#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002301.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_9002301
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: A4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              436
_journal_page_last               448
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum
'Al1.62 F0.04 Fe1.5 H1.8 K0.96 Mg0.76 Na0.04 O11.96 Si2.72 Ti0.22'
_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                   5.352
_cell_length_b                   9.268
_cell_length_c                   10.255
_cell_volume                     500.522
_database_code_amcsd             0002385
_exptl_crystal_density_diffrn    3.087
_cod_original_formula_sum
'Si2.72 Al1.62 Fe1.5 Mg.76 Ti.22 (Na.04 K.96) O11.96 F.04 H1.8'
_cod_database_code               9002301
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 0.07500 0.16714 0.22626 0.68000 Si 0
AlT 0.07500 0.16714 0.22626 0.32000 Al 0
Fe1 0.00000 0.00000 0.50000 0.70000 Fe 0
Mg1 0.00000 0.00000 0.50000 0.12000 Mg 0
Fe2 0.00000 0.33320 0.50000 0.40000 Fe 0
Mg2 0.00000 0.33320 0.50000 0.32000 Mg 0
Ti2 0.00000 0.33320 0.50000 0.11000 Ti 0
Al2 0.00000 0.33320 0.50000 0.17000 Al 0
NaA 0.00000 0.50000 0.00000 0.04000 Na 0
KA 0.00000 0.50000 0.00000 0.96000 K 0
O1 0.01300 0.00000 0.17040 1.00000 O 0
O2 0.32720 0.22840 0.16920 1.00000 O 0
O3 0.13160 0.16900 0.39160 1.00000 O 0
O-H4 0.12800 0.50000 0.39720 0.90000 O 1
O4 0.12800 0.50000 0.39720 0.08000 O 0
F4 0.12800 0.50000 0.39720 0.02000 F 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
;
2023-05-10T18:47:58+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 0002385
