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 2.1.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
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data_global
_audit_creation_method
;
  Jana2000 Version : 22/12/2005
  STOE X-RED
  enCIFer 1.2
;
_journal_date_recd_electronic     2006-01-20
_journal_date_accepted     2006-02-22
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     440
_journal_page_last     446
_journal_paper_doi    https://doi.org/10.1107/S010876810600663X
_journal_paper_category     FA
_journal_coeditor_code     SN5035
_publ_contact_author_name     'Kruger, Hannes'
_publ_contact_author_address
;Institut fur Mineralogie und Petrographie
Leopold-Franzens-Universitat Innsbruck
Innrain 52
6020 Innsbruck
Austria
;
_publ_contact_author_email     Hannes.Krueger@uibk.ac.at
_publ_contact_author_fax     '43(512)5072926'
_publ_contact_author_phone     '43(512)5075502'

_publ_section_title 
;Na~2~Si~3~O~7~: an incommensurate structure with crenel-type modulation functions, refined from a twinned crystal
;

loop_
    _publ_author_name
    _publ_author_address
    'Kruger, Hannes'
;Institut fur Mineralogie und Petrographie
Leopold-Franzens-Universitat Innsbruck
Innrain 52
6020 Innsbruck
Austria
;
    'Kahlenberg, Volker'
;Institut fur Mineralogie und Petrographie
Leopold-Franzens-Universitat Innsbruck
Innrain 52
6020 Innsbruck
Austria
;
    'Friese, Karen'
;Departamento Fisica Materia Condensada
Universidad del Pais Vasco
Apdo. 644
48080 Bilbao
Spain
;

data_I

_chemical_name_common     'sodium trisilicate'
_chemical_formula_moiety     ?
_chemical_formula_sum     'Na2 O7 Si3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     242.2
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_ssg_name     'C2/c(0\b0)s0'
loop_
    _space_group_symop_ssg_id
    _space_group_symop_ssg_operation_algebraic
    1 x1,x2,x3,x4
    2 -x1,x2,1/2-x3,1/2+x4
    3 -x1,-x2,-x3,-x4
    4 x1,-x2,1/2+x3,1/2-x4
    5 1/2+x1,1/2+x2,x3,x4
    6 1/2-x1,1/2+x2,1/2-x3,1/2+x4
    7 1/2-x1,1/2-x2,-x3,-x4
    8 1/2+x1,1/2-x2,1/2+x3,1/2-x4
_cell_length_a     20.416(6)
_cell_length_b     6.4987(15)
_cell_length_c     4.9294(19)
_cell_angle_alpha     90
_cell_angle_beta     90.26(3)
_cell_angle_gamma     90
_cell_volume     654.0(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2604
_cell_measurement_theta_min     2.00
_cell_measurement_theta_max     26.99
_cell_measurement_temperature     298
_cell_modulation_dimension     1
loop_
    _cell_wave_vector_seq_id
    _cell_wave_vector_x
    _cell_wave_vector_y
    _cell_wave_vector_z
    1 0.00000 0.562(2) 0.00000

