B-IncStrDB

#\#CIF_1.0
################################################################################
#                                                                              #
#                 This CIF is a part of the B-IncStrDB                         #
#              (Bilbao Incommensurate Structures Database)                     #
#                  http://www.cryst.ehu.eus/bincstrdb/                         #
#                                                                              #
#   Please note that the structure of the CIF file may differ from the one     #
#   deposited, as it may have been modified to comply with the standard. The   #
#   file has been validated against official dictionaries as well as local     #
#   dictionaries including non-standard data names used by SHELXL (Sheldrick,  #
#   G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. #
#   and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352).                   #
#                                                                              #
#   For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es  #
#                                                                              #
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_global
_audit_creation_method     'Jana2006 Version : 23/10/2008'
_journal_date_recd_electronic     2009-01-27
_journal_date_accepted     2009-07-22
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2009
_journal_volume     65
_journal_issue      5
_journal_page_first     543
_journal_page_last     550
_journal_paper_doi     https://doi.org/10.1107/S0108768109029127
_journal_paper_category     FA
_journal_coeditor_code     CK5037
_publ_contact_author_name     'Graetsch, Heribert A.'
_publ_contact_author_address
;Institut fur Geologie, Mineralogie and Geophysik 
Ruhr-Universitat Bochum
Bochum D44780
Germany
;
_publ_contact_author_email     heribert.graetsch@rub.de
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;Modulated crystal structure of incommensurate low tridymite
;

loop_
    _publ_author_name
    _publ_author_address
    'Graetsch, Heribert A.'
;Institut fur Geologie, Mineralogie and Geophysik 
Ruhr-Universitat Bochum
Bochum D44780
Germany
;

data_I

_chemical_name_common     'tridymite'
_chemical_formula_moiety     ?
_chemical_formula_sum     'O2 Si1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     60.1
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_ssg_name     'Cc(\a0\g)0'
loop_
    _space_group_symop_ssg_id
    _space_group_symop_ssg_operation_algebraic
    1 x1,x2,x3,x4
    2 x1,-x2,x3+1/2,x4
    3 x1+1/2,x2+1/2,x3,x4
    4 x1+1/2,-x2+1/2,x3+1/2,x4
_cell_length_a     5.0049(12)
_cell_length_b     8.6044(18)
_cell_length_c     8.214(3)
_cell_angle_alpha     90
_cell_angle_beta     91.54(3)
_cell_angle_gamma     90
_cell_volume     354.60(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     294

_cell_modulation_dimension     1
loop_
    _cell_wave_vector_seq_id
    _cell_wave_vector_x
    _cell_wave_vector_y
    _cell_wave_vector_z
    1 0.6543(7) 0.00000 -0.4946(9)

_exptl_crystal_type_of_structure mod
_exptl_crystal_description     ?
_exptl_crystal_colour     ?
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     2.255
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     240
_exptl_absorpt_coefficient_mu     0.846
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     1
_exptl_absorpt_correction_T_max     1
_exptl_special_details     ?
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction CCD'
_diffrn_measurement_device     'four-cycle diffractometer'
_diffrn_measurement_method     '2phi and 4omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     23130
_diffrn_reflns_av_R_equivalents     0.0402
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_theta_min     2.68
_diffrn_reflns_theta_max     41.95
_diffrn_reflns_theta_full     31.09
_diffrn_measured_fraction_theta_max     ?
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     15
_diffrn_reflns_reduction_process     ?
_diffrn_reflns_limit_index_m_1_max     3
_diffrn_reflns_limit_index_m_1_min     -3
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?

