#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015970.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_9015970
loop_
_publ_author_name
'Mesto, E.'
'Scordari, F.'
'Lacalamita, M.'
'Schingaro, E.'
_publ_section_title
;
 Tobelite and NH4+ -rich muscovite single crystals from Ordovician Armorican
 sandstones (Brittany, France): Structure and crystal chemistry
 Note: sample musc_4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1460
_journal_page_last               1468
_journal_paper_doi               10.2138/am.2012.4023
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source
'Ordovician Armorican sandstones, Brittany, France'
_chemical_formula_sum
'Al2.73 Ba0.01 H2.86 K0.465 N0.36 Na0.03 O11.236 Si3.128'
_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                 100.113
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.027
_cell_length_b                   5.1999
_cell_length_c                   20.616
_cell_volume                     952.670
_database_code_amcsd             0019256
_exptl_crystal_density_diffrn    2.576
_cod_original_formula_sum
'K.465 Na.03 Ba.01 N.36 H2.86 Al2.73 Si3.128 O11.236'
_cod_database_code               9015970
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
K 0.00000 0.10420 0.25000 0.46500 0.02900 K 0
Na 0.00000 0.10420 0.25000 0.03000 0.02900 Na 0
Ba 0.00000 0.10420 0.25000 0.01000 0.02900 Ba 0
N 0.00000 0.10420 0.25000 0.36000 0.02900 N 0
H 0.00000 0.10420 0.25000 1.44000 0.02900 H 0
AlM2 0.08300 0.25000 0.00010 0.92900 0.01110 Al 0
SiT1 0.12320 0.58640 0.13330 0.78200 0.01280 Si 0
AlT1 0.12320 0.58640 0.13330 0.21800 0.01280 Al 0
SiT2 0.29480 0.10470 0.13315 0.78200 0.01440 Si 0
AlT2 0.29480 0.10470 0.13315 0.21800 0.01440 Al 0
O1 0.07850 0.55800 0.05280 0.94000 0.01500 O 0
O2 0.27040 0.13700 0.05280 0.94200 0.01600 O 0
O3 0.19640 0.31800 0.16590 0.93200 0.01700 O 0
O4 0.47220 0.14800 0.16520 0.93300 0.02000 O 0
O5 0.24910 0.81300 0.15390 0.94100 0.02200 O 0
O-H6 0.95670 0.05970 0.04900 0.93000 0.01200 O 1
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
;
2023-05-18T11:43:01+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 0019256