_exptl_crystal_type_of_structure  mod
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.1
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     2.4593
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     480
_exptl_absorpt_coefficient_mu     0.85
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     1.000
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details     ?
_diffrn_ambient_temperature     298
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'plane graphite'
_diffrn_measurement_device_type     'STOE IPDS 2'
_diffrn_measurement_device     '2-circle goniometer'
_diffrn_measurement_method     'rotation method'
_diffrn_detector_area_resol_mean     6.67
_diffrn_reflns_number     4714
_diffrn_reflns_av_R_equivalents     0.0822
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_theta_min     1.70
_diffrn_reflns_theta_max     26.71
_diffrn_reflns_theta_full     19.17
_diffrn_measured_fraction_theta_max     ?
_diffrn_measured_fraction_theta_full     0.95
_diffrn_reflns_limit_h_min     -25
_diffrn_reflns_limit_h_max     25
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -6
_diffrn_reflns_limit_l_max     4
_diffrn_reflns_reduction_process     ?
_diffrn_reflns_limit_index_m_1_max     1
_diffrn_reflns_limit_index_m_1_min     -1
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
loop_
    _refln_index_h
    _refln_index_k
    _refln_index_l
    _refln_index_m_1
    2 0 0 1
    4 0 0 0
    4 0 0 1
    6 0 0 0
    6 0 0 1
    8 0 0 0
    8 0 0 1
    10 0 0 0
    10 0 0 1
    12 0 0 0
    12 0 0 1
    14 0 0 0
    14 0 0 1
    16 0 0 0
    16 0 0 1
    18 0 0 0
    18 0 0 1
    20 0 0 0
    20 0 0 1
    22 0 0 0
    22 0 0 1
    24 0 0 0
    24 0 0 1
    1 1 0 -1
    1 1 0 0
    1 1 0 1
    3 1 0 -1
    3 1 0 0
    3 1 0 1
    5 1 0 -1
    5 1 0 0
    5 1 0 1
    7 1 0 -1
    7 1 0 0
    7 1 0 1
    9 1 0 -1
    9 1 0 0
    9 1 0 1
    11 1 0 -1
    11 1 0 0
    11 1 0 1
    13 1 0 -1
    13 1 0 0
    13 1 0 1
    15 1 0 -1
    15 1 0 0
    15 1 0 1
    17 1 0 -1
    17 1 0 0
    17 1 0 1
    19 1 0 -1
    19 1 0 0
    19 1 0 1
    21 1 0 -1
    21 1 0 0
    21 1 0 1
    23 1 0 -1
    23 1 0 0
    23 1 0 1
    25 1 0 -1
    25 1 0 0
    25 1 0 1
    0 2 0 0
    2 2 0 -1
    2 2 0 0
    2 2 0 1
    4 2 0 -1
    4 2 0 0
    4 2 0 1
    6 2 0 -1
    6 2 0 0
    6 2 0 1
    8 2 0 -1
    8 2 0 0
    8 2 0 1
    10 2 0 -1
    10 2 0 0
    10 2 0 1
    12 2 0 -1
    12 2 0 0
    12 2 0 1
    14 2 0 -1
    14 2 0 0
    14 2 0 1
    16 2 0 -1
    16 2 0 0
    16 2 0 1
    18 2 0 -1
    18 2 0 0
    18 2 0 1
    20 2 0 -1
    20 2 0 0
    20 2 0 1
    22 2 0 -1
    22 2 0 0
    22 2 0 1
    24 2 0 -1
    24 2 0 0
    24 2 0 1
    1 3 0 -1
    1 3 0 0
    1 3 0 1
    3 3 0 -1
    3 3 0 0
    3 3 0 1
    5 3 0 -1
    5 3 0 0
    5 3 0 1
    7 3 0 -1
    7 3 0 0
    7 3 0 1
    9 3 0 -1
    9 3 0 0
    9 3 0 1
    11 3 0 -1
    11 3 0 0
    11 3 0 1
    13 3 0 -1
    13 3 0 0
    13 3 0 1
    15 3 0 -1
    15 3 0 0
    15 3 0 1
    17 3 0 -1
    17 3 0 0
    17 3 0 1
    19 3 0 -1
    19 3 0 0
    19 3 0 1
    21 3 0 -1
    21 3 0 0
    21 3 0 1
    23 3 0 -1
    23 3 0 0
    23 3 0 1
    0 4 0 0
    2 4 0 -1
    2 4 0 0
    2 4 0 1
    4 4 0 -1
    4 4 0 0
    4 4 0 1
    6 4 0 -1
    6 4 0 0
    6 4 0 1
    8 4 0 -1
    8 4 0 0
    8 4 0 1
    10 4 0 -1
    10 4 0 0
    10 4 0 1
    12 4 0 -1
    12 4 0 0
    12 4 0 1
    14 4 0 -1
    14 4 0 0
    14 4 0 1
    16 4 0 -1
    16 4 0 0
    16 4 0 1
    18 4 0 -1
    18 4 0 0
    18 4 0 1
    20 4 0 -1
    20 4 0 0
    20 4 0 1
    22 4 0 -1
    22 4 0 0
    1 5 0 -1
    1 5 0 0
    1 5 0 1
    3 5 0 -1
    3 5 0 0
    3 5 0 1
    5 5 0 -1
    5 5 0 0
    5 5 0 1
    7 5 0 -1
    7 5 0 0
    7 5 0 1
    9 5 0 -1
    9 5 0 0
    9 5 0 1
    11 5 0 -1
    11 5 0 0
    11 5 0 1
    13 5 0 -1
    13 5 0 0
    13 5 0 1
    15 5 0 -1
    15 5 0 0
    15 5 0 1
    17 5 0 -1
    17 5 0 0
    17 5 0 1
    19 5 0 -1
    19 5 0 0
    19 5 0 1
    21 5 0 -1
    0 6 0 0
    2 6 0 -1
    2 6 0 0
    2 6 0 1
    4 6 0 -1
    4 6 0 0
    4 6 0 1
    6 6 0 -1
    6 6 0 0
    6 6 0 1
    8 6 0 -1
    8 6 0 0
    8 6 0 1
    10 6 0 -1
    10 6 0 0
    10 6 0 1
    12 6 0 -1
    12 6 0 0
    12 6 0 1
    14 6 0 -1
    14 6 0 0
    14 6 0 1
    16 6 0 -1
    16 6 0 0