_reflns_number_total     7927
_reflns_number_gt     3679
_reflns_threshold_expression     'I>3\s(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.0755
_refine_ls_R_factor_gt     0.0303
_refine_ls_wR_factor_gt     0.0295
_refine_ls_wR_factor_ref     0.0359
_refine_ls_goodness_of_fit_ref     0.99
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     7927
_refine_ls_number_parameters     293
_refine_ls_number_restraints     20
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_shift/su_max     0.0078
_refine_ls_shift/su_mean     0.0013
_refine_diff_density_max     0.36
_refine_diff_density_min     -0.34
_refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef      464E1(9)
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
_refine_ls_abs_structure_Rogers     ?

loop_
 _reflns_class_code
 _reflns_class_description
 _reflns_class_number_total
 _reflns_class_number_gt
 _reflns_class_R_factor_gt
 _reflns_class_R_factor_all
 _reflns_class_wR_factor_all
 Main 'Main reflections'      1153  885 0.0236 0.0333 0.0269
 Sat1 '1st-order satellites' 2301 1751 0.0292 0.0484 0.0338
 Sat2 '2nd-order satellites' 2362  924 0.0462 0.1080 0.0522
 Sat3 '3rd-order satellites' 2211  119 0.0893 0.3425 0.2268

loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Si 0.082 0.070 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
_computing_data_collection     ?
_computing_cell_refinement     ?
_computing_data_reduction     ?
_computing_structure_solution     ?
_computing_structure_refinement
                                  'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_molecular_graphics     ?
_computing_publication_material
                                  'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Si Si1 0.089528 0.30758(3) 0.21154 0.01252(8) Uani d . 1 . .
    Si Si2 0.09056(9) 0.64149(3) 0.33670(5) 0.01242(8) Uani d . 1 . .
    O O1 0.30010(19) 0.75222(11) 0.25668(13) 0.0247(3) Uani d . 1 . .
    O O2 0.16026(19) 0.46589(9) 0.30179(12) 0.0224(3) Uani d . 1 . .
    O O3 0.30187(19) 0.18034(9) 0.26440(14) 0.0200(3) Uani d . 1 . .
    O O4 0.0976(3) 0.33257(12) 0.02435(14) 0.0288(3) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    _atom_site_aniso_type_symbol
    Si1 0.01151(15) 0.01154(13) 0.01448(13) 0.00027(12) -0.00007(11) 0.00135(11) Si
    Si2 0.01143(15) 0.01149(13) 0.01434(13) 0.00041(12) 0.00025(11) -0.00112(11) Si
    O1 0.0143(5) 0.0234(5) 0.0365(5) -0.0017(4) 0.0047(4) 0.0077(4) O
    O2 0.0215(5) 0.0136(4) 0.0318(5) 0.0032(3) -0.0065(4) -0.0056(4) O
    O3 0.0124(4) 0.0158(4) 0.0318(6) 0.0013(3) -0.0027(4) 0.0003(4) O
    O4 0.0364(6) 0.0348(6) 0.0152(3) -0.0017(6) 0.0010(4) 0.0053(4) O
loop_
    _atom_site_Fourier_wave_vector_seq_id
    _atom_site_Fourier_wave_vector_x
    _atom_site_Fourier_wave_vector_z
    1 0.65390 -0.49480
    2 1.30780 -0.98960
    3 1.96170 -1.48440
loop_
    _atom_site_displace_Fourier_id
    _atom_site_displace_Fourier_atom_site_label
    _atom_site_displace_Fourier_axis
    _atom_site_displace_Fourier_wave_vector_seq_id
    Si1x1 Si1 x 1
    Si1y1 Si1 y 1
    Si1z1 Si1 z 1
    Si1x2 Si1 x 2
    Si1y2 Si1 y 2
    Si1z2 Si1 z 2
    Si2x1 Si2 x 1
    Si2y1 Si2 y 1
    Si2z1 Si2 z 1
    Si2x2 Si2 x 2
    Si2y2 Si2 y 2
    Si2z2 Si2 z 2
    O1x1  O1  x 1
    O1y1  O1  y 1
    O1z1  O1  z 1
    O1x2  O1  x 2
    O1y2  O1  y 2
    O1z2  O1  z 2
    O1x3  O1  x 3
    O1y3  O1  y 3
    O1z3  O1  z 3
    O2x1  O2  x 1
    O2y1  O2  y 1
    O2z1  O2  z 1
    O2x2  O2  x 2
    O2y2  O2  y 2
    O2z2  O2  z 2
    O2x3  O2  x 3
    O2y3  O2  y 3
    O2z3  O2  z 3
    O3x1  O3  x 1
    O3y1  O3  y 1
    O3z1  O3  z 1
    O3x2  O3  x 2
    O3y2  O3  y 2
    O3z2  O3  z 2
    O3x3  O3  x 3
    O3y3  O3  y 3
    O3z3  O3  z 3
    O4x1  O4  x 1
    O4y1  O4  y 1
    O4z1  O4  z 1
    O4x2  O4  x 2
    O4y2  O4  y 2
    O4z2  O4  z 2
    O4x3  O4  x 3
    O4y3  O4  y 3
    O4z3  O4  z 3

