#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004640.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_9004640
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: 39
;
_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
'Al2.86 F0.1 Fe0.07 H1.9 K0.94 Li0.03 Mg0.02 Na0.05 O11.9 Rb0.01 Si3.08'
_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                 95.77
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.193
_cell_length_b                   9.016
_cell_length_c                   20.114
_cell_volume                     936.968
_database_code_amcsd             0005733
_exptl_crystal_density_diffrn    2.844
_cod_original_formula_sum
'O11.9 (F.1 Na.05) Rb.01 K.94 Si3.08 Al2.86 Fe.07 Li.03 Mg.02 H1.9'
_cod_database_code               9004640
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 0.75130 0.30930 0.15700 1.00000 0.01874 O 0
O21 0.24960 0.36990 0.16860 1.00000 0.01710 O 0
O22 0.41750 0.09330 0.16790 1.00000 0.01684 O 0
O31 0.38400 0.24970 0.05310 1.00000 0.01393 O 0
O32 0.96220 0.44390 0.05340 1.00000 0.01393 O 0
O-H4 0.95580 0.06140 0.04990 0.95000 0.01191 O 1
F4 0.95580 0.06140 0.04990 0.05000 0.01191 F 0
NaA 0.00000 0.09940 0.25000 0.05000 0.02419 Na 0
RbA 0.00000 0.09940 0.25000 0.01000 0.02419 Rb 0
KA 0.00000 0.09940 0.25000 0.94000 0.02419 K 0
SiT1 0.45180 0.25890 0.13530 0.77000 0.01013 Si 0
AlT1 0.45180 0.25890 0.13530 0.23000 0.01013 Al 0
SiT2 0.96510 0.43000 0.13519 0.77000 0.00937 Si 0
AlT2 0.96510 0.43000 0.13519 0.23000 0.00937 Al 0
AlM2 0.25060 0.08340 0.00004 0.97000 0.01064 Al 0
FeM2 0.25060 0.08340 0.00004 0.03000 0.01064 Fe 0
FeM1 0.75000 0.25000 0.00000 0.01000 0.03065 Fe 0
LiM1 0.75000 0.25000 0.00000 0.03000 0.03065 Li 0
MgM1 0.75000 0.25000 0.00000 0.02000 0.03065 Mg 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
;
2023-05-10T18:49:20+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
;
2024-08-02T12:20:39+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 0005733