    18 6 0 -1
    1 7 0 -1
    1 7 0 0
    1 7 0 1
    3 7 0 -1
    3 7 0 0
    3 7 0 1
    5 7 0 -1
    5 7 0 0
    5 7 0 1
    7 7 0 -1
    7 7 0 0
    7 7 0 1
    9 7 0 -1
    9 7 0 0
    9 7 0 1
    11 7 0 -1
    11 7 0 0
    13 7 0 -1
    13 7 0 0
    15 7 0 -1
    0 8 0 0
    2 8 0 -1
    2 8 0 0
    4 8 0 -1
    4 8 0 0
    6 8 0 -1
    8 8 0 -1
    10 8 0 -1
    -24 0 1 1
    -22 0 1 1
    -20 0 1 1
    -18 0 1 1
    -16 0 1 1
    -14 0 1 1
    -12 0 1 1
    -10 0 1 1
    -8 0 1 1
    -6 0 1 1
    -4 0 1 1
    -2 0 1 1
    2 0 1 1
    4 0 1 1
    6 0 1 1
    8 0 1 1
    10 0 1 1
    12 0 1 1
    14 0 1 1
    16 0 1 1
    18 0 1 1
    20 0 1 1
    22 0 1 1
    24 0 1 1
    -25 1 1 -1
    -25 1 1 0
    -23 1 1 -1
    -23 1 1 0
    -23 1 1 1
    -21 1 1 -1
    -21 1 1 0
    -21 1 1 1
    -19 1 1 -1
    -19 1 1 0
    -19 1 1 1
    -17 1 1 -1
    -17 1 1 0
    -17 1 1 1
    -15 1 1 -1
    -15 1 1 0
    -15 1 1 1
    -13 1 1 -1
    -13 1 1 0
    -13 1 1 1
    -11 1 1 -1
    -11 1 1 0
    -11 1 1 1
    -9 1 1 -1
    -9 1 1 0
    -9 1 1 1
    -7 1 1 -1
    -7 1 1 0
    -7 1 1 1
    -5 1 1 -1
    -5 1 1 0
    -5 1 1 1
    -3 1 1 -1
    -3 1 1 0
    -3 1 1 1
    -1 1 1 -1
    -1 1 1 0
    -1 1 1 1
    1 1 1 -1
    1 1 1 0
    1 1 1 1
    3 1 1 -1
    3 1 1 0
    3 1 1 1
    5 1 1 -1
    5 1 1 0
    5 1 1 1
    7 1 1 -1
    7 1 1 0
    7 1 1 1
    9 1 1 -1
    9 1 1 0
    9 1 1 1
    11 1 1 -1
    11 1 1 0
    11 1 1 1
    13 1 1 -1
    13 1 1 0
    13 1 1 1
    15 1 1 -1
    15 1 1 0
    15 1 1 1
    17 1 1 -1
    17 1 1 0
    17 1 1 1
    19 1 1 -1
    19 1 1 0
    19 1 1 1
    21 1 1 -1
    21 1 1 0
    21 1 1 1
    23 1 1 -1
    23 1 1 0
    23 1 1 1
    25 1 1 -1
    25 1 1 0
    -24 2 1 -1
    -24 2 1 0
    -24 2 1 1
    -22 2 1 -1
    -22 2 1 0
    -22 2 1 1
    -20 2 1 -1
    -20 2 1 0
    -20 2 1 1
    -18 2 1 -1
    -18 2 1 0
    -18 2 1 1
    -16 2 1 -1
    -16 2 1 0
    -16 2 1 1
    -14 2 1 -1
    -14 2 1 0
    -14 2 1 1
    -12 2 1 -1
    -12 2 1 0
    -12 2 1 1
    -10 2 1 -1
    -10 2 1 0
    -10 2 1 1
    -8 2 1 -1
    -8 2 1 0
    -8 2 1 1
    -6 2 1 -1
    -6 2 1 0
    -6 2 1 1
    -4 2 1 -1
    -4 2 1 0
    -4 2 1 1
    -2 2 1 -1
    -2 2 1 0
    -2 2 1 1
    0 2 1 -1
    0 2 1 0
    0 2 1 1
    2 2 1 -1
    2 2 1 0
    2 2 1 1
    4 2 1 -1
    4 2 1 0
    4 2 1 1
    6 2 1 -1
    6 2 1 0
    6 2 1 1
    8 2 1 -1
    8 2 1 0
    8 2 1 1
    10 2 1 -1
    10 2 1 0
    10 2 1 1
    12 2 1 -1
    12 2 1 0
    12 2 1 1
    14 2 1 -1
    14 2 1 0
    14 2 1 1
    16 2 1 -1
    16 2 1 0
    16 2 1 1
    18 2 1 -1
    18 2 1 0
    18 2 1 1
    20 2 1 -1
    20 2 1 0
    20 2 1 1
    22 2 1 -1
    22 2 1 0
    22 2 1 1
    24 2 1 -1
    24 2 1 0
    24 2 1 1
    -23 3 1 -1
    -23 3 1 0
    -21 3 1 -1
    -21 3 1 0
    -21 3 1 1
    -19 3 1 -1
    -19 3 1 0
    -19 3 1 1
    -17 3 1 -1
    -17 3 1 0
    -17 3 1 1
    -15 3 1 -1
    -15 3 1 0
    -15 3 1 1
    -13 3 1 -1
    -13 3 1 0
    -13 3 1 1
    -11 3 1 -1
    -11 3 1 0
    -11 3 1 1
    -9 3 1 -1
    -9 3 1 0
    -9 3 1 1
    -7 3 1 -1
    -7 3 1 0
    -7 3 1 1
    -5 3 1 -1
    -5 3 1 0
    -5 3 1 1
    -3 3 1 -1
    -3 3 1 0
    -3 3 1 1
    -1 3 1 -1
    -1 3 1 0
    -1 3 1 1
    1 3 1 -1
    1 3 1 0
    1 3 1 1
    3 3 1 -1
    3 3 1 0
    3 3 1 1
    5 3 1 -1
    5 3 1 0
    5 3 1 1
    7 3 1 -1
    7 3 1 0
    7 3 1 1
    9 3 1 -1
    9 3 1 0
    9 3 1 1
    11 3 1 -1
    11 3 1 0
    11 3 1 1
    13 3 1 -1
    13 3 1 0
    13 3 1 1
    15 3 1 -1
    15 3 1 0
    15 3 1 1
    17 3 1 -1
    17 3 1 0
    17 3 1 1
    19 3 1 -1
    19 3 1 0
    19 3 1 1
    21 3 1 -1
    21 3 1 0
    21 3 1 1
    23 3 1 -1
    23 3 1 0
    -22 4 1 -1
    -22 4 1 0
    -20 4 1 -1
    -20 4 1 0
    -20 4 1 1
    -18 4 1 -1
    -18 4 1 0
    -18 4 1 1
    -16 4 1 -1
    -16 4 1 0
    -16 4 1 1
    -14 4 1 -1
    -14 4 1 0
    -14 4 1 1
    -12 4 1 -1
    -12 4 1 0
    -12 4 1 1
    -10 4 1 -1
    -10 4 1 0
    -10 4 1 1
    -8 4 1 -1
    -8 4 1 0
    -8 4 1 1
    -6 4 1 -1
    -6 4 1 0
    -6 4 1 1
    -4 4 1 -1
    -4 4 1 0
    -4 4 1 1
    -2 4 1 -1
    -2 4 1 0
    -2 4 1 1
    0 4 1 -1
    0 4 1 0
    0 4 1 1
    2 4 1 -1
    2 4 1 0
    2 4 1 1
    4 4 1 -1
    4 4 1 0
    4 4 1 1
    6 4 1 -1
    6 4 1 0
    6 4 1 1
    8 4 1 -1
    8 4 1 0
    8 4 1 1