loop_
    _atom_site_displace_Fourier_param_id
    _atom_site_displace_Fourier_param_cos
    _atom_site_displace_Fourier_param_sin
    Si1x1 0.02308(9) 0.00846(13)
    Si1y1 -0.00014(6) 0.01182(5)
    Si1z1 0.03649(5) 0.009
    Si1x2 0.00069(14) -0.00206(13)
    Si1y2 0.00020(7) -0.00163(7)
    Si1z2 0.00051(8) 0.00029(6)
    Si2x1 0.00097(13) 0.02199(9)
    Si2y1 0.01228(5) -0.00466(6)
    Si2z1 0.00586(7) 0.03742(5)
    Si2x2 0.00120(14) 0.00245(13)
    Si2y2 -0.00117(7) -0.00054(8)
    Si2z2 0.00016(8) 0.00039(6)
    O1x1  0.0032(2) -0.0029(2)
    O1y1  0.00471(13) -0.00704(13)
    O1z1  -0.01677(15) -0.01361(15)
    O1x2  -0.0020(3) -0.0023(3)
    O1y2  0.00382(17) -0.0001(2)
    O1z2  -0.00073(16) -0.00447(19)
    O1x3  -0.0022(4) 0.0007(4)
    O1y3  0.0026(3) 0.0015(3)
    O1z3  -0.0002(3) 0.0012(3)
    O2x1  0.0019(2) -0.0006(2)
    O2y1  0.00673(12) -0.00471(12)
    O2z1  0.02921(19) 0.04587(16)
    O2x2  0.0012(3) 0.0014(3)
    O2y2  0.00130(16) -0.00003(15)
    O2z2  0.00205(18) -0.00159(19)
    O2x3  0.0029(4) -0.0023(5)
    O2y3  0.0002(2) -0.0013(2)
    O2z3  -0.0006(3) 0.0030(3)
    O3x1  0.0004(2) 0.0003(2)
    O3y1  -0.00127(13) 0.00195(13)
    O3z1  0.06030(19) 0.0446(2)
    O3x2  0.0047(3) 0.0029(3)
    O3y2  0.00516(18) 0.00144(17)
    O3z2  -0.00054(18) -0.0031(2)
    O3x3  -0.0031(4) 0.0005(4)
    O3y3  0.0005(2) -0.0005(2)
    O3z3  0.0027(3) -0.0006(3)
    O4x1  0.0541(4) 0.0814(4)
    O4y1  -0.0422(2) 0.0318(2)
    O4z1  0.01994(16) 0.03273(14)
    O4x2  0.0060(3) -0.0076(4)
    O4y2  0.0044(2) 0.00059(19)
    O4z2  0.00040(13) 0.00002(17)
    O4x3  0.0013(4) -0.0008(5)
    O4y3  -0.0011(3) 0.0014(3)
    O4z3  -0.00074(18) 0.0004(2)

