#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005458.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_9005458
loop_
_publ_author_name
'Smyth, J. R.'
'Jacobsen, S. D.'
'Swope, R. J.'
'Angel, R. J.'
'Arlt, T.'
'Domanik, K.'
'Holloway, J. R.'
_publ_section_title
;Crystal structures and compressibilities of synthetic 2M_1 and 3T phengite
 micas Sample: synthetic 2M_1
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              955
_journal_page_last               963
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum
'Al1.368 F0.8 Fe0.038 H1.2 K0.964 Mg0.73 O11.2 Si3.808'
_chemical_name_mineral           Phengite
_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                 95.615
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2046
_cell_length_b                   9.0368
_cell_length_c                   19.886
_cell_volume                     930.809
_database_code_amcsd             0006844
_exptl_crystal_density_diffrn    2.833
_cod_original_formula_sum
'K.964 Al1.368 Mg.73 Fe.038 Si3.808 O11.2 F.8 H1.2'
_cod_database_code               9005458
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 0.09360 0.25000 0.96400 0.03140 K 0
AlM2 0.24630 0.08152 0.00008 0.58800 0.01440 Al 0
MgM2 0.24630 0.08152 0.00008 0.36500 0.01440 Mg 0
FeM2 0.24630 0.08152 0.00008 0.01900 0.01440 Fe 0
SiT1 0.46190 0.92804 0.13519 0.95200 0.01350 Si 0
AlT1 0.46190 0.92804 0.13519 0.04800 0.01350 Al 0
SiT2 0.45240 0.25805 0.13522 0.95200 0.01400 Si 0
AlT2 0.45240 0.25805 0.13522 0.04800 0.01400 Al 0
O1 0.46010 0.09310 0.16892 1.00000 0.01870 O 0
O2 0.22530 0.83490 0.16261 1.00000 0.01790 O 0
O3 0.22560 0.34780 0.16924 1.00000 0.01930 O 0
O4 0.45300 0.93490 0.05491 1.00000 0.01820 O 0
O5 0.40160 0.25130 0.05458 1.00000 0.01760 O 0
O-h6 0.45550 0.56610 0.05460 0.60000 0.02610 O 0
F6 0.45550 0.56610 0.05460 0.40000 0.02610 F 0
H 0.39500 0.63400 0.05800 0.60000 0.02300 H 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
;
2023-05-18T08:41:30+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
;
2024-08-02T12:20:55+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh6' -> 'O-h6'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006844