    10 4 1 -1
    10 4 1 0
    10 4 1 1
    12 4 1 -1
    12 4 1 0
    12 4 1 1
    14 4 1 -1
    14 4 1 0
    14 4 1 1
    16 4 1 -1
    16 4 1 0
    16 4 1 1
    18 4 1 -1
    18 4 1 0
    18 4 1 1
    20 4 1 -1
    20 4 1 0
    20 4 1 1
    22 4 1 -1
    22 4 1 0
    -21 5 1 -1
    -19 5 1 -1
    -19 5 1 0
    -17 5 1 -1
    -17 5 1 0
    -17 5 1 1
    -15 5 1 -1
    -15 5 1 0
    -15 5 1 1
    -13 5 1 -1
    -13 5 1 0
    -13 5 1 1
    -11 5 1 -1
    -11 5 1 0
    -11 5 1 1
    -9 5 1 -1
    -9 5 1 0
    -9 5 1 1
    -7 5 1 -1
    -7 5 1 0
    -7 5 1 1
    -5 5 1 -1
    -5 5 1 0
    -5 5 1 1
    -3 5 1 -1
    -3 5 1 0
    -3 5 1 1
    -1 5 1 -1
    -1 5 1 0
    -1 5 1 1
    1 5 1 -1
    1 5 1 0
    1 5 1 1
    3 5 1 -1
    3 5 1 0
    3 5 1 1
    5 5 1 -1
    5 5 1 0
    5 5 1 1
    7 5 1 -1
    7 5 1 0
    7 5 1 1
    9 5 1 -1
    9 5 1 0
    9 5 1 1
    11 5 1 -1
    11 5 1 0
    11 5 1 1
    13 5 1 -1
    13 5 1 0
    13 5 1 1
    15 5 1 -1
    15 5 1 0
    15 5 1 1
    17 5 1 -1
    17 5 1 0
    17 5 1 1
    19 5 1 -1
    19 5 1 0
    21 5 1 -1
    -18 6 1 -1
    -16 6 1 -1
    -16 6 1 0
    -14 6 1 -1
    -14 6 1 0
    -14 6 1 1
    -12 6 1 -1
    -12 6 1 0
    -12 6 1 1
    -10 6 1 -1
    -10 6 1 0
    -10 6 1 1
    -8 6 1 -1
    -8 6 1 0
    -8 6 1 1
    -6 6 1 -1
    -6 6 1 0
    -6 6 1 1
    -4 6 1 -1
    -4 6 1 0
    -4 6 1 1
    -2 6 1 -1
    -2 6 1 0
    -2 6 1 1
    0 6 1 -1
    0 6 1 0
    0 6 1 1
    2 6 1 -1
    2 6 1 0
    2 6 1 1
    4 6 1 -1
    4 6 1 0
    4 6 1 1
    6 6 1 -1
    6 6 1 0
    6 6 1 1
    8 6 1 -1
    8 6 1 0
    8 6 1 1
    10 6 1 -1
    10 6 1 0
    10 6 1 1
    12 6 1 -1
    12 6 1 0
    12 6 1 1
    14 6 1 -1
    14 6 1 0
    14 6 1 1
    16 6 1 -1
    16 6 1 0
    18 6 1 -1
    -15 7 1 -1
    -13 7 1 -1
    -11 7 1 -1
    -11 7 1 0
    -9 7 1 -1
    -9 7 1 0
    -7 7 1 -1
    -7 7 1 0
    -7 7 1 1
    -5 7 1 -1
    -5 7 1 0
    -5 7 1 1
    -3 7 1 -1
    -3 7 1 0
    -3 7 1 1
    -1 7 1 -1
    -1 7 1 0
    -1 7 1 1
    1 7 1 -1
    1 7 1 0
    1 7 1 1
    3 7 1 -1
    3 7 1 0
    3 7 1 1
    5 7 1 -1
    5 7 1 0
    5 7 1 1
    7 7 1 -1
    7 7 1 0
    7 7 1 1
    9 7 1 -1
    9 7 1 0
    9 7 1 1
    11 7 1 -1
    11 7 1 0
    13 7 1 -1
    15 7 1 -1
    -10 8 1 -1
    -8 8 1 -1
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    -7 1 5 0
    -5 1 5 0
    -3 1 5 0
    -3 1 5 1
    -1 1 5 0
    -1 1 5 1
    1 1 5 0
    1 1 5 1
    3 1 5 0
    3 1 5 1
    5 1 5 0
    5 1 5 1
    7 1 5 0
    7 1 5 1
    9 1 5 0
    9 1 5 1
    11 1 5 0
    11 1 5 1
    13 1 5 0
    13 1 5 1
    -14 2 5 0
    -12 2 5 0
    -12 2 5 1
    -10 2 5 0
    -10 2 5 1
    -8 2 5 0
    -8 2 5 1
    -6 2 5 0
    -6 2 5 1
    -4 2 5 0
    -4 2 5 1
    -2 2 5 -1
    -2 2 5 0
    -2 2 5 1
    0 2 5 -1
    0 2 5 0
    0 2 5 1
    2 2 5 -1
    2 2 5 0
    2 2 5 1
    4 2 5 -1
    4 2 5 0
    4 2 5 1
    6 2 5 -1
    6 2 5 0
    6 2 5 1
    8 2 5 -1
    8 2 5 0
    8 2 5 1
    10 2 5 -1
    10 2 5 0
    10 2 5 1
    12 2 5 -1
    12 2 5 0
    12 2 5 1
    -11 3 5 -1
    -11 3 5 0
    -9 3 5 -1
    -9 3 5 0
    -9 3 5 1
    -7 3 5 -1
    -7 3 5 0
    -7 3 5 1
    -5 3 5 -1
    -5 3 5 0
    -5 3 5 1
    -3 3 5 -1
    -3 3 5 0
    -3 3 5 1
    -1 3 5 -1
    -1 3 5 0
    -1 3 5 1
    1 3 5 -1
    1 3 5 0
    1 3 5 1
    3 3 5 -1
    3 3 5 0
    3 3 5 1
    5 3 5 -1
    5 3 5 0
    5 3 5 1
    7 3 5 -1
    7 3 5 0
    7 3 5 1
    9 3 5 -1
    9 3 5 0
    9 3 5 1
    11 3 5 -1
    11 3 5 0
    -10 4 5 -1
    -8 4 5 -1
    -8 4 5 0
    -6 4 5 -1
    -6 4 5 0
    -4 4 5 -1
    -4 4 5 0
    -4 4 5 1
    -2 4 5 -1
    -2 4 5 0
    -2 4 5 1
    0 4 5 -1
    0 4 5 0
    0 4 5 1
    2 4 5 -1
    2 4 5 0
    2 4 5 1
    4 4 5 -1
    4 4 5 0
    4 4 5 1
    6 4 5 -1
    6 4 5 0
    8 4 5 -1
    8 4 5 0
    10 4 5 -1
    -5 5 5 -1
    -3 5 5 -1
    -1 5 5 -1
    1 5 5 -1
    3 5 5 -1
    5 5 5 -1
    -6 0 6 0
    -4 0 6 0
    -2 0 6 0
    0 0 6 0
    0 0 6 1
    2 0 6 0
    2 0 6 1
    4 0 6 0
    4 0 6 1
    6 0 6 1
    -5 1 6 0
    -3 1 6 0
    -3 1 6 1
    -1 1 6 -1
    -1 1 6 0
    -1 1 6 1
    1 1 6 -1
    1 1 6 0
    1 1 6 1
    3 1 6 -1
    3 1 6 0
    3 1 6 1
    5 1 6 -1
    5 1 6 0
    -4 2 6 -1
    -2 2 6 -1
    0 2 6 -1
    0 2 6 0
    2 2 6 -1
    2 2 6 0
    4 2 6 -1
_refine_special_details  ?

