#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/33/9003315.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_9003315
loop_
_publ_author_name
'Ishida, K.'
'Hawthorne, F. C.'
'Hirowatari, F.'
_publ_section_title
;Shirozulite, KMn3(Si3Al)O10(OH)2, a new manganese-dominant trioctahedral
 mica: Description and crystal structure Note: Displacement factors for O1, O2
 and O4 have been altered.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              232
_journal_page_last               238
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum
'Al1.74 Ba0.09 F0.02 Fe0.21 H1.98 K0.91 Mg0.93 Mn1.53 O11.98 Si2.56 Ti0.03'
_chemical_name_mineral           Shirozulite
_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                 100.186
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3791
_cell_length_b                   9.319
_cell_length_c                   10.2918
_cell_volume                     507.774
_database_code_amcsd             0003404
_exptl_crystal_density_diffrn    3.144
_cod_original_formula_sum
'(K.91 Ba.09) Mn1.53 Ti.03 Al1.74 Fe.21 Mg.93 Si2.56 O11.98 F.02 H1.98'
_cod_database_code               9003315
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
K 0.00000 0.00000 0.00000 0.91000 0.03190 K 0
Ba 0.00000 0.00000 0.00000 0.09000 0.03190 Ba 0
Mn1 0.00000 0.50000 0.50000 0.51000 0.01130 Mn 0
Ti1 0.00000 0.50000 0.50000 0.01000 0.01130 Ti 0
Al1 0.00000 0.50000 0.50000 0.10000 0.01130 Al 0
Fe1 0.00000 0.50000 0.50000 0.07000 0.01130 Fe 0
Mg1 0.00000 0.50000 0.50000 0.31000 0.01130 Mg 0
Mn2 0.00000 0.83113 0.50000 0.51000 0.01170 Mn 0
Ti2 0.00000 0.83113 0.50000 0.01000 0.01170 Ti 0
Al2 0.00000 0.83113 0.50000 0.10000 0.01170 Al 0
Fe2 0.00000 0.83113 0.50000 0.07000 0.01170 Fe 0
Mg2 0.00000 0.83113 0.50000 0.31000 0.01170 Mg 0
Si 0.57540 0.16685 0.22491 0.64000 0.01260 Si 0
Al 0.57540 0.16685 0.22491 0.36000 0.01260 Al 0
O1 0.82650 0.22880 0.16810 1.00000 0.02180 O 0
O2 0.51410 0.00000 0.16780 1.00000 0.02130 O 0
O3 0.63030 0.16750 0.38850 1.00000 0.01630 O 0
O-h4 0.12830 0.00000 0.39490 0.99000 0.01910 O 0
F4 0.12830 0.00000 0.39490 0.01000 0.01910 F 0
H 0.10500 0.00000 0.29820 0.99000 0.01000 H 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
;
2023-05-18T08:40:32+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
;
2024-08-02T12:20:25+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 0003404
