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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000487
loop_
_publ_author_name
'Ghose, S.'
'Wan, C.'
_publ_section_title
;
 Structural chemistry of borosilicates, part II: Searlesite, NaBSi2O5(OH):
 Absolute configuration, hydrogen locations, and refinement of the structure
 Note: unable to reproduce any of the reported bond lengths
;
_journal_name_full               'American Mineralogist'
_journal_page_first              123
_journal_page_last               129
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum            'B H2 Na O7 Si2'
_chemical_name_mineral           Searlesite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.95
_cell_angle_gamma                90
_cell_length_a                   7.9814
_cell_length_b                   7.0657
_cell_length_c                   4.9054
_cell_formula_units_Z            2
_cell_volume                     275.979
_database_code_amcsd             0000498
_exptl_crystal_density_diffrn    2.455
_cod_original_formula_sum        'Na B Si2 O7 H2'
_cod_database_code               9000487
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.43900 0.00000 0.98120 0.02105
B 0.35140 0.79840 0.39840 0.00770
Si1 0.13465 0.41571 0.21207 0.00635
Si2 0.08340 0.98671 0.31053 0.00559
O1 0.16510 0.19030 0.24920 0.01659
O2 0.08510 0.46100 0.89310 0.01102
O3 0.22020 0.83140 0.25660 0.01381
O4 0.31140 0.51100 0.30870 0.00963
O5 0.02220 0.98420 0.61770 0.01431
O6 0.36040 0.72610 0.69530 0.01381
O7 0.48580 0.25630 0.70050 0.01178
H1 0.26700 0.69900 0.76900 -0.01140
H2 0.57800 0.42400 0.41600 -0.00633
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000498
