#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005150.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_9005150
loop_
_publ_author_name
'Brigatti, M. F.'
'Poppi, L.'
_publ_section_title
;
 Crystal chemistry of Ba-rich trioctahedral micas-1M
 Sample: 20
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              857
_journal_page_last               871
_journal_volume                  5
_journal_year                    1993
_chemical_formula_sum
;Al2.253 Ba0.03 Ca0.026 F0.145 Fe0.801 H0.5 K0.876 Mg1.103 Mn0.026 Na0.068
 O11.855 Si2.679 Ti0.138
;
_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                 100.03
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.323
_cell_length_b                   9.219
_cell_length_c                   10.219
_cell_volume                     493.810
_database_code_amcsd             0006496
_exptl_crystal_density_diffrn    3.023
_cod_original_formula_sum
;O11.855 F.145 (K.876 Na.068 Ca.026 Ba.03) Al2.253 Fe.801 Mg1.103 Mn.026
 Ti.138 Si2.679 H.5
;
_cod_database_code               9005150
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 0.01070 0.00000 0.17050 1.00000 0.03204
O2 0.32940 0.22670 0.16900 1.00000 0.03141
O3 0.13020 0.16750 0.39140 1.00000 0.02330
O-H4 0.13120 0.50000 0.39880 0.25000 0.02368
F4 0.13120 0.50000 0.39880 0.07230 0.02368
O4 0.13120 0.50000 0.39880 0.67770 0.02368
K 0.00000 0.50000 0.00000 0.87550 0.04142
Na 0.00000 0.50000 0.00000 0.06850 0.04142
Ca 0.00000 0.50000 0.00000 0.02650 0.04142
Ba 0.00000 0.50000 0.00000 0.02950 0.04142
AlM2 0.00000 0.33500 0.50000 0.31070 0.02622
FeM2 0.00000 0.33500 0.50000 0.26700 0.02622
MgM2 0.00000 0.33500 0.50000 0.36770 0.02622
MnM2 0.00000 0.33500 0.50000 0.00870 0.02622
TiM2 0.00000 0.33500 0.50000 0.04600 0.02622
AlM1 0.00000 0.00000 0.50000 0.31070 0.02457
FeM1 0.00000 0.00000 0.50000 0.26700 0.02457
MgM1 0.00000 0.00000 0.50000 0.36770 0.02457
MnM1 0.00000 0.00000 0.50000 0.00870 0.02457
TiM1 0.00000 0.00000 0.50000 0.04600 0.02457
SiT 0.07510 0.16680 0.22630 0.66970 0.02052
AlT 0.07510 0.16680 0.22630 0.33030 0.02052
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 0006496
