#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010296.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_9010296
loop_
_publ_author_name
'Brigatti, M. F.'
'Mottana, A.'
'Malferrari, D.'
'Cibin, G.'
_publ_section_title
;
 Crystal structure and chemical composition of Li-, Fe-, and Mn-rich micas
 Sample: Boise
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1395
_journal_page_last               1400
_journal_paper_doi               10.2138/am.2007.2497
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source
'Sawtooth Mountains, Boise county, Idaho, USA'
_chemical_formula_sum
;Al1.79 F1.88 Fe0.46 H0.12 K0.92 Li1.06 Mg0.03 Mn0.52 Na0.05 O10.12 Rb0.02
 Si3.12 Ti0.02
;
_chemical_name_mineral           Masutomilite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.818
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2984
_cell_length_b                   9.1461
_cell_length_c                   10.0966
_cell_volume                     480.583
_database_code_amcsd             0004418
_exptl_crystal_density_diffrn    3.012
_cod_original_formula_sum
;Si3.12 Al1.79 Li1.06 Fe.46 Mn.52 Mg.03 Ti.02 K.92 Na.05 Rb.02 O10.12 (F1.88
 H.12)
;
_cod_database_code               9010296
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+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
_atom_site_type_symbol
_atom_site_attached_hydrogens
SiT1 0.07450 0.16990 0.22750 0.78000 0.01100 Si 0
AlT1 0.07450 0.16990 0.22750 0.22000 0.01100 Al 0
SiT11 0.58520 0.33280 0.22730 0.78000 0.01100 Si 0
AlT11 0.58520 0.33280 0.22730 0.22000 0.01100 Al 0
LiM1 0.00000 0.99210 0.50000 0.51000 0.01200 Li 0
FeM1 0.00000 0.99210 0.50000 0.22000 0.01200 Fe 0
MnM1 0.00000 0.99210 0.50000 0.26000 0.01200 Mn 0
MgM1 0.00000 0.99210 0.50000 0.01000 0.01200 Mg 0
AlM2 0.00000 0.32310 0.50000 0.91000 0.00900 Al 0
LiM2 0.00000 0.32310 0.50000 0.05000 0.00900 Li 0
TiM2 0.00000 0.32310 0.50000 0.02000 0.00900 Ti 0
MgM2 0.00000 0.32310 0.50000 0.02000 0.00900 Mg 0
LiM3 0.50000 0.16150 0.50000 0.50000 0.01300 Li 0
FeM3 0.50000 0.16150 0.50000 0.24000 0.01300 Fe 0
MnM3 0.50000 0.16150 0.50000 0.26000 0.01300 Mn 0
KA 0.00000 0.50290 0.00000 0.92000 0.02900 K 0
NaA 0.00000 0.50290 0.00000 0.05000 0.02900 Na 0
RbA 0.00000 0.50290 0.00000 0.02000 0.02900 Rb 0
O1 0.03590 1.00250 0.17180 1.00000 0.02300 O 0
O2 0.32220 0.23980 0.17240 1.00000 0.02100 O 0
O22 0.81490 0.26160 0.15940 1.00000 0.02100 O 0
O3 0.11430 0.17540 0.39240 1.00000 0.01200 O 0
O33 0.66410 0.32720 0.39210 1.00000 0.01400 O 0
O-H4 0.10920 0.47180 0.39780 0.06000 0.01600 O 1
F4 0.10920 0.47180 0.39780 0.94000 0.01600 F 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:40:56+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:28+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004418
