#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004643.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_9004643
loop_
_publ_author_name
'Brigatti, M. F.'
'Kile, D. E.'
'Poppi, M.'
_publ_section_title
;
 Crystal structure and crystal chemistry of lithium-bearing muscovite-2M1
 Sample: 147
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1171
_journal_page_last               1180
_journal_paper_doi               10.2113/gscanmin.39.4.1171
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum
'Al2.24 F0.42 Fe0.47 H1.58 K0.96 Li0.27 Na0.01 O11.58 Rb0.03 Si3.24'
_chemical_name_mineral           Muscovite-2M1
_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                 95.70
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.209
_cell_length_b                   9.038
_cell_length_c                   19.997
_cell_volume                     936.783
_database_code_amcsd             0005736
_exptl_crystal_density_diffrn    2.941
_cod_original_formula_sum
'O11.58 (F.42 Na.01) Rb.03 K.96 Si3.24 Al2.24 Fe.47 Li.27 H1.58'
_cod_database_code               9004643
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 0.74960 0.31730 0.15980 1.00000 0.02723 O 0
O21 0.24150 0.36110 0.16880 1.00000 0.02533 O 0
O22 0.42990 0.09410 0.16840 1.00000 0.02444 O 0
O31 0.39430 0.24960 0.05431 1.00000 0.02482 O 0
O32 0.96200 0.43780 0.05440 1.00000 0.02052 O 0
O-H4 0.95240 0.06180 0.05040 0.79000 0.02216 O 1
F4 0.95240 0.06180 0.05040 0.21000 0.02216 F 0
NaA 0.00000 0.09840 0.25000 0.01000 0.03280 Na 0
RbA 0.00000 0.09840 0.25000 0.03000 0.03280 Rb 0
KA 0.00000 0.09840 0.25000 0.96000 0.03280 K 0
SiT1 0.45260 0.25930 0.13570 0.81000 0.01697 Si 0
AlT1 0.45260 0.25930 0.13570 0.19000 0.01697 Al 0
SiT2 0.96630 0.43030 0.13550 0.81000 0.01330 Si 0
AlT2 0.96630 0.43030 0.13550 0.19000 0.01330 Al 0
FeM2 0.25180 0.08250 0.00008 0.14000 0.01786 Fe 0
AlM2 0.25180 0.08250 0.00008 0.74000 0.01786 Al 0
LiM2 0.25180 0.08250 0.00008 0.12000 0.01786 Li 0
FeM1 0.75000 0.25000 0.00000 0.19000 0.02520 Fe 0
LiM1 0.75000 0.25000 0.00000 0.03000 0.02520 Li 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
;
2023-05-10T18:49:22+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
;
2024-08-02T12:20:40+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 0005736
