#------------------------------------------------------------------------------
#$Date: 2017-10-04 18:15:42 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/65/4126548.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_4126548
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 Ho O10 Si4'
_chemical_formula_sum            'Cs3 F2 Ho O10 Si4'
_chemical_formula_weight         874.02
_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             2017-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                95.8130(10)
_cell_angle_beta                 90.0410(10)
_cell_angle_gamma                119.7600(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0761(2)
_cell_length_b                   7.1256(2)
_cell_length_c                   16.1502(5)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      3.32
_cell_volume                     702.06(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      302.37
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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            65570
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         36.332
_diffrn_reflns_theta_min         2.540
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.705
_exptl_absorpt_correction_T_max  0.4977
_exptl_absorpt_correction_T_min  0.3780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0957 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.7595.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.135
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.053
_refine_diff_density_min         -3.435
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       0.00108(9)
_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   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         6809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0303
_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)+13.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6685
_reflns_number_total             6809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08559_si_007.cif
_cod_data_source_block           Cs3HoSi4O10F2
_cod_database_code               4126548
_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   0.771
_shelx_estimated_absorpt_t_min   0.494
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7344(14) 0.2656(14)
2. Others
 Fixed X: Ho1(0.5)
 Fixed Y: Ho1(0)
 Fixed Z: Ho1(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
Ho1 Ho 0.5000 0.0000 0.0000 0.00809(5) Uani 1 2 d S T P
Ho2 Ho 0.5000 1.0000 0.5000 0.01330(5) Uani 1 2 d S T P
Cs1 Cs -0.15510(8) 0.68408(5) 1.05162(2) 0.01846(6) Uani 1 1 d . . .
Cs2 Cs 1.12786(9) 1.26855(7) 0.68169(2) 0.02639(8) Uani 1 1 d . . .
Cs3 Cs 1.18379(14) 1.35493(8) 0.41704(3) 0.03949(11) Uani 1 1 d . . .
Si1 Si 0.4499(3) 0.90533(18) 0.71495(7) 0.00846(17) Uani 1 1 d . . .
Si2 Si -0.3742(2) 0.7079(2) 0.83398(9) 0.0076(2) Uani 1 1 d . . .
Si3 Si -0.2922(2) 0.3360(2) 0.82815(9) 0.0077(2) Uani 1 1 d . . .
Si4 Si 0.0775(2) 0.7895(2) 0.82650(9) 0.0080(2) Uani 1 1 d . . .
O1 O -0.1175(6) 0.8486(6) 0.8146(3) 0.0127(6) Uani 1 1 d . . .
O2 O 0.2205(7) 0.8832(7) 0.7459(3) 0.0154(7) Uani 1 1 d . . .
O3 O -0.4424(6) 0.4500(6) 0.8172(3) 0.0122(6) Uani 1 1 d . . .
O4 O -0.3554(7) 0.1500(6) 0.7495(3) 0.0160(7) Uani 1 1 d . . .
O5 O -0.4221(8) 0.7671(8) 0.9249(3) 0.0190(8) Uani 1 1 d . . .
O6 O 0.4422(11) 0.8527(7) 0.6180(2) 0.0237(9) Uani 1 1 d . . .
O7 O -0.0419(6) 0.5230(6) 0.8116(3) 0.0116(6) Uani 1 1 d . . .
O8 O 0.2038(7) 0.8869(8) 0.9143(3) 0.0195(8) Uani 1 1 d . . .
O9 O -0.3019(7) 0.2576(7) 0.9163(3) 0.0177(7) Uani 1 1 d . . .
O10 O 0.4864(7) 0.7323(7) 0.7614(3) 0.0160(7) Uani 1 1 d . . .
F1 F 0.3947(11) 1.2294(10) 0.5513(4) 0.0346(12) Uani 1 1 d . . .
