#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009229.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_9009229
loop_
_publ_author_name
'Swanson, T. H.'
'Bailey, S. W.'
_publ_section_title
;
 Redetermination of the lepidolite-2M_1 structure
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              81
_journal_page_last               90
_journal_paper_doi               10.1346/CCMN.1981.0290201
_journal_volume                  29
_journal_year                    1981
_chemical_compound_source        'Bikupice, Czech Republic'
_chemical_formula_sum
'Al1.16 F1.52 Fe0.02 H0.48 K Li1.63 Mg0.12 O10.48 Si4'
_chemical_name_mineral           Polylithionite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.41
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.199
_cell_length_b                   9.026
_cell_length_c                   19.9690
_cell_volume                     932.895
_database_code_amcsd             0012230
_exptl_crystal_density_diffrn    2.813
_cod_original_formula_sum
'K Li1.63 Fe.02 Mg.12 Al1.16 Si4 O10.48 (F1.52 H.48)'
_cod_database_code               9009229
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
K 0.00000 0.08910 0.25000 1.00000 0.02204 K 0
LiM1 0.25000 0.75000 0.00000 0.93000 0.02394 Li 0
Fe3+M1 0.75690 0.58600 0.00000 0.01000 0.02394 Fe 0
MgM1 0.75690 0.58600 0.00000 0.06000 0.02394 Mg 0
AlM2 0.75690 0.58600 0.00000 0.58000 0.00836 Al 0
LiM2 0.75690 0.58600 0.00000 0.35000 0.00836 Li 0
Si1 0.46200 0.92300 0.13420 1.00000 0.00874 Si 0
Si2 0.95720 0.75500 0.13420 1.00000 0.00988 Si 0
O1 0.44330 0.92620 0.05290 1.00000 0.01659 O 0
O2 0.91730 0.75270 0.05290 1.00000 0.01659 O 0
O3 0.93980 0.58820 0.16670 1.00000 0.01938 O 0
O4 0.23580 0.82300 0.16310 1.00000 0.01570 O 0
O5 0.73620 0.85420 0.16620 1.00000 0.01925 O 0
F 0.44540 0.57200 0.04970 0.76000 0.03268 F 0
O-H 0.44540 0.57200 0.04970 0.24000 0.03268 O 1
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
;
2023-05-10T18:51:29+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
;
2024-08-02T12:21:13+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 0012230
