#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005471.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_9005471
loop_
_publ_author_name
'Brigatti, M. F.'
'Galli, E.'
'Medici, L.'
'Poppi, L.'
'Cibin, G.'
'Marcelli, A.'
'Mottana, A.'
_publ_section_title
;
 Chromium-containing muscovite: crystal chemistry and XANES spectroscopy
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              377
_journal_page_last               389
_journal_paper_doi               10.1127/0935-1221/01/0013-0377
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        Westland
_chemical_formula_sum
;Al2.748 Ba0.044 Cl0.005 Cr0.062 Fe0.039 H1.829 K0.857 Mg0.081 Na0.103 O11.995
 Si3.11 Ti0.003
;
_chemical_name_mineral           Muscovite
_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                 95.74
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.192
_cell_length_b                   9.011
_cell_length_c                   20.028
_cell_volume                     932.314
_database_code_amcsd             0006858
_exptl_crystal_density_diffrn    2.884
_cod_original_formula_sum
;O11.995 Cl.005 Si3.11 Al2.748 Ti.003 Fe.039 Cr.062 Mg.081 Ba.044 Na.103 K.857
 H1.829
;
_cod_database_code               9005471
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
O11 0.75100 0.31060 0.15823 1.00000 0.01494 O 0
O21 0.25040 0.37070 0.16935 1.00000 0.01330 O 0
O22 0.41650 0.09310 0.16878 1.00000 0.01317 O 0
O31 0.38530 0.25180 0.05356 1.00000 0.00849 O 0
O32 0.96120 0.44360 0.05363 1.00000 0.00836 O 0
O4 0.95670 0.06260 0.05052 0.08300 0.00950 O 0
O-H4 0.95670 0.06260 0.05052 0.91450 0.00950 O 1
Cl4 0.95670 0.06260 0.05052 0.00250 0.00950 Cl 0
SiT1 0.45154 0.25856 0.13581 0.77750 0.00595 Si 0
AlT1 0.45154 0.25856 0.13581 0.22250 0.00595 Al 0
SiT2 0.96490 0.42970 0.13577 0.77750 0.00583 Si 0
AlT2 0.96490 0.42970 0.13577 0.22250 0.00583 Al 0
AlM1 0.75000 0.25000 0.00000 0.92900 0.00633 Al 0
TiM1 0.75000 0.25000 0.00000 0.00150 0.00633 Ti 0
FeM1 0.75000 0.25000 0.00000 0.01950 0.00633 Fe 0
CrM1 0.75000 0.25000 0.00000 0.03100 0.00633 Cr 0
MgM1 0.75000 0.25000 0.00000 0.04050 0.00633 Mg 0
AlM2 0.24994 0.08338 0.00005 0.46450 0.00646 Al 0
TiM2 0.24994 0.08338 0.00005 0.00070 0.00646 Ti 0
FeM2 0.24994 0.08338 0.00005 0.00980 0.00646 Fe 0
CrM2 0.24994 0.08338 0.00005 0.01550 0.00646 Cr 0
MgM2 0.24994 0.08338 0.00005 0.02020 0.00646 Mg 0
BaA 0.00000 0.09883 0.25000 0.04400 0.01950 Ba 0
NaA 0.00000 0.09883 0.25000 0.10300 0.01950 Na 0
KA 0.00000 0.09883 0.25000 0.85700 0.01950 K 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
;
2023-05-21T08:52:53+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
;
2024-08-02T12:20:56+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 0006858