F2 F 0.8392(8) 1.2362(9) 0.5427(4) 0.0322(11) 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'
Ho Ho -0.2175 4.6783 '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 Ho1 Cs1 180.0 2_666 1_544
Cs1 Ho1 Cs1 115.932(10) 2_566 2_556
Cs1 Ho1 Cs1 64.068(10) 2_566 1_654
Cs1 Ho1 Cs1 115.959(8) 2_666 2_566
Cs1 Ho1 Cs1 63.320(10) 2_666 1_654
Cs1 Ho1 Cs1 64.041(8) 1_544 2_566
Cs1 Ho1 Cs1 63.320(10) 1_544 2_556
Cs1 Ho1 Cs1 64.041(8) 2_666 1_644
Cs1 Ho1 Cs1 64.068(10) 1_644 2_556
Cs1 Ho1 Cs1 180.000(14) 2_556 1_654
Cs1 Ho1 Cs1 116.680(10) 1_544 1_654
Cs1 Ho1 Cs1 180.0 2_566 1_644
Cs1 Ho1 Cs1 115.932(10) 1_644 1_654
Cs1 Ho1 Cs1 116.680(10) 2_666 2_556
Cs1 Ho1 Cs1 115.959(8) 1_544 1_644
O5 Ho1 Cs1 134.30(12) 1_644 2_566
O5 Ho1 Cs1 109.90(13) 2_566 2_666
O5 Ho1 Cs1 45.70(12) 1_644 1_644
O5 Ho1 Cs1 70.10(13) 1_644 2_666
O5 Ho1 Cs1 47.91(13) 1_644 2_556
O5 Ho1 Cs1 70.10(13) 2_566 1_544
O5 Ho1 Cs1 109.90(13) 1_644 1_544
O5 Ho1 Cs1 134.30(12) 2_566 1_644
O5 Ho1 Cs1 45.70(12) 2_566 2_566
O5 Ho1 Cs1 47.91(13) 2_566 1_654
O5 Ho1 Cs1 132.09(12) 1_644 1_654
O5 Ho1 Cs1 132.09(13) 2_566 2_556
O5 Ho1 O5 180.0(3) 2_566 1_644
O5 Ho1 O8 90.25(17) 2_566 1_544
O5 Ho1 O8 89.75(17) 1_644 1_544
O5 Ho1 O8 89.75(17) 2_566 2_666
O5 Ho1 O8 90.25(17) 1_644 2_666
O5 Ho1 O9 89.82(17) 2_566 2_556
O5 Ho1 O9 90.18(17) 1_644 2_556
O5 Ho1 O9 90.18(17) 2_566 1_654
O5 Ho1 O9 89.82(17) 1_644 1_654
O8 Ho1 Cs1 129.40(13) 2_666 1_544
O8 Ho1 Cs1 130.09(12) 2_666 2_566
O8 Ho1 Cs1 111.00(12) 1_544 1_654
O8 Ho1 Cs1 49.91(12) 1_544 2_566
O8 Ho1 Cs1 69.00(12) 2_666 1_654
O8 Ho1 Cs1 49.91(12) 2_666 1_644
O8 Ho1 Cs1 130.09(12) 1_544 1_644
O8 Ho1 Cs1 50.60(13) 2_666 2_666
O8 Ho1 Cs1 129.40(13) 1_544 2_666
O8 Ho1 Cs1 50.60(13) 1_544 1_544
O8 Ho1 Cs1 69.00(12) 1_544 2_556
O8 Ho1 Cs1 111.00(12) 2_666 2_556
O8 Ho1 O8 180.00(19) 2_666 1_544
O8 Ho1 O9 90.79(17) 2_666 1_654
O8 Ho1 O9 89.21(17) 2_666 2_556
O8 Ho1 O9 90.79(17) 1_544 2_556
O8 Ho1 O9 89.21(17) 1_544 1_654
O9 Ho1 Cs1 133.21(12) 2_556 2_666
O9 Ho1 Cs1 133.21(12) 1_654 1_544
O9 Ho1 Cs1 71.80(12) 2_556 1_644
O9 Ho1 Cs1 130.11(12) 1_654 2_556
O9 Ho1 Cs1 49.89(12) 1_654 1_654
O9 Ho1 Cs1 71.80(12) 1_654 2_566
O9 Ho1 Cs1 108.20(12) 2_556 2_566
O9 Ho1 Cs1 46.79(12) 2_556 1_544
O9 Ho1 Cs1 46.79(12) 1_654 2_666
O9 Ho1 Cs1 49.89(12) 2_556 2_556
O9 Ho1 Cs1 108.20(12) 1_654 1_644
O9 Ho1 Cs1 130.11(12) 2_556 1_654
O9 Ho1 O9 180.0(3) 2_556 1_654
Cs3 Ho2 Cs3 112.892(18) 1_445 .
Cs3 Ho2 Cs3 180.0 . 2_676
Cs3 Ho2 Cs3 180.0 2_786 1_445
Cs3 Ho2 Cs3 105.243(11) 1_455 .
Cs3 Ho2 Cs3 114.407(17) 2_786 2_776
Cs3 Ho2 Cs3 74.757(11) 1_455 2_676
Cs3 Ho2 Cs3 67.108(18) 1_445 2_676
Cs3 Ho2 Cs3 74.757(11) 2_776 .
Cs3 Ho2 Cs3 65.593(17) 2_786 1_455
Cs3 Ho2 Cs3 112.892(18) 2_786 2_676
Cs3 Ho2 Cs3 114.407(17) 1_445 1_455
Cs3 Ho2 Cs3 105.243(11) 2_776 2_676
Cs3 Ho2 Cs3 65.593(17) 1_445 2_776
Cs3 Ho2 Cs3 67.108(18) 2_786 .
Cs3 Ho2 Cs3 180.0 2_776 1_455
O6 Ho2 Cs3 55.17(18) . 2_776
O6 Ho2 Cs3 124.83(18) 2_676 2_776
O6 Ho2 Cs3 78.20(11) . 1_445
O6 Ho2 Cs3 101.80(11) . 2_786
O6 Ho2 Cs3 118.89(18) . .
O6 Ho2 Cs3 101.80(11) 2_676 1_445
O6 Ho2 Cs3 78.20(11) 2_676 2_786
O6 Ho2 Cs3 55.17(18) 2_676 1_455
O6 Ho2 Cs3 61.11(18) 2_676 .
