#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005473.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_9005473
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        'Northwest Nelson - Anatoki River'
_chemical_formula_sum
;Al2.691 Ba0.012 Cl0.001 Cr0.108 F0.041 Fe0.102 H1.456 K0.959 Mg0.11 Na0.029
 O11.958 Si3.135 Ti0.033
;
_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                 95.79
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.206
_cell_length_b                   9.040
_cell_length_c                   20.058
_cell_volume                     939.159
_database_code_amcsd             0006860
_exptl_crystal_density_diffrn    2.897
_cod_original_formula_sum
;O11.958 F.041 Cl.001 Si3.135 Al2.691 Ti.033 Fe.102 Cr.108 Mg.11 (Ba.012
 Na.029 K.959) H1.456
;
_cod_database_code               9005473
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 0.74900 0.31260 0.15900 1.00000 0.02026 O 0
O21 0.24650 0.36730 0.16880 1.00000 0.01684 O 0
O22 0.42040 0.09110 0.16860 1.00000 0.01963 O 0
O31 0.38610 0.25150 0.05360 1.00000 0.01608 O 0
O32 0.96140 0.44160 0.05380 1.00000 0.01330 O 0
O4 0.95660 0.06190 0.05040 0.25100 0.01507 O 0
O-H4 0.95660 0.06190 0.05040 0.72800 0.01507 O 1
F4 0.95660 0.06190 0.05040 0.02050 0.01507 F 0
Cl4 0.95660 0.06190 0.05040 0.00050 0.01507 Cl 0
SiT1 0.45200 0.25870 0.13564 0.78380 0.01165 Si 0
AlT1 0.45200 0.25870 0.13564 0.21620 0.01165 Al 0
SiT2 0.96530 0.43054 0.13556 0.78380 0.01064 Si 0
AlT2 0.96530 0.43054 0.13556 0.21620 0.01064 Al 0
AlM1 0.75000 0.25000 0.00000 0.91300 0.02571 Al 0
TiM1 0.75000 0.25000 0.00000 0.01650 0.02571 Ti 0
FeM1 0.75000 0.25000 0.00000 0.05100 0.02571 Fe 0
CrM1 0.75000 0.25000 0.00000 0.05400 0.02571 Cr 0
MgM1 0.75000 0.25000 0.00000 0.05500 0.02571 Mg 0
MnM1 0.75000 0.25000 0.00000 0.00050 0.02571 Mn 0
AlM2 0.24940 0.08360 0.00008 0.45650 0.01393 Al 0
TiM2 0.24940 0.08360 0.00008 0.00830 0.01393 Ti 0
FeM2 0.24940 0.08360 0.00008 0.02550 0.01393 Fe 0
CrM2 0.24940 0.08360 0.00008 0.02700 0.01393 Cr 0
MgM2 0.24940 0.08360 0.00008 0.02750 0.01393 Mg 0
MnM2 0.24940 0.08360 0.00008 0.00020 0.01393 Mn 0
BaA 0.00000 0.09770 0.25000 0.01200 0.02824 Ba 0
NaA 0.00000 0.09770 0.25000 0.02900 0.02824 Na 0
KA 0.00000 0.09770 0.25000 0.95900 0.02824 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 0006860
