#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017063.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_9017063
loop_
_publ_author_name
'Nagashima, M.'
'Armbruster, T.'
'Kolitsch, U.'
'Pettke, T.'
_publ_section_title
;
 The relation between Li <-> Na substitution and hydrogen bonding in five-periodic
 single-chain silicates nambulite and marsturite: A single-crystal X-ray study
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1462
_journal_page_last               1470
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Gozaisho mine, Iwaki, Japan'
_chemical_formula_sum
'Ca0.212 H Li0.276 Mg0.22 Mn3.568 Na0.724 O15 Si5'
_chemical_name_mineral           Natronambulite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.876
_cell_angle_beta                 94.846
_cell_angle_gamma                106.650
_cell_length_a                   7.6115
_cell_length_b                   11.7340
_cell_length_c                   6.7324
_cell_formula_units_Z            2
_cell_volume                     572.278
_database_code_amcsd             0020224
_exptl_crystal_density_diffrn    3.539
_cod_data_source_file            inputs/fixed/downloads/05/05784.cif
_cod_data_source_block           05784
_cod_original_formula_sum        'Na.724 Li.276 Mn3.568 Mg.22 Ca.212 Si5 O15 H'
_cod_database_code               9017063
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
NaM5 0.67662 0.14334 0.37012 0.72400 0.01860
LiM5 0.64510 0.11230 0.32800 0.27600 0.01860
MnM1 0.59207 0.65370 0.06309 1.00000 0.00988
MnM2 0.80995 0.94141 0.12595 1.00000 0.00992
MnM3 0.04032 0.23520 0.17572 0.78000 0.00907
MgM3 0.04032 0.23520 0.17572 0.22000 0.00907
MnM4 0.24236 0.51541 0.26632 0.78800 0.01396
Ca4 0.24236 0.51541 0.26632 0.21200 0.01396
Si1 0.27118 0.05933 0.35868 1.00000 0.00779
Si2 0.46769 0.32896 0.42677 1.00000 0.00794
Si3 0.81426 0.45278 0.21928 1.00000 0.00730
Si4 0.00041 0.72396 0.30440 1.00000 0.00734
Si5 0.34520 0.85400 0.12056 1.00000 0.00749
O1 0.18836 0.00843 0.56095 1.00000 0.01305
O2 0.11946 0.06725 0.18303 1.00000 0.00978
O3 0.42790 0.18450 0.42510 1.00000 0.01650
O4 0.32721 0.35159 0.25068 1.00000 0.01014
O5 0.52935 0.61187 0.35476 1.00000 0.01261
O6 0.68649 0.37629 0.38082 1.00000 0.01264
O7 0.97520 0.39628 0.17223 1.00000 0.01464
O8 0.67927 0.46847 0.03237 1.00000 0.01050
O9 0.92518 0.58268 0.33770 1.00000 0.01334
O10 0.87607 0.76526 0.13216 1.00000 0.00959
O11 -0.01209 0.20530 0.48146 1.00000 0.01360
O12 0.21059 0.74522 0.23715 1.00000 0.01179
O13 0.53060 0.82388 0.07655 1.00000 0.01090
O14 0.77051 0.11940 0.07460 1.00000 0.01116
O15 0.39211 0.97274 0.28226 1.00000 0.01218
H1 0.11200 -0.07490 0.54400 0.70000 0.05000
H11 -0.05300 0.11788 0.47100 0.30000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020224