O6 Ho2 Cs3 118.89(18) 2_676 2_676
O6 Ho2 Cs3 61.11(18) . 2_676
O6 Ho2 Cs3 124.83(18) . 1_455
O6 Ho2 O6 180.0 2_676 .
F1 Ho2 Cs3 134.22(18) 2_676 2_786
F1 Ho2 Cs3 140.04(16) . 2_776
F1 Ho2 Cs3 39.96(16) 2_676 2_776
F1 Ho2 Cs3 111.14(18) 2_676 2_676
F1 Ho2 Cs3 39.96(16) . 1_455
F1 Ho2 Cs3 45.78(18) . 2_786
F1 Ho2 Cs3 140.04(16) 2_676 1_455
F1 Ho2 Cs3 68.85(18) . 2_676
F1 Ho2 Cs3 45.78(18) 2_676 1_445
F1 Ho2 Cs3 134.22(18) . 1_445
F1 Ho2 Cs3 68.86(18) 2_676 .
F1 Ho2 Cs3 111.14(18) . .
F1 Ho2 O6 88.7(2) . 2_676
F1 Ho2 O6 91.3(2) 2_676 2_676
F1 Ho2 O6 88.7(2) 2_676 .
F1 Ho2 O6 91.3(2) . .
F1 Ho2 F1 180.0 . 2_676
F2 Ho2 Cs3 143.70(16) . 2_676
F2 Ho2 Cs3 108.80(16) . 1_455
F2 Ho2 Cs3 46.50(17) . 2_786
F2 Ho2 Cs3 36.30(16) 2_676 2_676
F2 Ho2 Cs3 108.80(16) 2_676 2_776
F2 Ho2 Cs3 133.50(17) . 1_445
F2 Ho2 Cs3 143.70(16) 2_676 .
F2 Ho2 Cs3 46.50(17) 2_676 1_445
F2 Ho2 Cs3 71.20(16) 2_676 1_455
F2 Ho2 Cs3 36.30(16) . .
F2 Ho2 Cs3 71.20(16) . 2_776
F2 Ho2 Cs3 133.50(17) 2_676 2_786
F2 Ho2 O6 91.2(2) . .
F2 Ho2 O6 88.8(2) . 2_676
F2 Ho2 O6 91.2(2) 2_676 2_676
F2 Ho2 O6 88.8(2) 2_676 .
F2 Ho2 F1 89.44(19) 2_676 .
F2 Ho2 F1 90.56(19) . .
F2 Ho2 F1 90.56(19) 2_676 2_676
F2 Ho2 F1 89.44(19) . 2_676
F2 Ho2 F2 180.0 . 2_676
Si2 Cs1 Si3 97.38(3) 2_467 2_567
Si2 Cs1 Si4 97.37(3) 2_467 2_577
Si3 Cs1 Si4 96.12(3) 2_567 2_577
O1 Cs1 Si2 106.14(7) 2_577 2_467
O1 Cs1 Si3 71.49(6) 2_577 2_567
O1 Cs1 Si4 25.41(6) 2_577 2_577
O1 Cs1 O7 83.96(9) 2_577 2_567
O3 Cs1 Si2 25.93(7) 2_467 2_467
O3 Cs1 Si3 104.84(8) 2_467 2_567
O3 Cs1 Si4 71.98(7) 2_467 2_577
O3 Cs1 O1 84.88(9) 2_467 2_577
O3 Cs1 O7 83.85(10) 2_467 2_567
O5 Cs1 Si2 24.39(8) 2_467 2_467
O5 Cs1 Si2 97.32(10) . 2_467
O5 Cs1 Si3 165.11(9) . 2_567
O5 Cs1 Si3 103.42(9) 2_467 2_567
O5 Cs1 Si4 119.49(8) 2_467 2_577
O5 Cs1 Si4 84.29(8) . 2_577
O5 Cs1 O1 130.53(10) 2_467 2_577
O5 Cs1 O1 106.46(11) . 2_577
O5 Cs1 O3 47.81(10) 2_467 2_467
O5 Cs1 O3 89.47(11) . 2_467
O5 Cs1 O5 89.14(13) . 2_467
O5 Cs1 O7 167.13(11) . 2_567
O5 Cs1 O7 78.22(11) 2_467 2_567
O5 Cs1 O8 80.53(12) . .
O5 Cs1 O8 116.13(12) 2_467 2_577
O5 Cs1 O8 138.12(11) 2_467 .
O5 Cs1 O8 60.49(11) . 2_577
O5 Cs1 O9 80.87(11) . .
O5 Cs1 O9 141.48(12) . 2_567
O5 Cs1 O9 59.38(11) 2_467 .
