#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005153.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_9005153
loop_
_publ_author_name
'Brigatti, M. F.'
'Poppi, L.'
_publ_section_title
;
 Crystal chemistry of Ba-rich trioctahedral micas-1M
 Sample: 23
 Note: O2 z-coordinate changed in order to reproduce bond lengths
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              857
_journal_page_last               871
_journal_volume                  5
_journal_year                    1993
_chemical_formula_sum
;Al1.464 Ba0.036 Ca0.002 F0.017 Fe0.883 H1.426 K0.881 Mg1.852 Mn0.009 Na0.082
 O11.983 Si2.652 Ti0.141
;
_chemical_name_mineral           Phlogopite
_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                 99.88
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.328
_cell_length_b                   9.219
_cell_length_c                   10.233
_cell_volume                     495.179
_database_code_amcsd             0006499
_exptl_crystal_density_diffrn    3.020
_cod_original_formula_sum
;O11.983 F.017 (K.881 Na.082 Ca.002 Ba.036) Al1.464 Fe.883 Mg1.852 Mn.009
 Ti.141 Si2.652 H1.426
;
_cod_database_code               9005153
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 0.00940 0.00000 0.17060 1.00000 0.03103
O2 0.33030 0.22650 0.16960 1.00000 0.03141
O3 0.12950 0.16730 0.39110 1.00000 0.02533
O-H4 0.12990 0.50000 0.39730 0.71280 0.02546
F4 0.12990 0.50000 0.39730 0.00830 0.02546
O4 0.12990 0.50000 0.39730 0.27890 0.02546
K 0.00000 0.50000 0.00000 0.88100 0.04420
Na 0.00000 0.50000 0.00000 0.08150 0.04420
Ca 0.00000 0.50000 0.00000 0.00150 0.04420
Ba 0.00000 0.50000 0.00000 0.03600 0.04420
AlM2 0.00000 0.33380 0.50000 0.03870 0.02672
FeM2 0.00000 0.33380 0.50000 0.29420 0.02672
MgM2 0.00000 0.33380 0.50000 0.61720 0.02672
MnM2 0.00000 0.33380 0.50000 0.00300 0.02672
TiM2 0.00000 0.33380 0.50000 0.04700 0.02672
AlM1 0.00000 0.00000 0.50000 0.03870 0.02457
FeM1 0.00000 0.00000 0.50000 0.29420 0.02457
MgM1 0.00000 0.00000 0.50000 0.61720 0.02457
MnM1 0.00000 0.00000 0.50000 0.00300 0.02457
TiM1 0.00000 0.00000 0.50000 0.04700 0.02457
SiT 0.07530 0.16670 0.22670 0.66310 0.02229
AlT 0.07530 0.16670 0.22670 0.33690 0.02229
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
;
2024-08-02T12:20:53+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 0006499