_reflns_number_total     1914
_reflns_number_gt     1327
_reflns_threshold_expression     'I>3\s(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.1124
_refine_ls_R_factor_gt     0.0730
_refine_ls_wR_factor_gt     0.0610
_refine_ls_wR_factor_ref     0.0651
_refine_ls_goodness_of_fit_ref     2.30
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     1914
_refine_ls_number_parameters     157
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_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     0.0004
_refine_ls_shift/su_mean     0.0000
_refine_diff_density_max     1.07
_refine_diff_density_min     -0.80
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?

loop_
_reflns_class_code
_reflns_class_description
_reflns_class_R_factor_gt
_reflns_class_wR_factor_all
Main 'Main reflections'      0.053 0.051
Sat1 '1st-order satellites'  0.101 0.092

loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Na 0.036 0.025 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
    O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
    Si 0.082 0.070 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
_computing_data_collection     'STOE X-AREA'
_computing_cell_refinement     'STOE X-AREA'
_computing_data_reduction     'STOE X-RED'
_computing_structure_solution     'SIR97'
_computing_structure_refinement     '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material     '(Jana2000; Petricek and Dusek, 2000)'
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 0.13414(6) 0.3581(2) 0.2013(3) 0.0218(4) Uani d . 1 . .
    Si Si2 0 0.1359(3) 0.1855(4) 0.0177(5) Uani d . 1 . .
    O O1 0.35972(18) 0.0666(5) 0.1199(7) 0.0283(11) Uani d . 1 . .
    O O2 0.19026(14) 0.1984(4) 0.2567(7) 0.0216(10) Uani d . 1 . .
    O O3 -0.0137(3) -0.0607(8) 0.3781(10) 0.0303(17) Uani d . 1 . .
    O O4 0.06199(17) 0.2664(7) 0.2426(8) 0.0273(12) Uani d . 1 . .
    Na Na1 0.29570(9) 0.3515(3) 0.2653(4) 0.0263(5) 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 0.0243(6) 0.0201(6) 0.0208(6) -0.0023(6) 0.0034(6) -0.0010(6) Si
    Si2 0.0217(9) 0.0184(8) 0.0130(11) 0.0008(8) 0.0016(10) 0.0005(9) Si
    O1 0.040(2) 0.0226(17) 0.0225(18) 0.0010(15) 0.0030(15) -0.0010(15) O
    O2 0.0310(17) 0.0210(14) 0.0129(19) 0.0032(12) -0.0023(16) -0.0020(13) O
    O3 0.052(3) 0.027(3) 0.012(3) -0.009(2) 0.001(2) 0.005(2) O
    O4 0.0260(16) 0.028(2) 0.028(2) -0.0037(16) 0.000(2) 0.004(2) O
    Na1 0.0372(11) 0.0234(7) 0.0184(9) -0.0012(9) 0.0011(9) -0.0022(9) Na
loop_
    _atom_site_Fourier_wave_vector_seq_id
    _atom_site_Fourier_wave_vector_x
    _atom_site_Fourier_wave_vector_y
    _atom_site_Fourier_wave_vector_z
    1 0.00000 0.56200 0.00000