O7 Cs1 Si2 72.07(7) 2_567 2_467
O7 Cs1 Si3 25.81(7) 2_567 2_567
O7 Cs1 Si4 103.95(7) 2_567 2_577
O8 Cs1 Si2 162.34(8) . 2_467
O8 Cs1 Si2 100.48(9) 2_577 2_467
O8 Cs1 Si3 118.72(8) 2_577 2_567
O8 Cs1 Si3 84.75(8) . 2_567
O8 Cs1 Si4 23.83(8) 2_577 2_577
O8 Cs1 Si4 99.84(9) . 2_577
O8 Cs1 O1 47.25(10) 2_577 2_577
O8 Cs1 O1 91.20(10) . 2_577
O8 Cs1 O3 167.78(11) . 2_467
O8 Cs1 O3 75.12(11) 2_577 2_467
O8 Cs1 O7 127.54(10) 2_577 2_567
O8 Cs1 O7 107.28(10) . 2_567
O8 Cs1 O8 93.72(12) . 2_577
O8 Cs1 O9 141.36(11) 2_577 .
O8 Cs1 O9 78.88(11) . .
O9 Cs1 Si2 83.46(8) . 2_467
O9 Cs1 Si2 119.66(8) 2_567 2_467
O9 Cs1 Si3 98.51(8) . 2_567
O9 Cs1 Si3 23.78(8) 2_567 2_567
O9 Cs1 Si4 165.12(8) . 2_577
O9 Cs1 Si4 100.06(9) 2_567 2_577
O9 Cs1 O1 166.68(10) . 2_577
O9 Cs1 O1 75.00(11) 2_567 2_577
O9 Cs1 O3 128.47(10) 2_567 2_467
O9 Cs1 O3 106.60(10) . 2_467
O9 Cs1 O5 119.83(12) 2_567 2_467
O9 Cs1 O7 47.72(10) 2_567 2_567
O9 Cs1 O7 90.48(10) . 2_567
O9 Cs1 O8 60.98(11) 2_567 .
O9 Cs1 O8 117.31(12) 2_567 2_577
O9 Cs1 O9 92.31(11) 2_567 .
Si1 Cs2 Cs3 164.49(2) 1_665 2_776
Si1 Cs2 Si2 46.06(3) 1_665 1_765
Si1 Cs2 Si3 83.69(3) 1_665 1_665
Si2 Cs2 Cs3 143.71(3) 1_765 2_776
Si2 Cs2 Si3 90.88(3) 1_765 1_665
Si3 Cs2 Cs3 105.45(3) 1_665 2_776
O1 Cs2 Cs3 60.23(7) 1_655 2_776
O1 Cs2 Si1 135.25(7) 1_655 1_665
O1 Cs2 Si2 98.99(7) 1_655 1_765
O1 Cs2 Si3 67.58(6) 1_655 1_665
O2 Cs2 Cs3 55.91(8) 1_655 2_776
O2 Cs2 Si1 133.57(8) 1_655 1_665
O2 Cs2 Si2 88.30(8) 1_655 1_765
O2 Cs2 Si3 109.16(7) 1_655 1_665
O2 Cs2 O1 42.92(9) 1_655 1_655
O3 Cs2 Cs3 119.62(7) 1_765 2_776
O3 Cs2 Si1 69.55(7) 1_765 1_665
O3 Cs2 Si2 24.12(7) 1_765 1_765
O3 Cs2 Si3 100.69(7) 1_765 1_665
O3 Cs2 O1 82.49(9) 1_765 1_655
O3 Cs2 O2 64.31(10) 1_765 1_655
O4 Cs2 Cs3 83.76(7) 1_665 2_776
O4 Cs2 Si1 102.67(7) 1_665 1_665
O4 Cs2 Si2 114.04(7) 1_665 1_765
O4 Cs2 Si3 23.50(7) 1_665 1_665
O4 Cs2 O1 62.05(10) 1_665 1_655
O4 Cs2 O2 104.41(10) 1_665 1_655
O4 Cs2 O3 120.24(10) 1_665 1_765
O7 Cs2 Cs3 129.08(7) 1_665 2_776
O7 Cs2 Si1 60.74(7) 1_665 1_665
O7 Cs2 Si2 71.06(7) 1_665 1_765
O7 Cs2 Si3 23.64(7) 1_665 1_665
O7 Cs2 O1 84.10(9) 1_665 1_655
O7 Cs2 O2 119.67(10) 1_665 1_655
O7 Cs2 O3 86.64(10) 1_665 1_765
O7 Cs2 O4 46.14(9) 1_665 1_665
O10 Cs2 Cs3 163.27(8) 1_665 2_776
O10 Cs2 Si1 23.57(7) 1_665 1_665
O10 Cs2 Si2 22.50(7) 1_665 1_765
O10 Cs2 Si3 87.68(9) 1_665 1_665
O10 Cs2 O1 117.98(10) 1_665 1_655
O10 Cs2 O2 110.38(11) 1_665 1_655
O10 Cs2 O3 46.10(10) 1_665 1_765
O10 Cs2 O4 110.57(11) 1_665 1_665
O10 Cs2 O7 64.44(11) 1_665 1_665
F1 Cs2 Cs3 73.54(13) 1_655 2_776
F1 Cs2 Si1 95.26(13) 1_655 1_665
F1 Cs2 Si2 95.50(14) 1_655 1_765
F1 Cs2 Si3 170.07(12) 1_655 1_665
F1 Cs2 O1 118.65(13) 1_655 1_655
F1 Cs2 O2 78.70(14) 1_655 1_655
F1 Cs2 O3 88.12(15) 1_655 1_765
F1 Cs2 O4 150.27(15) 1_655 1_665
F1 Cs2 O7 155.73(14) 1_655 1_665
F1 Cs2 O10 95.30(16) 1_655 1_665
F1 Cs2 F2 84.95(13) 1_655 .
