#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005587.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_9005587
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: 103
;
_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
;Al1.68 F1.29 Fe1.26 H0.15 K0.98 Li0.62 Mg0.02 Mn0.05 Na0.04 O10.71 Si3.22
 Ti0.03
;
_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                   5.316
_cell_length_b                   5.316
_cell_length_c                   29.846
_cell_volume                     730.444
_database_code_amcsd             0006977
_exptl_crystal_density_diffrn    3.071
_cod_original_formula_sum
'Si3.22 Al1.68 Ti.03 Fe1.26 Mg.02 Mn.05 Li.62 K.98 Na.04 O10.71 F1.29 H.15'
_cod_database_code               9005587
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
SiT1 0.21670 0.78470 0.90845 0.80500 0.00849 Si 0
AlT1 0.21670 0.78470 0.90845 0.19500 0.00849 Al 0
SiT2 0.54460 0.44860 0.90954 0.80500 0.00811 Si 0
AlT2 0.54460 0.44860 0.90954 0.19500 0.00811 Al 0
TiM1 0.88800 0.44400 0.00000 0.01000 0.01343 Ti 0
AlM1 0.88800 0.44400 0.00000 0.30000 0.01343 Al 0
FeM1 0.88800 0.44400 0.00000 0.42000 0.01343 Fe 0
MgM1 0.88800 0.44400 0.00000 0.00670 0.01343 Mg 0
MnM1 0.88800 0.44400 0.00000 0.01670 0.01343 Mn 0
LiM1 0.88800 0.44400 0.00000 0.20670 0.01343 Li 0
TiM2 0.22690 0.11340 0.00000 0.01000 0.01267 Ti 0
AlM2 0.22690 0.11340 0.00000 0.30000 0.01267 Al 0
FeM2 0.22690 0.11340 0.00000 0.42000 0.01267 Fe 0
MgM2 0.22690 0.11340 0.00000 0.00670 0.01267 Mg 0
MnM2 0.22690 0.11340 0.00000 0.01670 0.01267 Mn 0
LiM2 0.22690 0.11340 0.00000 0.20670 0.01267 Li 0
TiM3 0.55220 0.77610 0.00000 0.01000 0.00887 Ti 0
AlM3 0.55220 0.77610 0.00000 0.30000 0.00887 Al 0
FeM3 0.55220 0.77610 0.00000 0.42000 0.00887 Fe 0
MgM3 0.55220 0.77610 0.00000 0.00670 0.00887 Mg 0
MnM3 0.55220 0.77610 0.00000 0.01670 0.00887 Mn 0
LiM3 0.55220 0.77610 0.00000 0.20670 0.00887 Li 0
K 0.88250 0.11750 0.83333 0.98000 0.03040 K 0
Na 0.88250 0.11750 0.83333 0.04000 0.03040 Na 0
O1 0.22700 0.79200 0.96370 1.00000 0.01646 O 0
O2 0.53780 0.43840 0.96460 1.00000 0.02153 O 0
O3 0.36380 0.10900 0.88778 1.00000 0.02153 O 0
O4 0.89200 0.60360 0.89028 1.00000 0.01900 O 0
O5 0.39460 0.63790 0.88980 1.00000 0.01646 O 0
O6 0.92200 0.11000 0.96585 0.28000 0.03040 O 0
O-H 0.92200 0.11000 0.96585 0.07500 0.03040 O 1
F 0.92200 0.11000 0.96585 0.64500 0.03040 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
;
2023-05-21T08:52:59+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
;
2024-08-02T12:21:00+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 0006977