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
    Si2x1 Si2 x 1
    Si2y1 Si2 y 1
    Si2z1 Si2 z 1
    O1x1  O1  x 1
    O1y1  O1  y 1
    O1z1  O1  z 1
    O2x1  O2  x 1
    O2y1  O2  y 1
    O2z1  O2  z 1
    O4x1  O4  x 1
    O4y1  O4  y 1
    O4z1  O4  z 1
    Na1x1 Na1 x 1
    Na1y1 Na1 y 1
    Na1z1 Na1 z 1

loop_
    _atom_site_displace_Fourier_param_id
    _atom_site_displace_Fourier_param_cos
    _atom_site_displace_Fourier_param_sin
    Si1x1 -0.00202(11) 0.00759(9)
    Si1y1 0.0204(3) -0.0107(3)
    Si1z1 0.0049(7) 0.0053(6)
    Si2x1 0.00632(15) -0.00209(13)
    Si2y1 0 0
    Si2z1 0 0
    O1x1  0.0040(3) 0.0054(3)
    O1y1  -0.0216(8) -0.0054(8)
    O1z1  0.0019(13) -0.0061(13)
    O2x1  0.0012(3) 0.0134(2)
    O2y1  0.0047(8) 0.0010(7)
    O2z1  -0.0044(13) 0.0040(12)
    O4x1  -0.0024(3) 0.0126(2)
    O4y1  0.0401(11) -0.0497(9)
    O4z1  0.0105(14) -0.0046(16)
    Na1x1 -0.00296(17) 0.01285(14)
    Na1y1 -0.0001(5) -0.0007(5)
    Na1z1 -0.0020(9) 0.0007(7)