F2 Cs2 Cs3 73.75(12) . 2_776
F2 Cs2 Si1 94.95(12) . 1_665
F2 Cs2 Si2 140.97(12) . 1_765
F2 Cs2 Si3 85.31(12) . 1_665
F2 Cs2 O1 115.03(13) . 1_655
F2 Cs2 O2 129.57(15) . 1_655
F2 Cs2 O3 162.38(13) . 1_765
F2 Cs2 O4 70.18(14) . 1_665
F2 Cs2 O7 93.06(15) . 1_665
F2 Cs2 O10 118.47(14) . 1_665
Ho2 Cs3 Ho2 105.243(11) 1_655 .
Ho2 Cs3 Ho2 114.407(17) 1_665 1_655
Ho2 Cs3 Ho2 112.892(17) 1_665 .
Ho2 Cs3 Cs2 84.546(11) 1_665 .
Ho2 Cs3 Si4 113.80(2) 1_665 2_676
Cs2 Cs3 Ho2 68.286(13) 2_776 1_655
Cs2 Cs3 Ho2 68.684(13) 2_776 .
Cs2 Cs3 Ho2 66.300(12) . 1_655
Cs2 Cs3 Ho2 64.593(12) . .
Cs2 Cs3 Ho2 175.757(16) 2_776 1_665
Cs2 Cs3 Cs2 99.637(13) 2_776 .
Cs2 Cs3 Si4 62.07(2) 2_776 2_676
Si4 Cs3 Ho2 118.85(2) 2_676 1_655
Si4 Cs3 Ho2 88.13(2) 2_676 .
Si4 Cs3 Cs2 151.95(3) 2_676 .
O2 Cs3 Ho2 65.60(7) 2_676 .
O2 Cs3 Ho2 120.22(7) 2_676 1_655
O2 Cs3 Ho2 123.56(7) 2_676 1_665
O2 Cs3 Cs2 53.05(7) 2_676 2_776
O2 Cs3 Cs2 129.35(7) 2_676 .
O2 Cs3 Si4 22.69(7) 2_676 2_676
O2 Cs3 O6 107.98(10) 2_676 2_776
O6 Cs3 Ho2 29.91(6) 2_776 1_655
O6 Cs3 Ho2 112.17(8) 2_776 1_665
O6 Cs3 Ho2 127.77(8) 2_776 .
O6 Cs3 Cs2 95.21(6) 2_776 .
O6 Cs3 Cs2 68.35(8) 2_776 2_776
O6 Cs3 Si4 96.81(7) 2_776 2_676
F1 Cs3 Ho2 89.79(11) 2_786 1_655
F1 Cs3 Ho2 27.40(10) 1_655 1_655
F1 Cs3 Ho2 96.85(12) 1_655 .
F1 Cs3 Ho2 32.03(10) 2_786 1_665
F1 Cs3 Ho2 95.40(12) 1_655 1_665
F1 Cs3 Ho2 142.89(10) 2_786 .
F1 Cs3 Cs2 41.71(10) 1_655 .
F1 Cs3 Cs2 147.42(10) 2_786 2_776
F1 Cs3 Cs2 88.25(12) 1_655 2_776
F1 Cs3 Cs2 92.57(12) 2_786 .
F1 Cs3 Si4 145.80(11) 1_655 2_676
F1 Cs3 Si4 114.34(12) 2_786 2_676
F1 Cs3 O2 140.74(14) 1_655 2_676
F1 Cs3 O2 134.52(14) 2_786 2_676
F1 Cs3 O6 80.60(13) 2_786 2_776
F1 Cs3 O6 53.89(12) 1_655 2_776
F1 Cs3 F1 80.99(18) 2_786 1_655
F1 Cs3 F2 63.01(11) 2_786 2_786
F1 Cs3 F2 119.90(17) 2_786 .
F2 Cs3 Ho2 86.35(11) 2_786 .
F2 Cs3 Ho2 142.54(11) 2_786 1_655
F2 Cs3 Ho2 94.47(11) . 1_665
F2 Cs3 Ho2 25.55(10) . .
F2 Cs3 Ho2 32.02(10) 2_786 1_665
F2 Cs3 Ho2 99.02(12) . 1_655
F2 Cs3 Cs2 88.45(11) 2_786 .
F2 Cs3 Cs2 146.63(10) 2_786 2_776
F2 Cs3 Cs2 42.27(11) . .
F2 Cs3 Cs2 88.22(11) . 2_776
F2 Cs3 Si4 112.33(11) . 2_676
F2 Cs3 Si4 96.62(11) 2_786 2_676
F2 Cs3 O2 97.11(12) 2_786 2_676
F2 Cs3 O2 90.33(13) . 2_676
F2 Cs3 O6 143.57(13) 2_786 2_776
F2 Cs3 O6 128.20(14) . 2_776
F2 Cs3 F1 117.42(17) 2_786 1_655
F2 Cs3 F1 81.11(12) . 1_655
F2 Cs3 F2 76.14(17) 2_786 .
