#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017062.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_9017062
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
'Ca0.05 H Li0.821 Mg0.26 Mn3.69 Na0.179 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                93.057
_cell_angle_beta                 95.147
_cell_angle_gamma                106.240
_cell_length_a                   7.5372
_cell_length_b                   11.7267
_cell_length_c                   6.7078
_cell_formula_units_Z            2
_cell_volume                     565.017
_database_code_amcsd             0020223
_exptl_crystal_density_diffrn    3.540
_cod_data_source_file            inputs/fixed/downloads/05/05783.cif
_cod_data_source_block           05783
_cod_original_formula_sum        '(Na.179 Li.821) Mn3.69 Mg.26 Ca.05 Si5 O15 H'
_cod_database_code               9017062
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 0.66650 0.12020 0.34880 0.17900 0.04320
LiM5 0.66650 0.12020 0.34880 0.82100 0.04320
MnM1 0.59473 0.65395 0.06110 1.00000 0.00945
MnM2 0.81507 0.94164 0.12933 1.00000 0.00930
MnM3 0.03828 0.23486 0.17946 0.74000 0.00942
MgM3 0.03828 0.23486 0.17946 0.26000 0.00942
MnM4 0.24670 0.51372 0.26589 0.95000 0.01148
CaM4 0.24670 0.51372 0.26589 0.05000 0.01148
Si1 0.27910 0.05960 0.35814 1.00000 0.00649
Si2 0.47395 0.32678 0.42779 1.00000 0.00658
Si3 0.81858 0.45512 0.22094 1.00000 0.00666
Si4 0.00911 0.72515 0.30072 1.00000 0.00685
Si5 0.35079 0.85358 0.11427 1.00000 0.00665
O1 0.20002 0.00859 0.56108 1.00000 0.01170
O2 0.12134 0.06896 0.18570 1.00000 0.00900
O3 0.44631 0.18254 0.41720 1.00000 0.01050
O4 0.32764 0.34914 0.25387 1.00000 0.00910
O5 0.53014 0.61611 0.35240 1.00000 0.01070
O6 0.69321 0.38359 0.38780 1.00000 0.01140
O7 0.97941 0.39692 0.17340 1.00000 0.01270
O8 0.67970 0.46980 0.03350 1.00000 0.01030
O9 0.93241 0.58563 0.33680 1.00000 0.01260
O10 0.88200 0.76755 0.13040 1.00000 0.00960
O11 -0.02270 0.20339 0.48250 1.00000 0.01470
O12 0.21798 0.74572 0.22990 1.00000 0.01130
O13 0.53802 0.82382 0.07060 1.00000 0.00970
O14 0.76642 0.12076 0.08387 1.00000 0.01000
O15 0.39871 0.97295 0.27330 1.00000 0.01140
H11 -0.10700 0.12420 0.49400 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020223
