#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010635.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_9010635
loop_
_publ_author_name
'Sokolova, E.'
'Camara, F.'
_publ_section_title
;
 From structure topology to chemical composition. II. Titanium silicates:
 revision of the crystal structure and chemical formula of delindeite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1247
_journal_page_last               1261
_journal_paper_doi               10.2113/gscanmin.45.5.1247
_journal_volume                  45
_journal_year                    2007
_chemical_compound_source
'Mt. Yuksporr, Khibina alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Al0.1 Ba3.84 F1.32 Fe0.34 H13.58 K0.52 Mn0.04 Na2.66 Nb0.26 O38.04 Si8 Ti5.4'
_chemical_name_mineral           Delindeite
_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                 93.975
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6968
_cell_length_b                   13.7535
_cell_length_c                   21.5758
_cell_volume                     3166.562
_database_code_amcsd             0006156
_exptl_crystal_density_diffrn    3.749
_cod_original_formula_sum
'Ba3.84 K.52 Na2.66 Mn.04 Fe.34 Ti5.4 Nb.26 Al.1 Si8 O38.04 F1.32 H13.58'
_cod_database_code               9010635
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
Ba11 0.37632 0.12358 0.02637 0.80000 0.01197 Ba 0
K11 0.37632 0.12358 0.02637 0.08000 0.01197 K 0
Ba12 0.37910 0.14860 0.02680 0.05000 0.01197 Ba 0
Ba13 0.36870 0.10800 0.01730 0.07000 0.01197 Ba 0
Ba2 0.87711 0.12669 0.01767 1.00000 0.01197 Ba 0
Na1 0.00000 0.00350 0.25000 0.62000 0.01410 Na 0
Mn1 0.00000 0.00350 0.25000 0.02000 0.01410 Mn 0
Fe1 0.00000 0.00350 0.25000 0.06000 0.01410 Fe 0
Na2 0.00000 0.24660 0.25000 0.64000 0.01410 Na 0
Mn2 0.00000 0.24660 0.25000 0.02000 0.01410 Mn 0
Fe2 0.00000 0.24660 0.25000 0.04000 0.01410 Fe 0
Na3 0.27330 0.12400 0.24590 0.70000 0.02440 Na 0
K 0.37970 0.12750 0.22550 0.18000 0.03300 K 0
TiM1 0.38757 0.85893 0.09448 0.94000 0.02400 Ti 0
NbM1 0.38757 0.85893 0.09448 0.03500 0.02400 Nb 0
AlM1 0.38757 0.85893 0.09448 0.02500 0.02400 Al 0
TiM2 0.88604 0.89329 0.09518 0.94000 0.02380 Ti 0
NbM2 0.88604 0.89329 0.09518 0.03500 0.02380 Nb 0
AlM2 0.88604 0.89329 0.09518 0.02500 0.02380 Al 0
TiM3 0.25190 0.87424 0.25012 0.82000 0.01320 Ti 0
FeM3 0.25190 0.87424 0.25012 0.12000 0.01320 Fe 0
NbM3 0.25190 0.87424 0.25012 0.06000 0.01320 Nb 0
Si1 0.63490 0.00912 0.12935 1.00000 0.01110 Si 0
Si2 0.13225 0.73988 0.12996 1.00000 0.00910 Si 0
Si3 0.65460 0.73819 0.12726 1.00000 0.01060 Si 0
Si4 0.15760 0.00927 0.12797 1.00000 0.00780 Si 0
O1 0.51700 0.96020 0.08960 1.00000 0.01510 O 0
O2 0.75990 0.99790 0.09310 1.00000 0.01920 O 0
O3 0.65120 0.97140 0.20020 1.00000 0.01630 O 0
O4 0.59440 0.12670 0.13410 1.00000 0.01790 O 0
O5 0.25780 0.75630 0.09480 1.00000 0.01900 O 0
O6 0.01360 0.79070 0.09290 1.00000 0.01980 O 0
O7 0.15400 0.77890 0.20090 1.00000 0.02180 O 0
O8 0.75050 0.79460 0.08440 1.00000 0.01990 O 0
O9 0.67370 0.77050 0.19980 1.00000 0.01530 O 0
O10 0.51300 0.75490 0.10080 1.00000 0.01380 O 0
O11 0.29970 0.62510 0.37460 1.00000 0.01390 O 0
O12 0.01520 0.99860 0.10120 1.00000 0.02520 O 0
O13 0.17510 0.98010 0.20070 1.00000 0.01580 O 0
O14 0.25600 0.95730 0.08500 1.00000 0.01320 O 0
O15 0.38380 0.84860 0.00790 0.76500 0.02020 O 0
O-H15 0.38380 0.84860 0.00790 0.23500 0.02020 O 1
O16 0.87940 0.90310 0.00820 0.76500 0.01300 O 0
O-H16 0.87940 0.90310 0.00820 0.23500 0.01300 O 1
O-H17 0.38700 0.86660 0.19060 0.66000 0.01580 O 1
F17 0.38700 0.86660 0.19060 0.33000 0.01580 F 0
O-H18 0.11730 0.88370 0.30940 0.66000 0.01900 O 1
F18 0.11730 0.88370 0.30940 0.33000 0.01900 F 0
Wat19 0.10230 0.12580 0.30560 1.00000 0.04500 O 2
Wat21 0.00000 0.77700 0.25000 0.46000 0.04800 O 2
Wat22 0.50000 0.12600 0.25000 0.50000 0.04800 O 2
Wat20 0.50000 0.98500 0.25000 0.44000 0.04500 O 2
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
;
2023-05-18T11:41:11+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
;
2024-08-02T12:21:33+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH15' -> 'O-H15'
'OH16' -> 'O-H16'
'OH17' -> 'O-H17'
'OH18' -> 'O-H18'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006156