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
    O1U111  O1  U11 1
    O1U221  O1  U22 1
    O1U331  O1  U33 1
    O1U121  O1  U12 1
    O1U131  O1  U13 1
    O1U231  O1  U23 1
    O2U111  O2  U11 1
    O2U221  O2  U22 1
    O2U331  O2  U33 1
    O2U121  O2  U12 1
    O2U131  O2  U13 1
    O2U231  O2  U23 1
    O4U111  O4  U11 1
    O4U221  O4  U22 1
    O4U331  O4  U33 1
    O4U121  O4  U12 1
    O4U131  O4  U13 1
    O4U231  O4  U23 1
    Na1U111 Na1 U11 1
    Na1U221 Na1 U22 1
    Na1U331 Na1 U33 1
    Na1U121 Na1 U12 1
    Na1U131 Na1 U13 1
    Na1U231 Na1 U23 1

loop_
    _atom_site_U_Fourier_param_id
    _atom_site_U_Fourier_param_cos
    _atom_site_U_Fourier_param_sin
    Si1U111 0.0086(11) 0.0023(9)
    Si1U221 -0.0009(11) 0.0000(10)
    Si1U331 0.0049(16) 0.0158(14)
    Si1U121 -0.0017(8) 0.0025(9)
    Si1U131 0.0104(13) 0.0055(10)
    Si1U231 -0.0044(10) 0.0011(11)
    O1U111  0.003(3) -0.015(3)
    O1U221  0.001(3) -0.007(3)
    O1U331  -0.005(5) -0.019(4)
    O1U121  -0.006(2) -0.002(2)
    O1U131  0.002(3) -0.003(3)
    O1U231  0.003(3) 0.001(3)
    O2U111  0.007(3) -0.006(2)
    O2U221  -0.003(3) -0.004(3)
    O2U331  0.013(5) -0.004(4)
    O2U121  -0.001(2) -0.005(2)
    O2U131  0.012(3) 0.001(3)
    O2U231  0.000(2) -0.002(2)
    O4U111  0.006(3) -0.004(3)
    O4U221  -0.008(4) 0.006(4)
    O4U331  -0.014(5) 0.008(5)
    O4U121  0.003(3) 0.002(3)
    O4U131  0.003(4) -0.007(3)
    O4U231  0.002(4) 0.016(3)
    Na1U111 0.015(2) 0.0038(15)
    Na1U221 0.0002(17) 0.0016(15)
    Na1U331 0.000(3) -0.004(2)
    Na1U121 -0.0027(14) -0.0008(13)
    Na1U131 0.006(2) 0.0039(14)
    Na1U231 -0.0004(14) -0.0012(15)

loop_
    _atom_site_occ_special_func_atom_site_label
    _atom_site_occ_special_func_crenel_c
    _atom_site_occ_special_func_crenel_w
    Si2 0.3276(17) 0.5
    O3 0.2172(17) 0.5

