#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017061.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_9017061
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        'Fianel mine, Grisons, Switzerland'
_chemical_formula_sum            'Ca0.1 Li0.725 Mg0.19 Mn3.71 Na0.275 O15 Si5'
_chemical_name_mineral           Nambulite
_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                93.024
_cell_angle_beta                 95.147
_cell_angle_gamma                106.266
_cell_length_a                   7.5391
_cell_length_b                   11.7475
_cell_length_c                   6.7137
_cell_formula_units_Z            2
_cell_volume                     566.611
_database_code_amcsd             0020222
_exptl_crystal_density_diffrn    3.542
_cod_data_source_file            inputs/fixed/downloads/05/05782.cif
_cod_data_source_block           05782
_cod_original_formula_sum        '(Na.275 Li.725) Mn3.71 Mg.19 Ca.1 Si5 O15'
_cod_database_code               9017061
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 0.67260 0.11080 0.36280 0.27500 0.05500
LiM5 0.67260 0.11080 0.36280 0.72500 0.05500
MnM1 0.59457 0.65350 0.06068 1.00000 0.00995
MnM2 0.81481 0.94088 0.12908 1.00000 0.01211
MnM3 0.03859 0.23512 0.18048 0.81000 0.00978
MgM3 0.03859 0.23512 0.18048 0.19000 0.00978
MnM4 0.24687 0.51374 0.26525 0.90000 0.01218
CaM4 0.24687 0.51374 0.26525 0.10000 0.01218
Si1 0.28019 0.05957 0.35765 1.00000 0.00960
Si2 0.47475 0.32697 0.42820 1.00000 0.00699
Si3 0.81894 0.45595 0.22172 1.00000 0.00653
Si4 0.00894 0.72550 0.30111 1.00000 0.00798
Si5 0.35105 0.85360 0.11409 1.00000 0.00694
O1 0.19910 0.00960 0.56080 1.00000 0.01490
O2 0.12050 0.06820 0.18610 1.00000 0.01200
O3 0.44680 0.18300 0.41730 1.00000 0.01270
O4 0.32880 0.34970 0.25440 1.00000 0.00930
O5 0.52900 0.61650 0.35200 1.00000 0.01170
O6 0.69410 0.38390 0.38790 1.00000 0.01320
O7 0.97970 0.39760 0.17370 1.00000 0.01240
O8 0.68060 0.47080 0.03390 1.00000 0.00980
O9 0.93300 0.58590 0.33630 1.00000 0.01380
O10 0.88130 0.76710 0.13070 1.00000 0.01030
O11 -0.02410 0.20260 0.48270 1.00000 0.01570
O12 0.21780 0.74570 0.22820 1.00000 0.01430
O13 0.53760 0.82330 0.06930 1.00000 0.01200
O14 0.76530 0.11960 0.08470 1.00000 0.01090
O15 0.39960 0.97280 0.27530 1.00000 0.01370
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020222
