#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017064.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_9017064
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        'Molinello mine, Liguria, Italy'
_chemical_formula_sum
'Ca0.912 Fe0.11 H Li0.062 Mg0.07 Mn2.908 Na0.938 O15 Si5'
_chemical_name_mineral           Marsturite
_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                92.40
_cell_angle_beta                 94.41
_cell_angle_gamma                106.83
_cell_length_a                   7.697
_cell_length_b                   11.720
_cell_length_c                   6.771
_cell_formula_units_Z            2
_cell_volume                     581.593
_database_code_amcsd             0020225
_exptl_crystal_density_diffrn    3.469
_cod_data_source_file            inputs/fixed/downloads/05/05785.cif
_cod_data_source_block           05785
_cod_original_formula_sum
'(Na.938 Li.062) Mn2.908 Ca.912 Fe.11 Mg.07 Si5 O15 H'
_cod_database_code               9017064
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 0.67530 0.14660 0.37100 0.93800 0.02990
LiM5 0.67530 0.14660 0.37100 0.06200 0.02990
MnM1 0.59347 0.64999 0.06289 1.00000 0.01820
MnM2 0.80504 0.94011 0.12446 0.85100 0.01950
CaM2 0.80504 0.94011 0.12446 0.14900 0.01950
MnM3 0.03951 0.23533 0.17309 0.82000 0.01750
FeM3 0.03951 0.23533 0.17309 0.11000 0.01750
MgM3 0.03951 0.23533 0.17309 0.07000 0.01750
CaM4 0.23215 0.52332 0.27776 0.76300 0.02350
MnM4 0.23215 0.52332 0.27776 0.23700 0.02350
Si1 0.26700 0.05745 0.35570 1.00000 0.01850
Si2 0.45770 0.32818 0.42513 1.00000 0.01590
Si3 0.80561 0.45012 0.21690 1.00000 0.01500
Si4 -0.00550 0.72249 0.30730 1.00000 0.01640
Si5 0.34147 0.85220 0.12200 1.00000 0.01660
O1 0.18080 0.00620 0.55890 1.00000 0.02380
O2 0.11690 0.06510 0.18140 1.00000 0.02090
O3 0.41760 0.18310 0.42640 1.00000 0.02030
O4 0.32300 0.35250 0.24910 1.00000 0.01760
O5 0.53990 0.61240 0.35920 1.00000 0.02100
O6 0.67710 0.37310 0.37760 1.00000 0.01980
O7 0.95900 0.39090 0.16550 1.00000 0.02310
O8 0.67630 0.47070 0.03290 1.00000 0.01720
O9 0.92260 0.57810 0.33860 1.00000 0.02210
O10 0.87410 0.76360 0.13490 1.00000 0.01800
O11 -0.00690 0.20800 0.48100 1.00000 0.02120
O12 0.20600 0.74400 0.24110 1.00000 0.02080
O13 0.52600 0.82140 0.07840 1.00000 0.02240
O14 0.77070 0.11880 0.07130 1.00000 0.01990
O15 0.38870 0.97070 0.28390 1.00000 0.02160
H1 0.09300 -0.07400 0.53600 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020225