Cs2 Si1 Cs2 112.35(3) . 1_455
Cs2 Si1 Cs2 120.80(4) 1_445 1_455
Cs2 Si1 Cs2 121.89(4) 1_445 .
O2 Si1 Cs2 152.49(16) . .
O2 Si1 Cs2 46.79(15) . 1_455
O2 Si1 Cs2 85.21(16) . 1_445
O4 Si1 Cs2 45.54(15) 1_665 .
O4 Si1 Cs2 79.88(17) 1_665 1_455
O4 Si1 Cs2 157.99(18) 1_665 1_445
O4 Si1 O2 107.4(2) 1_665 .
O6 Si1 Cs2 77.02(17) . 1_445
O6 Si1 Cs2 81.6(2) . .
O6 Si1 Cs2 89.7(2) . 1_455
O6 Si1 O2 111.7(3) . .
O6 Si1 O4 113.0(3) . 1_665
O6 Si1 O10 110.1(3) . .
O10 Si1 Cs2 90.14(17) . .
O10 Si1 Cs2 50.31(15) . 1_445
O10 Si1 Cs2 152.31(18) . 1_455
O10 Si1 O2 106.3(2) . .
O10 Si1 O4 108.0(2) . 1_665
Cs1 Si2 Cs1 124.27(4) 2_467 2_577
Cs1 Si2 Cs1 71.25(3) 2_467 .
Cs1 Si2 Cs1 65.18(2) . 2_577
Cs1 Si2 Cs2 67.26(2) 2_467 1_345
Cs1 Si2 Cs2 132.21(4) . 1_345
Cs2 Si2 Cs1 162.14(4) 1_345 2_577
O1 Si2 Cs1 154.48(15) . 2_467
O1 Si2 Cs1 47.36(15) . 2_577
O1 Si2 Cs1 84.91(15) . .
O1 Si2 Cs2 128.66(16) . 1_345
O1 Si2 O3 106.6(2) . .
O3 Si2 Cs1 84.30(16) . .
O3 Si2 Cs1 63.05(15) . 2_467
O3 Si2 Cs1 139.24(15) . 2_577
O3 Si2 Cs2 56.38(15) . 1_345
O5 Si2 Cs1 68.36(19) . 2_577
O5 Si2 Cs1 48.07(18) . .
O5 Si2 Cs1 56.80(19) . 2_467
O5 Si2 Cs2 118.3(2) . 1_345
O5 Si2 O1 113.0(3) . .
O5 Si2 O3 111.2(2) . .
O5 Si2 O10 114.7(3) . 1_455
O10 Si2 Cs1 97.73(18) 1_455 2_467
O10 Si2 Cs1 162.56(18) 1_455 .
O10 Si2 Cs1 114.10(16) 1_455 2_577
O10 Si2 Cs2 48.21(16) 1_455 1_345
O10 Si2 O1 107.5(2) 1_455 .
O10 Si2 O3 103.1(2) 1_455 .
Cs1 Si3 Cs1 68.82(3) 2_567 .
Cs1 Si3 Cs1 121.75(3) 2_567 2_467
Cs1 Si3 Cs1 64.83(2) . 2_467
Cs1 Si3 Cs2 66.89(2) 2_567 1_445
Cs2 Si3 Cs1 126.77(3) 1_445 .
Cs2 Si3 Cs1 168.37(4) 1_445 2_467
O3 Si3 Cs1 44.76(15) . 2_467
O3 Si3 Cs1 81.12(16) . .
O3 Si3 Cs1 149.04(16) . 2_567
O3 Si3 Cs2 132.18(16) . 1_445
O3 Si3 O7 105.4(2) . .
O4 Si3 Cs1 166.86(18) . .
O4 Si3 Cs1 114.38(16) . 2_467
O4 Si3 Cs1 103.14(17) . 2_567
O4 Si3 Cs2 54.22(15) . 1_445
O4 Si3 O3 107.8(2) . .
O4 Si3 O7 103.4(2) . .
O7 Si3 Cs1 136.98(15) . 2_467
O7 Si3 Cs1 64.71(15) . 2_567
O7 Si3 Cs1 82.90(15) . .
O7 Si3 Cs2 52.18(14) . 1_445
O9 Si3 Cs1 51.66(18) . .
O9 Si3 Cs1 52.38(17) . 2_567
O9 Si3 Cs1 71.41(17) . 2_467
O9 Si3 Cs2 114.20(18) . 1_445
O9 Si3 O3 113.4(2) . .
O9 Si3 O4 115.2(2) . .
O9 Si3 O7 110.8(2) . .
Cs1 Si4 Cs1 68.97(2) 2_577 .
Cs1 Si4 Cs2 64.21(2) 2_577 1_455
Cs1 Si4 Cs2 127.46(4) . 1_455
Cs1 Si4 Cs3 116.85(4) 2_577 2_676
Cs1 Si4 Cs3 136.28(4) . 2_676
Cs3 Si4 Cs2 57.17(2) 2_676 1_455
O1 Si4 Cs1 81.91(15) . .
