si3 Cs1 80.87(8) . .
O3 Si3 Cs2 132.28(8) . 1_445
O3 Si3 O7 105.52(11) . .
O4 Si3 Cs1 167.03(9) . .
O4 Si3 Cs1 114.56(8) . 2_467
O4 Si3 Cs1 103.07(9) . 2_567
O4 Si3 Cs2 54.08(8) . 1_445
O4 Si3 O3 107.98(12) . .
O4 Si3 O7 103.31(11) . .
O7 Si3 Cs1 64.45(8) . 2_567
O7 Si3 Cs1 136.97(8) . 2_467
O7 Si3 Cs1 82.77(8) . .
O7 Si3 Cs2 52.15(7) . 1_445
O9 Si3 Cs1 71.20(9) . 2_467
O9 Si3 Cs1 52.00(9) . .
O9 Si3 Cs1 52.74(9) . 2_567
O9 Si3 Cs2 114.38(10) . 1_445
O9 Si3 O3 113.11(13) . .
O9 Si3 O4 115.07(13) . .
O9 Si3 O7 111.00(13) . .
Cs1 Si4 Cs1 68.985(13) 2_577 .
Cs1 Si4 Cs2 127.431(19) . 1_455
Cs1 Si4 Cs2 64.217(12) 2_577 1_455
Cs1 Si4 Cs3 136.21(2) . 2_676
Cs1 Si4 Cs3 116.833(19) 2_577 2_676
Cs3 Si4 Cs2 57.123(11) 2_676 1_455
O1 Si4 Cs1 81.90(8) . .
O1 Si4 Cs1 62.65(8) . 2_577
O1 Si4 Cs2 56.32(8) . 1_455
O1 Si4 Cs3 66.77(8) . 2_676
O2 Si4 Cs1 166.99(10) . .
O2 Si4 Cs1 101.38(9) . 2_577
O2 Si4 Cs2 49.63(8) . 1_455
O2 Si4 Cs3 55.46(9) . 2_676
O2 Si4 O1 101.77(12) . .
O2 Si4 O7 107.44(12) . .
O7 Si4 Cs1 83.15(8) . .
O7 Si4 Cs1 150.82(8) . 2_577
O7 Si4 Cs2 134.56(8) . 1_455
O7 Si4 Cs3 77.49(8) . 2_676
O7 Si4 O1 106.14(11) . .
O8 Si4 Cs1 56.09(10) . 2_577
O8 Si4 Cs1 51.65(10) . .
O8 Si4 Cs2 112.82(10) . 1_455
O8 Si4 Cs3 169.26(11) . 2_676
O8 Si4 O1 111.97(13) . .
O8 Si4 O2 115.95(14) . .
O8 Si4 O7 112.61(13) . .
Cs1 O1 Cs2 75.78(4) 2_577 1_455
Si2 O1 Cs1 111.98(10) . 2_577
Si2 O1 Cs2 128.00(10) . 1_455
Si2 O1 Si4 128.67(13) . .
Si4 O1 Cs1 91.94(9) . 2_577
Si4 O1 Cs2 101.05(9) . 1_455
Cs2 O2 Cs3 71.00(4) 1_455 2_676
Si1 O2 Cs2 112.16(10) . 1_455
Si1 O2 Cs3 110.93(11) . 2_676
Si4 O2 Cs2 108.75(10) . 1_455
Si4 O2 Cs3 101.91(10) . 2_676
Si4 O2 Si1 133.76(15) . .
Cs1 O3 Cs2 79.46(4) 2_467 1_345
Si2 O3 Cs1 90.98(8) . 2_467
Si2 O3 Cs2 99.26(9) . 1_345
Si3 O3 Cs1 115.19(10) . 2_467
Si3 O3 Cs2 126.21(10) . 1_345
Si3 O3 Si2 129.70(13) . .
