#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013881.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_9013881
loop_
_publ_author_name
'Sokolova, E.'
'Camara, F.'
'Hawthorne, F. C.'
'Abdu, Y.'
_publ_section_title
;
 From structure topology to chemical composition. VII. Titanium silicates:
 the crystal structure and crystal chemistry of jinshajiangite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              871
_journal_page_last               883
_journal_paper_doi               10.1127/0935-1221/2009/0021-1945
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'Norra Karr, Tonkoping province, Sweden'
_chemical_formula_sum
;Ba2.32 Ca1.6 F2.72 Fe12.64 H9.28 K1.44 Mg0.4 Mn2.52 Na2.68 O73.28 Si16 Ti8
 Zr0.16
;
_chemical_name_mineral           Jinshajiangite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.937
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6785
_cell_length_b                   13.786
_cell_length_c                   20.700
_cell_volume                     3036.020
_database_code_amcsd             0007327
_exptl_crystal_density_diffrn    3.758
_cod_original_formula_sum
;Fe12.64 Mg.4 Mn2.52 Zr.16 Na2.68 Ti8 Si16 Ba2.32 K1.44 Ca1.6 O73.28 F2.72
 H9.28
;
_cod_database_code               9013881
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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
FeMO(1) 0.12348 0.00000 0.74395 1.00000 0.00760 Fe 0
FeMO(2) 0.37436 0.00000 0.25460 0.90000 0.00790 Fe 0
MgMO(2) 0.37436 0.00000 0.25460 0.10000 0.00790 Mg 0
FeMO(3) 0.37433 0.12400 0.75126 0.95000 0.00910 Fe 0
MgMO(3) 0.37433 0.12400 0.75126 0.05000 0.00910 Mg 0
FeMO(4) 0.37424 0.24820 0.24466 0.77000 0.00870 Fe 0
MnMO(4) 0.37424 0.24820 0.24466 0.23000 0.00870 Mn 0
FeMO(5) 0.12389 0.12619 0.25122 0.49000 0.01150 Fe 0
MnMO(5) 0.12389 0.12619 0.25122 0.40000 0.01150 Mn 0
ZrMO(5) 0.12389 0.12619 0.25122 0.04000 0.01150 Zr 0
NaMO(5) 0.12389 0.12619 0.25122 0.07000 0.01150 Na 0
TiMH(1) 0.26682 0.00000 0.60285 1.00000 0.04740 Ti 0
TiMH(2) 0.23339 0.00000 0.39818 1.00000 0.04490 Ti 0
TiMH(3) 0.48335 0.23021 0.89798 1.00000 0.00220 Ti 0
Si(1) 0.01953 0.14135 0.61950 1.00000 0.01360 Si 0
Si(2) 0.25761 0.10891 0.11917 1.00000 0.00500 Si 0
Si(3) 0.21756 0.10937 0.88055 1.00000 0.00480 Si 0
Si(4) 0.47947 0.13996 0.37992 1.00000 0.01330 Si 0
BaAP(1) 0.50000 0.00000 0.00000 1.00000 0.00550 Ba 0
BaAP(2) 0.25000 0.25000 0.50000 0.52000 0.02030 Ba 0
KAP(2) 0.25000 0.25000 0.50000 0.36000 0.02030 K 0
KAP(3) 0.00000 0.03820 0.00000 0.36000 0.02850 K 0
BaAP(3) 0.00000 0.03820 0.00000 0.14000 0.02850 Ba 0
NaBP(1) 0.50000 0.00000 0.50000 0.60000 0.02710 Na 0
CaBP(1) 0.50000 0.00000 0.50000 0.40000 0.02710 Ca 0
NaBP(2) 0.00000 0.00000 0.50000 0.60000 0.02450 Na 0
CaBP(2) 0.00000 0.00000 0.50000 0.40000 0.02450 Ca 0
NaBP(3) 0.25000 0.25000 0.00000 0.60000 0.01920 Na 0
CaBP(3) 0.25000 0.25000 0.00000 0.40000 0.01920 Ca 0
O(1) 0.20810 0.00000 0.09910 1.00000 0.00830 O 0
O(2) 0.35900 0.12540 0.91230 1.00000 0.00700 O 0
O(3) 0.14890 0.17870 0.08690 1.00000 0.00800 O 0
O(4) 0.17380 0.00000 0.89900 1.00000 0.00600 O 0
O(5) 0.38790 0.12520 0.08720 1.00000 0.00810 O 0
O(6) 0.12010 0.17830 0.91380 1.00000 0.00690 O 0
O(7) 0.27490 0.11930 0.19730 1.00000 0.01110 O 0
O(8) 0.21280 0.12070 0.80250 1.00000 0.01470 O 0
O(9) 0.03550 0.13040 0.69840 1.00000 0.00850 O 0
O(10) 0.46150 0.12790 0.30120 1.00000 0.00750 O 0
O(11) 0.10560 0.09610 0.41410 1.00000 0.07800 O 0
O(12A) 0.42540 0.24970 0.40040 0.50000 0.00990 O 0
O(12B) 0.45520 0.24880 0.60020 0.50000 0.00990 O 0
O(13) 0.13530 0.09790 0.58660 1.00000 0.08400 O 0
O(14) 0.36520 0.09730 0.41440 1.00000 0.08000 O 0
O(15) 0.39420 0.09530 0.58760 1.00000 0.08700 O 0
O(16) 0.47440 0.23820 0.81260 1.00000 0.00900 O 0
O(17) 0.21740 0.00000 0.31120 1.00000 0.01880 O 0
O(18) 0.28110 0.00000 0.69030 1.00000 0.01860 O 0
O-HXOA1 0.29100 0.24840 0.70670 1.00000 0.00750 O 0
O-HXOA2 0.46480 0.00000 0.79430 1.00000 0.01890 O 0
O-HXOA3 0.03500 0.00000 0.20820 1.00000 0.01540 O 0
O-HXPM 0.24960 0.00000 0.50040 0.64000 0.05200 O 0
FXPM 0.24960 0.00000 0.50040 0.36000 0.05200 F 0
F 0.50000 0.22570 0.00000 1.00000 0.00790 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
;
2023-05-23T09:21:30+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
;
2024-08-02T12:21:53+03:00
;Changed the following '_atom_site_aniso_label' values:
'OHXOA1' -> 'O-HXOA1'
'OHXOA2' -> 'O-HXOA2'
'OHXOA3' -> 'O-HXOA3'
'OHXPM' -> 'O-HXPM'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007327