loop_
    _atom_site_U_Fourier_id
    _atom_site_U_Fourier_atom_site_label
    _atom_site_U_Fourier_tens_elem
    _atom_site_U_Fourier_wave_vector_seq_id
    Si1U111 Si1 U11 1
    Si1U221 Si1 U22 1
    Si1U331 Si1 U33 1
    Si1U121 Si1 U12 1
    Si1U131 Si1 U13 1
    Si1U231 Si1 U23 1
    Si1U112 Si1 U11 2
    Si1U222 Si1 U22 2
    Si1U332 Si1 U33 2
    Si1U122 Si1 U12 2
    Si1U132 Si1 U13 2
    Si1U232 Si1 U23 2
    Si2U111 Si2 U11 1
    Si2U221 Si2 U22 1
    Si2U331 Si2 U33 1
    Si2U121 Si2 U12 1
    Si2U131 Si2 U13 1
    Si2U231 Si2 U23 1
    Si2U112 Si2 U11 2
    Si2U222 Si2 U22 2
    Si2U332 Si2 U33 2
    Si2U122 Si2 U12 2
    Si2U132 Si2 U13 2
    Si2U232 Si2 U23 2
    O1U111  O1  U11 1
    O1U221  O1  U22 1
    O1U331  O1  U33 1
    O1U121  O1  U12 1
    O1U131  O1  U13 1
    O1U231  O1  U23 1
    O1U112  O1  U11 2
    O1U222  O1  U22 2
    O1U332  O1  U33 2
    O1U122  O1  U12 2
    O1U132  O1  U13 2
    O1U232  O1  U23 2
    O2U111  O2  U11 1
    O2U221  O2  U22 1
    O2U331  O2  U33 1
    O2U121  O2  U12 1
    O2U131  O2  U13 1
    O2U231  O2  U23 1
    O2U112  O2  U11 2
    O2U222  O2  U22 2
    O2U332  O2  U33 2
    O2U122  O2  U12 2
    O2U132  O2  U13 2
    O2U232  O2  U23 2
    O3U111  O3  U11 1
    O3U221  O3  U22 1
    O3U331  O3  U33 1
    O3U121  O3  U12 1
    O3U131  O3  U13 1
    O3U231  O3  U23 1
    O3U112  O3  U11 2
    O3U222  O3  U22 2
    O3U332  O3  U33 2
    O3U122  O3  U12 2
    O3U132  O3  U13 2
    O3U232  O3  U23 2
    O4U111  O4  U11 1
    O4U221  O4  U22 1
    O4U331  O4  U33 1
    O4U121  O4  U12 1
    O4U131  O4  U13 1
    O4U231  O4  U23 1
    O4U112  O4  U11 2
    O4U222  O4  U22 2
    O4U332  O4  U33 2
    O4U122  O4  U12 2
    O4U132  O4  U13 2
    O4U232  O4  U23 2

