#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004963.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_9004963
loop_
_publ_author_name
'Kogarko, L. N.'
'Uvarova, Y. A.'
'Sokolova, E.'
'Hawthorne, F. C.'
'Ottolini, L.'
'Grice, J. D.'
_publ_section_title
;Oxykinoshitalite, a new species of mica from Fernando-do-Noronha island,
 Brazil: Occurrence and crystal structure Locality: Fernando-do-Noronha
 island, Brazil
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1501
_journal_page_last               1510
_journal_paper_doi               10.2113/gscanmin.43.5.1501
_journal_volume                  43
_journal_year                    2005
_chemical_compound_source        'Fernando-do-Noronha island, Brazil'
_chemical_formula_sum
;Al1.56 Ba0.47 Ca0.01 F0.25 Fe0.88 H0.31 K0.42 Mg1.36 Mn0.01 Na0.06 O11.75
 Si2.312 Ti0.75
;
_chemical_name_mineral           Oxykinoshitalite
_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                 100.337
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3516
_cell_length_b                   9.2817
_cell_length_c                   10.0475
_cell_volume                     490.979
_database_code_amcsd             0006061
_exptl_crystal_density_diffrn    3.392
_cod_original_formula_sum
;Ba.47 K.42 Na.06 Ca.01 Mg1.36 Fe.88 Ti.75 Mn.01 Si2.312 Al1.56 O11.75 F.25
 H.31
;
_cod_database_code               9004963
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
BaI 0.00000 0.00000 0.00000 0.47000 0.02290 Ba 0
KI 0.00000 0.00000 0.00000 0.42000 0.02290 K 0
NaI 0.00000 0.00000 0.00000 0.06000 0.02290 Na 0
CaI 0.00000 0.00000 0.00000 0.01000 0.02290 Ca 0
MgM1 0.00000 0.50000 0.50000 0.52000 0.01020 Mg 0
Fe2+M1 0.00000 0.50000 0.50000 0.13000 0.01020 Fe 0
Fe3+M1 0.00000 0.50000 0.50000 0.27000 0.01020 Fe 0
Ti4+M1 0.00000 0.50000 0.50000 0.08000 0.01020 Ti 0
MgM2 0.00000 0.15509 0.50000 0.42000 0.01270 Mg 0
Ti4+M2 0.00000 0.15509 0.50000 0.33500 0.01270 Ti 0
Fe3+M2 0.00000 0.15509 0.50000 0.16500 0.01270 Fe 0
Fe2+M2 0.00000 0.15509 0.50000 0.07500 0.01270 Fe 0
MnM2 0.00000 0.15509 0.50000 0.00500 0.01270 Mn 0
SiT 0.57360 0.16750 0.22032 0.57800 0.01110 Si 0
AlT 0.57360 0.16750 0.22032 0.39000 0.01110 Al 0
O1 0.81790 0.23540 0.15860 1.00000 0.02270 O 0
O2 0.63140 0.17090 0.39030 1.00000 0.01350 O 0
O3 0.52230 0.00000 0.16030 1.00000 0.02020 O 0
O4 0.12570 0.00000 0.39640 0.72000 0.01600 O 0
O-H4 0.12570 0.00000 0.39640 0.15500 0.01600 O 1
F4 0.12570 0.00000 0.39640 0.12500 0.01600 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
;
2023-05-18T11:38:31+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
;
2024-08-02T12:20:50+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006061
