#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005711.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_9005711
loop_
_publ_author_name
'Brigatti, M. F.'
'Caprilli, E.'
'Malferrari, D.'
'Medici, L.'
'Poppi, L.'
_publ_section_title
;
 Crystal structure and chemistry of trilithionite-2M2 and polylithionite-2M2
 Note: sample SBT
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              475
_journal_page_last               481
_journal_paper_doi               10.1127/0935-1221/2005/0017-0475
_journal_volume                  17
_journal_year                    2005
_chemical_compound_source        'Varutrask, Vasterbotten, Sweden'
_chemical_formula_sum
;Al1.656 Ca0.002 Cs0.02 F1.722 Fe0.018 H0.278 K0.874 Li1.758 Mg0.006 Mn0.014
 Na0.029 O10.278 Rb0.073 Si3.54 Ti0.002
;
_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                 99.35
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.029
_cell_length_b                   5.203
_cell_length_c                   20.201
_cell_volume                     936.392
_database_code_amcsd             0007102
_exptl_crystal_density_diffrn    2.834
_cod_original_formula_sum
;K.874 Rb.073 Na.029 Cs.02 Ca.002 Li1.758 Al1.656 Fe.018 Mn.014 Mg.006 Ti.002
 Si3.54 O10.278 (F1.722 H.278)
;
_cod_database_code               9005711
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
KA 0.00000 0.09000 0.25000 0.87400 0.02420 K 0
RbA 0.00000 0.09000 0.25000 0.07300 0.02420 Rb 0
NaA 0.00000 0.09000 0.25000 0.02900 0.02420 Na 0
CsA 0.00000 0.09000 0.25000 0.02000 0.02420 Cs 0
CaA 0.00000 0.09000 0.25000 0.00200 0.02420 Ca 0
LiM1 0.25000 0.75000 0.00000 1.00000 0.02300 Li 0
AlM2 0.08564 0.25800 0.00013 0.59800 0.01210 Al 0
LiM2 0.08564 0.25800 0.00013 0.37900 0.01210 Li 0
Fe2+M2 0.08564 0.25800 0.00013 0.00900 0.01210 Fe 0
MnM2 0.08564 0.25800 0.00013 0.00700 0.01210 Mn 0
MgM2 0.08564 0.25800 0.00013 0.00300 0.01210 Mg 0
TiM2 0.08564 0.25800 0.00013 0.00100 0.01210 Ti 0
SiT1 0.12540 0.58624 0.13373 0.88500 0.01000 Si 0
AlT1 0.12540 0.58624 0.13373 0.11500 0.01000 Al 0
SiT2 0.29388 0.09160 0.13370 0.88500 0.01050 Si 0
AlT2 0.29388 0.09160 0.13370 0.11500 0.01050 Al 0
O1 0.09170 0.57400 0.05306 1.00000 0.01880 O 0
O2 0.26820 0.10560 0.05302 1.00000 0.01900 O 0
O3 0.20890 0.32540 0.16633 1.00000 0.02130 O 0
O4 0.47210 0.11510 0.16605 1.00000 0.02170 O 0
O5 0.23430 0.82390 0.16250 1.00000 0.02180 O 0
F 0.94660 0.07180 0.04958 0.86100 0.04130 F 0
O-H 0.94660 0.07180 0.04958 0.13900 0.04130 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:39:38+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
;
2024-08-02T12:21:01+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 0007102
