#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002305.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_9002305
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: C3-31
;
_journal_name_full               'American Mineralogist'
_journal_page_first              436
_journal_page_last               448
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al1.84 Ba0.02 Ca0.02 Fe1.54 H1.6 K0.96 Mg0.7 Na0.03 O12 Si2.64 Ti0.2'
_chemical_name_mineral           Biotite
_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                 100.27
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.347
_cell_length_b                   9.257
_cell_length_c                   10.211
_cell_volume                     497.318
_database_code_amcsd             0002389
_exptl_crystal_density_diffrn    3.150
_cod_original_formula_sum
'Si2.64 Al1.84 Fe1.54 Mg.7 Ti.2 Na.03 (K.96 Ca.02 Ba.02) O12 H1.6'
_cod_database_code               9002305
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_type_symbol
_atom_site_attached_hydrogens
SiT 0.07560 0.16706 0.22573 0.66000 Si 0
AlT 0.07560 0.16706 0.22573 0.34000 Al 0
Fe1 0.00000 0.00000 0.50000 0.64000 Fe 0
Mg1 0.00000 0.00000 0.50000 0.26000 Mg 0
Fe2 0.00000 0.33325 0.50000 0.45000 Fe 0
Mg2 0.00000 0.33325 0.50000 0.22000 Mg 0
Ti2 0.00000 0.33325 0.50000 0.10000 Ti 0
Al2 0.00000 0.33325 0.50000 0.24000 Al 0
NaA 0.00000 0.50000 0.00000 0.03000 Na 0
KA 0.00000 0.50000 0.00000 0.96000 K 0
CaA 0.00000 0.50000 0.00000 0.02000 Ca 0
BaA 0.00000 0.50000 0.00000 0.02000 Ba 0
O1 0.01810 0.00000 0.17000 1.00000 O 0
O2 0.32520 0.23070 0.16810 1.00000 O 0
O3 0.13220 0.16860 0.39150 1.00000 O 0
O-H4 0.12800 0.50000 0.39750 0.80000 O 1
O4 0.12800 0.50000 0.39750 0.20000 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
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:17+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 0002389
