#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005712.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_9005712
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 Lch 59a
;
_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        'Chedeville, France'
_chemical_formula_sum
;Al2.202 Ba0.002 Cr0.002 F1.54 Fe0.026 H0.46 K0.872 Li1.522 Mn0.48 Na0.073
 O10.46 Si3.188 Ti0.006
;
_chemical_name_mineral           Trilithionite
_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                 99.64
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.056
_cell_length_b                   5.216
_cell_length_c                   20.282
_cell_volume                     944.514
_database_code_amcsd             0007103
_exptl_crystal_density_diffrn    2.960
_cod_original_formula_sum
;K.872 Na.073 Ba.002 Li1.522 Al2.202 Mn.48 Fe.026 Ti.006 Cr.002 Si3.188 O10.46
 (F1.54 H.46)
;
_cod_database_code               9005712
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 0.09290 0.25000 0.87200 0.02890 K 0
NaA 0.00000 0.09290 0.25000 0.07300 0.02890 Na 0
BaA 0.00000 0.09290 0.25000 0.00200 0.02890 Ba 0
LiM1 0.25000 0.75000 0.00000 1.00000 0.02700 Li 0
AlM2 0.08478 0.25480 0.00005 0.69500 0.01350 Al 0
LiM2 0.08478 0.25480 0.00005 0.26100 0.01350 Li 0
MnM2 0.08478 0.25480 0.00005 0.24000 0.01350 Mn 0
Fe2+M2 0.08478 0.25480 0.00005 0.01300 0.01350 Fe 0
TiM2 0.08478 0.25480 0.00005 0.00300 0.01350 Ti 0
Cr3+M2 0.08478 0.25480 0.00005 0.00100 0.01350 Cr 0
SiT1 0.12577 0.58610 0.13434 0.79700 0.01340 Si 0
AlT1 0.12577 0.58610 0.13434 0.20300 0.01340 Al 0
SiT2 0.29499 0.09330 0.13432 0.79700 0.01250 Si 0
AlT2 0.29499 0.09330 0.13432 0.20300 0.01250 Al 0
O1 0.08850 0.57080 0.05271 1.00000 0.01860 O 0
O2 0.26840 0.11150 0.05309 1.00000 0.02020 O 0
O3 0.20330 0.31920 0.16694 1.00000 0.02270 O 0
O4 0.47330 0.13020 0.16629 1.00000 0.02760 O 0
O5 0.24340 0.81990 0.16143 1.00000 0.02350 O 0
F 0.94910 0.06990 0.04940 0.77000 0.03130 F 0
O-H 0.94910 0.06990 0.04940 0.23000 0.03130 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
;
2023-05-18T11:39:39+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 0007103