loop_
    _atom_site_U_Fourier_param_id
    _atom_site_U_Fourier_param_cos
    _atom_site_U_Fourier_param_sin
    Si1U111 -0.0001(3) -0.0003(2)
    Si1U221 -0.0011(2) -0.00022(19)
    Si1U331 0.0007(3) -0.0002(2)
    Si1U121 -0.00042(16) 0.0002(2)
    Si1U131 -0.0010(3) -0.00058(18)
    Si1U231 0.00118(16) -0.00020(18)
    Si1U112 0.0013(4) -0.0011(4)
    Si1U222 0.0001(3) 0.0007(3)
    Si1U332 -0.0031(3) -0.0023(4)
    Si1U122 0.0004(3) -0.0014(2)
    Si1U132 0.0010(2) 0.0002(3)
    Si1U232 0.0001(2) -0.00156(19)
    Si2U111 0.0004(2) 0.0006(3)
    Si2U221 0.00014(19) 0.0005(3)
    Si2U331 -0.0004(2) -0.0019(3)
    Si2U121 -0.0002(2) 0.00070(15)
    Si2U131 0.00014(18) 0.0004(3)
    Si2U231 0.00030(19) 0.00048(15)
    Si2U112 0.0005(3) -0.0011(4)
    Si2U222 -0.0015(3) 0.0003(3)
    Si2U332 0.0038(3) -0.0013(4)
    Si2U122 0.0000(3) -0.0003(2)
    Si2U132 -0.0002(2) -0.0004(3)
    Si2U232 -0.0007(2) -0.00038(19)
    O1U111  -0.0016(7) 0.0007(6)
    O1U221  -0.0039(6) 0.0066(6)
    O1U331  0.0013(7) -0.0023(7)
    O1U121  -0.0002(5) -0.0002(5)
    O1U131  -0.0020(6) 0.0036(5)
    O1U231  -0.0019(5) 0.0011(5)
    O1U112  0.0006(9) -0.0016(11)
    O1U222  -0.0002(10) -0.0008(8)
    O1U332  0.0051(9) 0.0051(8)
    O1U122  0.0008(7) -0.0005(8)
    O1U132  -0.0001(8) -0.0014(7)
    O1U232  0.0022(7) 0.0008(7)
    O2U111  -0.0019(7) 0.0022(7)
    O2U221  -0.0017(5) 0.0013(6)
    O2U331  0.0018(8) -0.0044(7)
    O2U121  -0.0015(5) 0.0028(5)
    O2U131  -0.0014(6) -0.0024(6)
    O2U231  0.0025(6) -0.0015(5)
    O2U112  -0.0005(10) -0.0015(10)
    O2U222  -0.0010(8) -0.0028(8)
    O2U332  0.0034(11) -0.0075(10)
    O2U122  0.0007(7) 0.0001(7)
    O2U132  -0.0001(8) 0.0058(8)
    O2U232  -0.0036(7) 0.0003(7)
    O3U111  0.0004(6) -0.0033(6)
    O3U221  0.0000(6) 0.0002(6)
    O3U331  0.0002(8) 0.0004(8)
    O3U121  -0.0003(5) -0.0002(5)
    O3U131  0.0006(6) 0.0012(6)
    O3U231  0.0067(6) 0.0029(6)
    O3U112  0.0002(9) 0.0000(9)
    O3U222  -0.0004(8) 0.0002(8)
    O3U332  -0.0037(10) -0.0126(11)
    O3U122  0.0008(6) 0.0005(7)
    O3U132  -0.0005(8) 0.0016(8)
    O3U232  0.0004(7) 0.0001(8)
    O4U111  0.0049(11) -0.0088(12)
    O4U221  -0.0021(11) 0.0053(12)
    O4U331  0.0008(7) 0.0008(7)
    O4U121  -0.0003(8) -0.0020(8)
    O4U131  -0.0023(7) -0.0033(7)
    O4U231  -0.0006(6) 0.0015(6)
    O4U112  -0.0010(14) -0.0172(12)
    O4U222  -0.0062(12) 0.0090(12)
    O4U332  0.0025(9) -0.0033(6)
    O4U122  0.0110(9) 0.0044(10)
    O4U132  0.0017(9) -0.0025(7)
    O4U232  0.0013(7) 0.0008(7)

