#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010294.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_9010294
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: Hirukawa
;
_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
'Hirukawa mine, Ena county, Gifu prefecture, Chibu region, Japan'
_chemical_formula_sum
'Al1.56 F1.88 Fe0.38 H0.12 K0.95 Li1.44 Mg0.01 Mn0.17 Na0.05 O10.12 Si3.44'
_chemical_name_mineral           Polylithionite
_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                 100.719
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.264
_cell_length_b                   9.086
_cell_length_c                   10.099
_cell_volume                     474.594
_database_code_amcsd             0004416
_exptl_crystal_density_diffrn    2.908
_cod_original_formula_sum
'Si3.44 Al1.56 Li1.44 Fe.38 Mn.17 Mg.01 (K.95 Na.05) O10.12 (F1.88 H.12)'
_cod_database_code               9010294
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 0.07490 0.16980 0.22900 0.86000 0.01200 Si 0
AlT1 0.07490 0.16980 0.22900 0.14000 0.01200 Al 0
SiT11 0.58620 0.33310 0.22990 0.86000 0.01000 Si 0
AlT11 0.58620 0.33310 0.22990 0.14000 0.01000 Al 0
LiM1 0.00000 0.99290 0.50000 0.72000 0.01200 Li 0
FeM1 0.00000 0.99290 0.50000 0.19000 0.01200 Fe 0
MnM1 0.00000 0.99290 0.50000 0.08000 0.01200 Mn 0
MgM1 0.00000 0.99290 0.50000 0.01000 0.01200 Mg 0
AlM2 0.00000 0.32340 0.50000 1.00000 0.01000 Al 0
LiM3 0.50000 0.16130 0.50000 0.72000 0.01200 Li 0
FeM3 0.50000 0.16130 0.50000 0.19000 0.01200 Fe 0
MnM3 0.50000 0.16130 0.50000 0.09000 0.01200 Mn 0
KA 0.00000 0.50200 0.00000 0.95000 0.02800 K 0
NaA 0.00000 0.50200 0.00000 0.05000 0.02800 Na 0
O1 0.04050 1.00260 0.17100 1.00000 0.02200 O 0
O2 0.31600 0.24220 0.16930 1.00000 0.02500 O 0
O22 0.81830 0.25920 0.16270 1.00000 0.02100 O 0
O3 0.11730 0.17600 0.39210 1.00000 0.01400 O 0
O33 0.66180 0.32700 0.39300 1.00000 0.01800 O 0
O-H4 0.10900 0.47150 0.39870 0.06000 0.01800 O 1
F4 0.10900 0.47150 0.39870 0.94000 0.01800 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:52:28+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 0004416
