#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/71/9017156.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_9017156
loop_
_publ_author_name
'Elmi, C.'
'Brigatti, M. F.'
'Guggenheim, S.'
'Pasquali, L.'
'Montecchi, M.'
'Malferrari, D.'
'Nannarone, S.'
_publ_section_title
;
 Sodian muscovite-2M1: crystal chemistry and surface features
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              5
_journal_page_last               14
_journal_volume                  51
_journal_year                    2013
_chemical_compound_source
'pegmatite in Northern Victoria Land, Antarctica'
_chemical_formula_sum
'Al2.842 F0.054 Fe0.07 H1.946 K0.865 Mg0.036 Na0.135 O11.946 Si3.044 Ti0.006'
_chemical_name_mineral           Muscovite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.763
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1969
_cell_length_b                   9.0138
_cell_length_c                   20.0835
_cell_volume                     936.033
_database_code_amcsd             0019832
_exptl_crystal_density_diffrn    2.826
_cod_data_source_file            inputs/fixed/downloads/07/07368.cif
_cod_data_source_block           07368
_cod_original_formula_sum
'(K.865 Na.135) Al2.842 Fe.07 Mg.036 Ti.006 Si3.044 O11.946 (F.054 H1.946)'
_cod_database_code               9017156
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
KA 0.00000 0.09860 0.25000 0.86500 0.02200 K 0
NaA 0.00000 0.09860 0.25000 0.13500 0.02200 Na 0
AlM2 0.24970 0.08330 0.00000 0.94300 0.00800 Al 0
Fe2+M2 0.24970 0.08330 0.00000 0.03500 0.00800 Fe 0
MgM2 0.24970 0.08330 0.00000 0.01800 0.00800 Mg 0
TiM2 0.24970 0.08330 0.00000 0.00300 0.00800 Ti 0
SiT1 0.45150 0.25850 0.13540 0.76100 0.01000 Si 0
AlT1 0.45150 0.25850 0.13540 0.23900 0.01000 Al 0
SiT2 0.96500 0.42970 0.13540 0.76100 0.00800 Si 0
AlT2 0.96500 0.42970 0.13540 0.23900 0.00800 Al 0
O1 0.74970 0.31120 0.15750 1.00000 0.01800 O 0
O2 0.24960 0.37010 0.16870 1.00000 0.01700 O 0
O21 0.41730 0.09340 0.16820 1.00000 0.01700 O 0
O3 0.38500 0.25180 0.05350 1.00000 0.01200 O 0
O31 0.96120 0.44380 0.05330 1.00000 0.01200 O 0
O-H4 0.95740 0.06220 0.05010 0.97300 0.01300 O 1
F4 0.95740 0.06220 0.05010 0.02700 0.01300 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
;
2023-05-10T18:57:51+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019832