Si1 O4 Cs2 113.70(10) 1_445 1_445
Si3 O4 Cs2 102.46(9) . 1_445
Si3 O4 Si1 140.38(15) . 1_445
Er1 O5 Cs1 102.94(8) . .
Er1 O5 Cs1 100.68(8) . 2_467
Cs1 O5 Cs1 90.65(6) . 2_467
Si2 O5 Er1 142.05(14) . .
Si2 O5 Cs1 109.19(11) . .
Si2 O5 Cs1 98.64(11) . 2_467
Er2 O6 Cs3 95.23(9) . 2_776
Si1 O6 Er2 142.50(15) . .
Si1 O6 Cs3 105.48(13) . 2_776
Cs2 O7 Cs1 80.03(5) 1_445 2_567
Si3 O7 Cs1 89.65(8) . 2_567
Si3 O7 Cs2 104.16(9) . 1_445
Si4 O7 Cs1 113.07(10) . 2_567
Si4 O7 Cs2 122.37(10) . 1_445
Si4 O7 Si3 130.33(13) . .
Er1 O8 Cs1 98.15(8) 1_655 2_577
Er1 O8 Cs1 97.01(8) 1_655 .
Cs1 O8 Cs1 86.20(6) 2_577 .
Si4 O8 Er1 151.40(15) . 1_655
Si4 O8 Cs1 100.10(11) . 2_577
Si4 O8 Cs1 105.98(11) . .
Er1 O9 Cs1 101.07(8) 1_545 2_567
Er1 O9 Cs1 98.28(8) 1_545 .
Cs1 O9 Cs1 87.53(6) 2_567 .
Si3 O9 Er1 146.26(15) . 1_545
Si3 O9 Cs1 103.38(11) . 2_567
Si3 O9 Cs1 105.62(11) . .
Si1 O10 Cs2 106.73(10) . 1_445
Si2 O10 Cs2 109.46(10) 1_655 1_445
Si2 O10 Si1 143.66(15) 1_655 .
Er2 F1 Cs2 139.27(12) . 1_455
Er2 F1 Cs3 113.11(10) . 1_455
Er2 F1 Cs3 102.23(10) . 2_786
Cs2 F1 Cs3 93.50(7) 1_455 1_455
Cs2 F1 Cs3 103.46(8) 1_455 2_786
Cs3 F1 Cs3 98.82(8) 2_786 1_455
Er2 F2 Cs2 133.71(12) . .
Er2 F2 Cs3 117.88(11) . .
Er2 F2 Cs3 101.59(10) . 2_786
Cs2 F2 Cs3 94.07(7) . .
Cs2 F2 Cs3 102.28(8) . 2_786
Cs3 F2 Cs3 103.44(8) 2_786 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Cs1 4.1533(2) 1_455
Er1 Cs1 4.2109(2) 2_467
Er1 Cs1 4.1812(2) .
Er1 Cs1 4.1533(2) 2_577
Er1 Cs1 4.1812(2) 2_477
Er1 Cs1 4.2109(2) 1_565
Er1 O5 2.232(2) .
Er1 O5 2.232(2) 2_477
Er1 O8 2.237(2) 1_455
Er1 O8 2.237(2) 2_577
Er1 O9 2.245(2) 1_565
Er1 O9 2.245(2) 2_467
Er2 Cs3 4.4829(4) 2_676
Er2 Cs3 4.4119(4) 2_776
Er2 Cs3 4.0471(3) 1_445
Er2 Cs3 4.4829(4) .
Er2 Cs3 4.4119(4) 1_455
Er2 Cs3 4.0471(3) 2_786
Er2 O6 2.204(2) .
Er2 O6 2.204(2) 2_676
Er2 F1 2.190(2) .
Er2 F1 2.190(2) 2_676
Er2 F2 2.191(2) .
