#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005156.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_9005156
loop_
_publ_author_name
'Brigatti, M. F.'
'Poppi, L.'
_publ_section_title
;
 Crystal chemistry of Ba-rich trioctahedral micas-1M
 Sample: 26
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              857
_journal_page_last               871
_journal_volume                  5
_journal_year                    1993
_chemical_formula_sum
;Al2.003 Ba0.481 Ca0.004 F0.669 Fe0.295 H1.331 K0.475 Mg2.441 Mn0.019 Na0.041
 O11.331 Si2.199 Ti0.043
;
_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                 100.17
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.322
_cell_length_b                   9.209
_cell_length_c                   10.163
_cell_volume                     490.266
_database_code_amcsd             0006502
_exptl_crystal_density_diffrn    3.222
_cod_original_formula_sum
;O11.331 (F.669 K.475) Na.041 Ca.004 Ba.481 Al2.003 Fe.295 Mg2.441 Mn.019
 Ti.043 Si2.199 H1.331
;
_cod_database_code               9005156
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 -0.00320 0.00000 0.16410 1.00000 0.02761
O2 0.33410 0.22060 0.16390 1.00000 0.02786
O3 0.13070 0.16640 0.39110 1.00000 0.01976
O-H4 0.13130 0.50000 0.39850 0.66570 0.02115
F4 0.13130 0.50000 0.39850 0.33430 0.02115
K 0.00000 0.50000 0.00000 0.47450 0.02634
Na 0.00000 0.50000 0.00000 0.04050 0.02634
Ca 0.00000 0.50000 0.00000 0.00450 0.02634
Ba 0.00000 0.50000 0.00000 0.48050 0.02634
AlM2 0.00000 0.33060 0.50000 0.06720 0.01811
FeM2 0.00000 0.33060 0.50000 0.09830 0.01811
MgM2 0.00000 0.33060 0.50000 0.81370 0.01811
MnM2 0.00000 0.33060 0.50000 0.00630 0.01811
TiM2 0.00000 0.33060 0.50000 0.01450 0.01811
AlM1 0.00000 0.00000 0.50000 0.06720 0.02102
FeM1 0.00000 0.00000 0.50000 0.09830 0.02102
MgM1 0.00000 0.00000 0.50000 0.81370 0.02102
MnM1 0.00000 0.00000 0.50000 0.00630 0.02102
TiM1 0.00000 0.00000 0.50000 0.01450 0.02102
SiT 0.07550 0.16670 0.22460 0.54970 0.01824
AlT 0.07550 0.16670 0.22460 0.45030 0.01824
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 0006502
