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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/9/00/23/9002347.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_9002347
loop_
_publ_author_name
'Jacobsen, S. D.'
'Smyth, J. R.'
'Swope, R. J.'
'Sheldon, R. I.'
_publ_section_title
;
 Two proton positions in the very strong hydrogen bond of serandite,
 NaMn2[Si3O8(OH)]
 Sample: neutron
;
_journal_name_full               'American Mineralogist'
_journal_page_first              745
_journal_page_last               752
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'H Mn1.924 Na O9 Si3'
_chemical_name_mineral           Serandite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.465
_cell_angle_beta                 94.037
_cell_angle_gamma                102.844
_cell_length_a                   7.7163
_cell_length_b                   6.9116
_cell_length_c                   6.7368
_cell_formula_units_Z            2
_cell_volume                     349.324
_database_code_amcsd             0002431
_exptl_crystal_density_diffrn    3.403
_cod_original_formula_sum        'Na Mn1.924 Si3 H O9'
_cod_database_code               9002347
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na 0.55570 0.25530 0.35290 1.00000 ?
Mn1 0.85310 0.59450 0.13490 0.94100 ?
Mn2 0.84910 0.08400 0.13290 0.98300 ?
Si1 0.21510 0.40170 0.34240 1.00000 ?
Si2 0.20590 0.95110 0.35120 1.00000 ?
Si3 0.45430 0.73700 0.14280 1.00000 ?
H1 0.14820 0.63740 0.54980 0.84200 ?
H2 0.15180 0.68720 0.54830 0.15800 0.01500
O1 0.66430 0.79430 0.11380 1.00000 ?
O2 0.32260 0.70650 0.94350 1.00000 ?
O3 0.17880 0.49260 0.55540 1.00000 ?
O4 0.15980 0.84430 0.55720 1.00000 ?
O5 0.06140 0.39120 0.16710 1.00000 ?
O6 0.05190 0.89120 0.17240 1.00000 ?
O7 0.40710 0.53350 0.27720 1.00000 ?
O8 0.39720 0.90670 0.28660 1.00000 ?
O9 0.25930 0.18880 0.39310 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002431