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
    _geom_bond_distance_max
    _geom_bond_distance_min
    _geom_bond_distance_av
    Si1 Si2 . . yes 3.0876(15) 3.0323(15) 3.0693(15)
    Si1 Si2 . 3_445 yes 3.138(4) 3.088(4) 3.112(5)
    Si1 Si2 . 3_545 yes 3.074(5) 3.007(5) 3.047(5)
    Si1 Si2 . 2_564 yes 3.1214(14) 3.1049(14) 3.1124(14)
    Si1 O1 . 3_445 yes 1.618(6) 1.579(6) 1.600(6)
    Si1 O2 . . yes 1.616(5) 1.592(4) 1.607(5)
    Si1 O3 . . yes 1.610(5) 1.588(5) 1.600(5)
    Si1 O4 . . yes 1.611(4) 1.585(4) 1.598(4)
    Si2 O1 . . yes 1.606(5) 1.588(5) 1.596(5)
    Si2 O2 . . yes 1.609(4) 1.584(5) 1.598(4)
    Si2 O3 . 3_455 yes 1.617(6) 1.587(6) 1.605(6)
    Si2 O4 . 2_565 yes 1.608(5) 1.593(4) 1.601(5)
    O1 O2 . . yes 2.637(7) 2.599(7) 2.620(7)
    O1 O2 . 3_555 yes 2.638(7) 2.606(7) 2.625(7)
    O1 O3 . 3_455 yes 2.627(8) 2.582(8) 2.604(8)
    O1 O3 . 3_555 yes 2.643(8) 2.588(8) 2.617(8)
    O1 O4 . 3_555 yes 2.659(8) 2.571(7) 2.603(7)
    O1 O4 . 2_565 yes 2.632(7) 2.589(7) 2.611(7)
    O2 O3 . . yes 2.625(7) 2.590(6) 2.608(6)
    O2 O3 . 3_455 yes 2.628(7) 2.599(7) 2.614(7)
    O2 O4 . . yes 2.634(7) 2.586(7) 2.619(7)
    O2 O4 . 2_565 yes 2.640(7) 2.563(7) 2.601(7)
    O3 O4 . . yes 2.635(7) 2.583(7) 2.613(7)
    O3 O4 . 4_555 yes 2.644(8) 2.594(7) 2.624(7)

loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 Si2 Si1 O3 2_564 2_564 . . 0.79(5) yes
    O2 Si2 Si1 O2 2_564 2_564 . . -0.28(6) yes
    O3 Si2 Si1 O1 4_454 2_564 . 3_445 0.15(5) yes
    O3 Si1 Si2 O1 . . . . 77.92(7) yes
    O3 Si1 Si2 O4 . . . 2_565 -53.39(8) yes
    O3 Si1 Si2 O3 . . . 3_455 -168.52(6) yes
    O1 Si1 Si2 O3 3_445 . . 3_455 -44.42(6) yes
    O1 Si1 Si2 O4 3_445 . . 2_565 70.71(7) yes
    O1 Si1 Si2 O1 3_445 . . . -157.98(6) yes
    O4 Si1 Si2 O1 . . . . -45.74(7) yes
    O4 Si1 Si2 O3 . . . 3_455 67.82(7) yes
    O4 Si1 Si2 O4 . . . 2_565 -177.05(8) yes
    O4 Si1 Si2 O2 . . 3_545 3_545 -69.90(7) yes
    O4 Si1 Si2 O1 . . 3_545 3_545 51.41(6) yes
    O4 Si1 Si2 O4 . . 3_545 4_555 163.74(6) yes
    O2 Si1 Si2 O1 . . 3_545 3_545 -61.23(5) yes
    O2 Si1 Si2 O4 . . 3_545 4_555 51.10(6) yes
    O2 Si1 Si2 O2 . . 3_545 3_545 177.46(6) yes
    O1 Si1 Si2 O4 3_445 . 3_545 4_555 -65.85(6) yes
    O1 Si1 Si2 O2 3_445 . 3_545 3_545 60.51(7) yes
    O1 Si1 Si2 O3 3_445 . 3_545 4_454 110.66(5) yes
    O2 Si1 Si2 O4 . . 3_445 4_455 -37.46(6) yes
    O2 Si1 Si2 O3 . . 3_445 1_455 87.78(6) yes
    O2 Si1 Si2 O2 . . 3_445 3_445 -150.58(5) yes
    O4 Si1 Si2 O3 . . 3_445 1_455 -41.18(7) yes
    O4 Si1 Si2 O2 . . 3_445 3_445 80.46(6) yes
    O4 Si1 Si2 O4 . . 3_445 4_455 -166.42(7) yes
    O3 Si1 Si2 O3 . . 3_445 1_455 -157.21(6) yes
    O3 Si1 Si2 O2 . . 3_445 3_445 -35.57(6) yes
    O3 Si1 Si2 O4 . . 3_445 4_455 77.56(6) yes

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