#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005157.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_9005157
loop_
_publ_author_name
'Brigatti, M. F.'
'Poppi, L.'
_publ_section_title
;
 Crystal chemistry of Ba-rich trioctahedral micas-1M
 Sample: 27
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              857
_journal_page_last               871
_journal_volume                  5
_journal_year                    1993
_chemical_formula_sum
;Al1.997 Ba0.543 Ca0.01 F0.714 Fe0.272 H1.286 K0.408 Mg2.533 Mn0.004 Na0.039
 O11.286 Si2.168 Ti0.026
;
_chemical_name_mineral           Kinoshitalite
_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                 100.11
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.318
_cell_length_b                   9.214
_cell_length_c                   10.164
_cell_volume                     490.303
_database_code_amcsd             0006503
_exptl_crystal_density_diffrn    3.253
_cod_original_formula_sum
;O11.286 (F.714 K.408) Na.039 Ca.01 Ba.543 Al1.997 Fe.272 Mg2.533 Mn.004
 Ti.026 Si2.168 H1.286
;
_cod_database_code               9005157
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
O1 -0.00290 0.00000 0.16410 1.00000 0.02571
O2 0.33420 0.22110 0.16380 1.00000 0.02596
O3 0.13110 0.16630 0.39090 1.00000 0.01938
O-H4 0.13100 0.50000 0.39880 0.64320 0.01874
F4 0.13100 0.50000 0.39880 0.35680 0.01874
K 0.00000 0.50000 0.00000 0.40770 0.02748
Na 0.00000 0.50000 0.00000 0.03900 0.02748
Ca 0.00000 0.50000 0.00000 0.01050 0.02748
Ba 0.00000 0.50000 0.00000 0.54280 0.02748
AlM2 0.00000 0.33070 0.50000 0.05500 0.01697
FeM2 0.00000 0.33070 0.50000 0.09070 0.01697
MgM2 0.00000 0.33070 0.50000 0.84450 0.01697
MnM2 0.00000 0.33070 0.50000 0.00130 0.01697
TiM2 0.00000 0.33070 0.50000 0.00850 0.01697
AlM1 0.00000 0.00000 0.50000 0.05500 0.01621
FeM1 0.00000 0.00000 0.50000 0.09070 0.01621
MgM1 0.00000 0.00000 0.50000 0.84450 0.01621
MnM1 0.00000 0.00000 0.50000 0.00130 0.01621
TiM1 0.00000 0.00000 0.50000 0.00850 0.01621
SiT 0.07530 0.16660 0.22440 0.54210 0.01659
AlT 0.07530 0.16660 0.22440 0.45790 0.01659
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:54+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 0006503