Er2 F2 2.191(2) 2_676
Cs1 Si2 3.7518(8) 2_467
Cs1 Si3 3.7770(7) 2_567
Cs1 Si4 3.8314(8) 2_577
Cs1 O1 3.405(2) 2_577
Cs1 O3 3.343(2) 2_467
Cs1 O5 3.181(3) 2_467
Cs1 O5 3.071(2) .
Cs1 O7 3.408(2) 2_567
Cs1 O8 3.230(3) 2_577
Cs1 O8 3.237(3) .
Cs1 O9 3.254(3) .
Cs1 O9 3.090(2) 2_567
Cs2 Cs3 3.9905(4) 2_776
Cs2 Si1 3.9138(7) 1_665
Cs2 Si2 3.9624(8) 1_765
Cs2 Si3 3.9814(7) 1_665
Cs2 O1 3.558(2) 1_655
Cs2 O2 3.376(2) 1_655
Cs2 O3 3.349(2) 1_765
Cs2 O4 3.302(2) 1_665
Cs2 O7 3.242(2) 1_665
Cs2 O10 3.121(2) 1_665
Cs2 F1 2.917(2) 1_655
Cs2 F2 2.938(3) .
Cs3 Er2 4.4118(4) 1_655
Cs3 Er2 4.0471(3) 1_665
Cs3 Cs2 3.9904(4) 2_776
Cs3 Si1 4.3168(9) 2_776
Cs3 Si4 4.1500(8) 2_676
Cs3 O2 3.494(2) 2_676
Cs3 O6 3.626(3) 2_776
Cs3 F1 2.971(3) 2_786
Cs3 F1 3.066(3) 1_655
Cs3 F2 2.991(3) 2_786
Cs3 F2 3.019(3) .
Si1 Cs2 4.2709(8) 1_455
Si1 Cs2 3.9138(7) 1_445
Si1 Cs3 4.3168(9) 2_776
Si1 O2 1.636(2) .
Si1 O4 1.629(2) 1_665
Si1 O6 1.566(2) .
Si1 O10 1.629(2) .
Si2 Cs1 3.7518(8) 2_467
Si2 Cs1 4.2949(8) 2_577
Si2 Cs2 3.9625(8) 1_345
Si2 O1 1.637(2) .
Si2 O3 1.646(2) .
Si2 O5 1.568(2) .
Si2 O10 1.614(2) 1_455
Si3 Cs1 3.7770(7) 2_567
Si3 Cs1 4.3054(7) 2_467
Si3 Cs2 3.9814(7) 1_445
Si3 O3 1.640(2) .
Si3 O4 1.624(2) .
Si3 O7 1.650(2) .
Si3 O9 1.572(2) .
Si4 Cs1 3.8314(8) 2_577
Si4 Cs2 4.1960(8) 1_455
Si4 Cs3 4.1500(8) 2_676
Si4 O1 1.645(2) .
Si4 O2 1.633(2) .
Si4 O7 1.641(2) .
Si4 O8 1.571(2) .
O1 Cs1 3.405(2) 2_577
O1 Cs2 3.558(2) 1_455
O2 Cs2 3.376(2) 1_455
O2 Cs3 3.493(2) 2_676
O3 Cs1 3.343(2) 2_467
O3 Cs2 3.349(2) 1_345
O4 Cs2 3.302(2) 1_445
O4 Si1 1.629(2) 1_445
O5 Cs1 3.181(3) 2_467
O6 Cs3 3.626(3) 2_776
O7 Cs1 3.408(2) 2_567
O7 Cs2 3.242(2) 1_445
O8 Er1 2.237(2) 1_655
O8 Cs1 3.230(3) 2_577
O9 Er1 2.245(2) 1_545
O9 Cs1 3.090(2) 2_567
O10 Cs2 3.121(2) 1_445
O10 Si2 1.614(2) 1_655
F1 Cs2 2.917(2) 1_455
F1 Cs3 3.066(3) 1_455
F1 Cs3 2.971(3) 2_786
F2 Cs3 2.991(3) 2_786
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8941(8)
2 0.1059(8)