O1 Si4 Cs1 62.75(15) . 2_577
O1 Si4 Cs2 56.47(14) . 1_455
O1 Si4 Cs3 66.76(15) . 2_676
O2 Si4 Cs1 166.63(18) . .
O2 Si4 Cs1 101.10(16) . 2_577
O2 Si4 Cs2 49.48(15) . 1_455
O2 Si4 Cs3 55.69(16) . 2_676
O2 Si4 O1 101.8(2) . .
O2 Si4 O7 107.6(2) . .
O7 Si4 Cs1 83.32(15) . .
O7 Si4 Cs1 150.91(16) . 2_577
O7 Si4 Cs2 134.36(16) . 1_455
O7 Si4 Cs3 77.24(16) . 2_676
O7 Si4 O1 105.9(2) . .
O8 Si4 Cs1 51.27(19) . .
O8 Si4 Cs1 56.22(18) . 2_577
O8 Si4 Cs2 113.07(19) . 1_455
O8 Si4 Cs3 169.6(2) . 2_676
O8 Si4 O1 112.0(2) . .
O8 Si4 O2 116.0(3) . .
O8 Si4 O7 112.6(2) . .
Cs1 O1 Cs2 75.68(7) 2_577 1_455
Si2 O1 Cs1 112.05(18) . 2_577
Si2 O1 Cs2 127.95(18) . 1_455
Si2 O1 Si4 128.9(2) . .
Si4 O1 Cs1 91.84(16) . 2_577
Si4 O1 Cs2 100.90(16) . 1_455
Cs2 O2 Cs3 71.04(8) 1_455 2_676
Si1 O2 Cs2 112.55(18) . 1_455
Si1 O2 Cs3 111.0(2) . 2_676
Si4 O2 Cs2 108.94(19) . 1_455
Si4 O2 Cs3 101.62(18) . 2_676
Si4 O2 Si1 133.4(3) . .
Cs2 O3 Cs1 79.45(8) 1_345 2_467
Si2 O3 Cs1 91.02(16) . 2_467
Si2 O3 Cs2 99.50(17) . 1_345
Si2 O3 Si3 129.4(3) . .
Si3 O3 Cs1 115.01(19) . 2_467
Si3 O3 Cs2 126.36(19) . 1_345
Si1 O4 Cs2 113.82(19) 1_445 1_445
Si3 O4 Cs2 102.28(17) . 1_445
Si3 O4 Si1 140.3(3) . 1_445
Ho1 O5 Cs1 100.56(16) 1_466 2_467
Ho1 O5 Cs1 102.84(16) 1_466 .
Cs1 O5 Cs1 90.86(12) . 2_467
Si2 O5 Ho1 141.7(3) . 1_466
Si2 O5 Cs1 109.6(2) . .
Si2 O5 Cs1 98.8(2) . 2_467
Ho2 O6 Cs3 94.92(19) . 2_776
Si1 O6 Ho2 143.1(3) . .
Si1 O6 Cs3 105.2(3) . 2_776
Cs2 O7 Cs1 79.92(9) 1_445 2_567
Si3 O7 Cs1 89.47(16) . 2_567
Si3 O7 Cs2 104.18(17) . 1_445
Si4 O7 Cs1 112.84(19) . 2_567
Si4 O7 Cs2 122.43(19) . 1_445
Si4 O7 Si3 130.4(3) . .
Ho1 O8 Cs1 98.00(15) 1_566 2_577
Ho1 O8 Cs1 96.93(15) 1_566 .
Cs1 O8 Cs1 86.28(12) . 2_577
Si4 O8 Ho1 151.3(3) . 1_566
Si4 O8 Cs1 99.9(2) . 2_577
Si4 O8 Cs1 106.4(2) . .
Ho1 O9 Cs1 98.04(15) 1_456 .
Ho1 O9 Cs1 100.93(15) 1_456 2_567
Cs1 O9 Cs1 87.69(11) 2_567 .
Si3 O9 Ho1 145.8(3) . 1_456
Si3 O9 Cs1 106.1(2) . .
Si3 O9 Cs1 103.8(2) . 2_567
Si1 O10 Cs2 106.12(19) . 1_445
Si2 O10 Cs2 109.29(19) 1_655 1_445
Si2 O10 Si1 144.5(3) 1_655 .
Ho2 F1 Cs2 139.4(3) . 1_455
Ho2 F1 Cs3 112.6(2) . 1_455
Ho2 F1 Cs3 102.2(2) . 2_786
Cs2 F1 Cs3 103.44(18) 1_455 2_786
Cs2 F1 Cs3 93.73(16) 1_455 1_455
Cs3 F1 Cs3 99.00(18) 2_786 1_455
Ho2 F2 Cs2 133.5(2) . .
Ho2 F2 Cs3 118.2(2) . .
Ho2 F2 Cs3 101.5(2) . 2_786
Cs2 F2 Cs3 94.28(15) . .
