#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005585.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_9005585
loop_
_publ_author_name
'Brigatti, M. F.'
'Kile, D. E.'
'Poppi, L.'
_publ_section_title
;
 Crystal structure and chemistry of lithium-bearing trioctahedral micas-3T
 Sample: 6-c
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              349
_journal_page_last               355
_journal_paper_doi               10.1127/0935-1221/2003/0015-0349
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum
'Al1.98 F1.36 Fe0.98 H0.3 K0.91 Li0.68 Mg0.03 Mn0.11 Na0.03 O10.64 Si3.11'
_chemical_name_mineral           Siderophyllite
_space_group_IT_number           151
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.309
_cell_length_b                   5.309
_cell_length_c                   29.846
_cell_volume                     728.521
_database_code_amcsd             0006975
_exptl_crystal_density_diffrn    3.006
_cod_original_formula_sum
'Al1.98 Si3.11 Fe.98 Mg.03 Mn.11 Li.68 K.91 Na.03 O10.64 F1.36 H.3'
_cod_database_code               9005585
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,y,1/3-z
-y,x-y,1/3+z
-y,-x,2/3-z
-x+y,-x,2/3+z
x,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
AlT1 0.22030 0.79260 0.91029 0.22250 0.01013
SiT1 0.22030 0.79260 0.91029 0.77750 0.01013
AlT2 0.54570 0.44790 0.90865 0.22250 0.00595
SiT2 0.54570 0.44790 0.90865 0.77750 0.00595
AlM1 0.89500 0.44770 0.00000 0.27250 0.01064
FeM1 0.89500 0.44770 0.00000 0.24500 0.01064
MgM1 0.89500 0.44770 0.00000 0.00750 0.01064
MnM1 0.89500 0.44770 0.00000 0.02750 0.01064
LiM1 0.89500 0.44770 0.00000 0.17000 0.01064
AlM2 0.23640 0.11820 0.00000 0.27250 0.00887
FeM2 0.23640 0.11820 0.00000 0.24500 0.00887
MgM2 0.23640 0.11820 0.00000 0.00750 0.00887
MnM2 0.23640 0.11820 0.00000 0.02750 0.00887
LiM2 0.23640 0.11820 0.00000 0.17000 0.00887
AlM3 0.56060 0.78030 0.00000 0.27250 0.01013
FeM3 0.56060 0.78030 0.00000 0.24500 0.01013
MgM3 0.56060 0.78030 0.00000 0.00750 0.01013
MnM3 0.56060 0.78030 0.00000 0.02750 0.01013
LiM3 0.56060 0.78030 0.00000 0.17000 0.01013
K 0.88160 0.11840 0.83333 0.91000 0.02799
Na 0.88160 0.11840 0.83333 0.03000 0.02799
O1 0.22700 0.80800 0.96380 1.00000 0.01013
O2 0.52900 0.42070 0.96500 1.00000 0.01393
O3 0.36110 0.11500 0.88682 1.00000 0.02026
O4 0.88500 0.59520 0.89099 1.00000 0.02406
O5 0.40700 0.64390 0.88990 1.00000 0.01900
O6 0.94240 0.12100 0.96610 0.17000 0.01646
O-H 0.94240 0.12100 0.96610 0.15000 0.01646
F 0.94240 0.12100 0.96610 0.68000 0.01646
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:59+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006975