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 O1 . 7_555 yes 1.723(8) 1.603(8) 1.664(8)
    Si1 O1 . 6_555 yes 1.665(7) 1.583(7) 1.628(7)
    Si1 O2 . . yes 1.582(6) 1.567(7) 1.575(7)
    Si1 O4 . . yes 1.642(7) 1.591(7) 1.615(7)
    Si2 O3 . . yes 1.633(6) 1.599(6) 1.608(6)
    Si2 O3 . 3_555 yes 2.847(6) 2.847(6) 2.847(6)
    Si2 O3 . 3_556 yes 2.236(6) 2.236(6) 2.236(6)
    Si2 O3 . 4_554 yes 1.631(6) 1.598(5) 1.607(5)
    Si2 O4 . . yes 1.641(7) 1.538(8) 1.594(7)
    Si2 O4 . 2_555 yes 1.619(8) 1.563(8) 1.589(8)
    Na1 O1 . . yes 2.429(8) 2.339(8) 2.384(7)
    Na1 O2 . . yes 2.416(7) 2.328(7) 2.372(7)
    Na1 O2 . 7_555 yes 2.643(9) 2.579(8) 2.610(8)
    Na1 O2 . 7_556 yes 2.430(9) 2.359(9) 2.395(8)
    Na1 O2 . 6_555 yes 2.326(7) 2.256(7) 2.291(7)
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
    _geom_angle_max
    _geom_angle_min
    _geom_angle_av
    O1 Si1 O1 7_555 . 7_556 yes 154.7(3) 152.5(3) 153.7(3)
    O1 Si1 O1 7_555 . 6_555 yes 106.5(4) 104.2(4) 105.3(4)
    O1 Si1 O2 7_555 . . yes 109.3(4) 105.9(4) 107.5(4)
    O1 Si1 O4 7_555 . . yes 109.5(4) 105.9(4) 107.6(4)
    O1 Si1 O4 7_555 . 4_564 yes 43.4(3) 39.0(3) 40.9(3)
    O1 Si1 O1 6_555 . 7_555 yes 106.5(4) 104.2(4) 105.3(4)
    O1 Si1 O1 6_555 . 7_556 yes 50.6(3) 46.8(3) 48.9(3)
    O1 Si1 O2 6_555 . . yes 115.7(4) 112.0(4) 113.9(4)
    O1 Si1 O4 6_555 . . yes 110.2(4) 106.2(4) 108.2(4)
    O1 Si1 O4 6_555 . 4_564 yes 81.2(3) 76.5(3) 78.5(3)
    O2 Si1 O4 . . . yes 117.3(4) 110.5(4) 113.8(4)
    O2 Si1 O4 . . 4_564 yes 151.2(3) 144.6(3) 147.9(3)
    O4 Si1 O4 . . 4_564 yes 89.0(3) 86.3(3) 87.5(3)
    O3 Si2 O3 . . 3_555 yes 117.2(2) 117.2(2) 117.2(2)
    O3 Si2 O3 . . 3_556 yes 43.5(2) 43.5(2) 43.5(2)
    O3 Si2 O3 . . 4_554 yes 108.1(3) 104.9(3) 107.2(3)
    O3 Si2 O4 . . . yes 118.7(4) 104.3(4) 109.4(4)
    O3 Si2 O4 . . 3_555 yes 73.0(2) 71.2(2) 71.8(2)
    O3 Si2 O4 . . 2_555 yes 115.9(4) 98.3(4) 109.8(4)
    O3 Si2 O3 3_555 . . yes 117.2(2) 117.2(2) 117.2(2)
    O3 Si2 O3 3_555 . 3_556 yes 151.5(2) 151.5(2) 151.5(2)
    O3 Si2 O4 3_555 . . yes 100.0(3) 100.0(3) 100.0(3)
    O3 Si2 O4 3_555 . 3_555 yes 48.22(17) 48.22(17) 48.22(17)
    O3 Si2 O4 3_555 . 2_555 yes 114.1(3) 114.1(3) 114.1(3)
    O3 Si2 O3 3_556 . . yes 43.5(2) 43.5(2) 43.5(2)
    O3 Si2 O3 3_556 . 3_555 yes 151.5(2) 151.5(2) 151.5(2)
    O3 Si2 O4 3_556 . . yes 80.9(4) 80.9(4) 80.9(4)
    O3 Si2 O4 3_556 . 3_555 yes 116.3(2) 116.3(2) 116.3(2)
    O3 Si2 O4 3_556 . 2_555 yes 91.9(4) 91.9(4) 91.9(4)
    O3 Si2 O3 4_554 . . yes 108.1(3) 104.9(3) 107.2(3)
    O3 Si2 O4 4_554 . . yes 119.5(4) 108.4(4) 112.0(4)
    O3 Si2 O4 4_554 . 3_555 yes 37.0(2) 32.7(2) 35.7(2)
    O3 Si2 O4 4_554 . 2_555 yes 110.3(4) 104.3(4) 108.4(4)
    O4 Si2 O4 . . 3_555 yes 141.7(3) 122.2(3) 129.7(3)
    O4 Si2 O4 . . 2_555 yes 109.9(4) 108.7(4) 109.5(4)
    O4 Si2 O4 2_555 . . yes 109.9(4) 108.7(4) 109.5(4)
    O4 Si2 O4 2_555 . 3_555 yes 124.1(3) 104.4(3) 117.0(3)
    O1 Na1 O2 . . . yes 103.5(3) 95.9(3) 99.6(3)
    O1 Na1 O2 . . 7_555 yes 63.6(2) 62.0(2) 62.9(2)
    O1 Na1 O2 . . 7_556 yes 98.9(3) 95.8(3) 97.3(3)
    O1 Na1 O2 . . 6_555 yes 143.7(3) 122.5(3) 133.3(3)
    O2 Na1 O2 . . 7_555 yes 92.7(3) 91.2(3) 91.9(3)
    O2 Na1 O2 . . 7_556 yes 93.9(3) 93.6(3) 93.8(3)
    O2 Na1 O2 . . 6_555 yes 130.8(3) 113.0(3) 121.9(3)
    O2 Na1 O2 7_555 . . yes 92.7(3) 91.2(3) 91.9(3)
    O2 Na1 O2 7_555 . 7_556 yes 160.7(3) 159.3(3) 160.0(3)
    O2 Na1 O2 7_555 . 6_555 yes 94.7(3) 92.3(3) 93.6(3)
    O2 Na1 O2 7_556 . . yes 93.9(3) 93.6(3) 93.8(3)
    O2 Na1 O2 7_556 . 7_555 yes 160.7(3) 159.3(3) 160.0(3)
    O2 Na1 O2 7_556 . 6_555 yes 100.5(3) 98.6(3) 99.5(3)
    O2 Na1 O2 6_555 . . yes 130.8(3) 113.0(3) 121.9(3)
    O2 Na1 O2 6_555 . 7_555 yes 94.7(3) 92.3(3) 93.6(3)
    O2 Na1 O2 6_555 . 7_556 yes 100.5(3) 98.6(3) 99.5(3)

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