Cs2 F2 Cs3 101.82(17) . 2_786
Cs3 F2 Cs3 103.86(17) 2_786 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 Cs1 4.1565(5) 2_666
Ho1 Cs1 4.2161(3) 1_654
Ho1 Cs1 4.1893(5) 1_644
Ho1 Cs1 4.1565(5) 1_544
Ho1 Cs1 4.1893(5) 2_566
Ho1 Cs1 4.2161(3) 2_556
Ho1 O5 2.243(4) 2_566
Ho1 O5 2.243(4) 1_644
Ho1 O8 2.248(4) 1_544
Ho1 O8 2.248(4) 2_666
Ho1 O9 2.261(4) 2_556
Ho1 O9 2.261(4) 1_654
Ho2 Cs3 4.4889(8) .
Ho2 Cs3 4.4156(8) 1_455
Ho2 Cs3 4.4156(8) 2_776
Ho2 Cs3 4.0580(5) 2_786
Ho2 Cs3 4.4889(8) 2_676
Ho2 Cs3 4.0580(5) 1_445
Ho2 O6 2.210(4) .
Ho2 O6 2.210(4) 2_676
Ho2 F1 2.202(5) 2_676
Ho2 F1 2.202(5) .
Ho2 F2 2.196(5) 2_676
Ho2 F2 2.196(5) .
Cs1 Si2 3.7587(15) 2_467
Cs1 Si3 3.7824(14) 2_567
Cs1 Si4 3.8350(15) 2_577
Cs1 O1 3.411(4) 2_577
Cs1 O3 3.351(4) 2_467
Cs1 O5 3.075(5) .
Cs1 O5 3.183(5) 2_467
Cs1 O7 3.420(4) 2_567
Cs1 O8 3.236(5) 2_577
Cs1 O8 3.236(5) .
Cs1 O9 3.256(5) .
Cs1 O9 3.085(5) 2_567
Cs2 Cs3 3.9971(6) 2_776
Cs2 Si1 3.9128(12) 1_665
Cs2 Si2 3.9676(15) 1_765
Cs2 Si3 3.9824(14) 1_665
Cs2 O1 3.568(4) 1_655
Cs2 O2 3.377(4) 1_655
Cs2 O3 3.350(4) 1_765
Cs2 O4 3.307(4) 1_665
Cs2 O7 3.245(4) 1_665
Cs2 O10 3.134(4) 1_665
Cs2 F1 2.914(5) 1_655
Cs2 F2 2.948(6) .
Cs3 Ho2 4.0580(5) 1_665
Cs3 Ho2 4.4156(8) 1_655
Cs3 Cs2 3.9971(6) 2_776
Cs3 Si4 4.1508(15) 2_676
Cs3 O2 3.500(5) 2_676
Cs3 O6 3.638(7) 2_776
Cs3 F1 3.073(6) 1_655
Cs3 F1 2.975(7) 2_786
Cs3 F2 3.004(6) 2_786
Cs3 F2 3.014(6) .
Si1 Cs2 3.9128(12) 1_445
Si1 Cs2 4.2797(18) 1_455
Si1 O2 1.635(4) .
Si1 O4 1.633(4) 1_665
Si1 O6 1.567(4) .
Si1 O10 1.628(4) .
Si2 Cs1 4.2978(14) 2_577
Si2 Cs1 3.7586(14) 2_467
Si2 Cs2 3.9677(15) 1_345
Si2 O1 1.631(4) .
Si2 O3 1.644(4) .
Si2 O5 1.571(4) .
Si2 O10 1.609(4) 1_455
Si3 Cs1 3.7824(14) 2_567
Si3 Cs1 4.3125(13) 2_467
Si3 Cs2 3.9824(14) 1_445
Si3 O3 1.645(4) .
Si3 O4 1.625(4) .
Si3 O7 1.647(4) .
Si3 O9 1.571(4) .
Si4 Cs1 3.8349(15) 2_577
Si4 Cs2 4.2025(15) 1_455
Si4 Cs3 4.1507(15) 2_676
Si4 O1 1.647(4) .
Si4 O2 1.634(4) .
Si4 O7 1.641(4) .
Si4 O8 1.573(5) .
O1 Cs1 3.411(4) 2_577
O1 Cs2 3.568(4) 1_455
O2 Cs2 3.377(4) 1_455
O2 Cs3 3.500(5) 2_676
O3 Cs1 3.351(4) 2_467
O3 Cs2 3.350(4) 1_345
O4 Cs2 3.307(4) 1_445
O4 Si1 1.633(4) 1_445
O5 Ho1 2.243(4) 1_466
O5 Cs1 3.183(5) 2_467
O6 Cs3 3.638(7) 2_776
O7 Cs1 3.420(4) 2_567
O7 Cs2 3.245(4) 1_445
O8 Ho1 2.248(4) 1_566
O8 Cs1 3.236(5) 2_577
O9 Ho1 2.261(4) 1_456
O9 Cs1 3.085(5) 2_567
O10 Cs2 3.134(4) 1_445
O10 Si2 1.609(4) 1_655
F1 Cs2 2.914(5) 1_455
F1 Cs3 2.975(7) 2_786
F1 Cs3 3.073(6) 1_455
F2 Cs3 3.004(6) 2_786
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7344(14)
2 0.2656(14)
