#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002307.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_9002307
loop_
_publ_author_name
'Brigatti, M. F.'
'Frigieri, P.'
'Ghezzo c'
'Poppi, L.'
_publ_section_title
;
 Crystal chemistry of Al-rich biotites coexisting with muscovites in
 peraluminous granites
 Sample: C6c
;
_journal_name_full               'American Mineralogist'
_journal_page_first              436
_journal_page_last               448
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al1.24 Fe1.4 H1.64 K0.98 Mg0.71 Na0.02 O12 Si1.36 Ti0.16'
_chemical_name_mineral           Biotite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.20
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.335
_cell_length_b                   9.242
_cell_length_c                   20.181
_cell_volume                     990.951
_database_code_amcsd             0002391
_exptl_crystal_density_diffrn    2.729
_cod_original_formula_sum
'Si1.36 Al1.24 Fe1.4 Mg.71 Ti.16 (Na.02 K.98) O12 H1.64'
_cod_database_code               9002307
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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_type_symbol
_atom_site_attached_hydrogens
SiT1 0.46140 0.25084 0.13691 0.68000 Si 0
AlT2 0.96280 0.41783 0.13689 0.32000 Al 0
Fe1 0.75000 0.25000 0.00000 0.66000 Fe 0
Mg1 0.75000 0.25000 0.00000 0.19000 Mg 0
Fe2 0.25010 0.08323 0.02 0.37000 Fe 0
Mg2 0.25010 0.08323 0.02 0.26000 Mg 0
Ti2 0.25010 0.08323 0.02 0.08000 Ti 0
Al2 0.25010 0.08323 0.02 0.30000 Al 0
NaA 0.00000 0.08520 0.25000 0.02000 Na 0
KA 0.00000 0.08520 0.25000 0.98000 K 0
O11 0.74240 0.31470 0.16450 1.00000 O 0
O21 0.24170 0.35460 0.16560 1.00000 O 0
O22 0.43270 0.08460 0.16571 1.00000 O 0
O31 0.42950 0.24320 0.05410 1.00000 O 0
O32 0.93730 0.41250 0.05407 1.00000 O 0
O-H4 0.93640 0.07390 0.05117 0.82000 O 1
O4 0.93640 0.07390 0.05117 0.18000 O 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:00+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2 'Vaitkus, Antanas' 2023-12-15T18:42:00+02:00
;
 Changed the z coordinate of atom sites 'Fe2', 'Mg2', 'Ti2' and 'Al2' from
 '2.00000' to '0.02' after consulting the original publication.
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:18+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 0002391
