#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005531.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_9005531
loop_
_publ_author_name
'Schingaro, E.'
'Scordari, F.'
'Ventruti, G.'
_publ_section_title
;
 Trioctahedral micas-1M from Mt. Vulture (Italy): Structural
 disorder and crystal chemistry
 Sample: LC7G - C2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1057
_journal_page_last               1069
_journal_paper_doi               10.1127/0935-1221/2001/0013-1057
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'Mt. Vulture, Italy'
_chemical_formula_sum
;Al1.43 Ba0.02 F0.24 Fe0.6 H1.76 K0.89 Mg2.13 Mn0.01 Na0.06 O11.76 Si2.58
 Ti0.13
;
_chemical_name_mineral           Phlogopite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.99
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.327
_cell_length_b                   9.225
_cell_length_c                   10.236
_cell_volume                     495.386
_database_code_amcsd             0006919
_exptl_crystal_density_diffrn    2.926
_cod_original_cell_volume        495.387
_cod_original_formula_sum
'K.89 Na.06 Ba.02 Al1.43 Mg2.13 Fe.6 Ti.13 Mn.01 Si2.58 O11.76 F.24 H1.76'
_cod_database_code               9005531
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,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 0.00000 0.00000 0.73870 0.03140 K 0
Na 0.00000 0.00000 0.00000 0.04980 0.03140 Na 0
Ba 0.00000 0.00000 0.00000 0.01660 0.03140 Ba 0
AlM3 0.00000 -0.83424 0.50000 0.00500 0.00990 Al 0
MgM3 0.00000 -0.83424 0.50000 0.78500 0.00990 Mg 0
FeM3 0.00000 -0.83424 0.50000 0.14500 0.00990 Fe 0
TiM3 0.00000 -0.83424 0.50000 0.06500 0.00990 Ti 0
AlM2 0.00000 0.83424 0.50000 0.00500 0.00990 Al 0
FeM2 0.00000 0.83424 0.50000 0.14500 0.00990 Fe 0
TiM2 0.00000 0.83424 0.50000 0.06500 0.00990 Ti 0
MgM2 0.00000 0.83424 0.50000 0.78500 0.00990 Mg 0
MnM1 0.00000 0.50000 0.50000 0.01000 0.00890 Mn 0
FeM1 0.00000 0.50000 0.50000 0.31000 0.00890 Fe 0
MgM1 0.00000 0.50000 0.50000 0.56000 0.00890 Mg 0
SiT1 0.57542 0.16689 0.22627 0.53535 0.00930 Si 0
AlT1 0.57542 0.16689 0.22627 0.29465 0.00930 Al 0
SiT11 -0.57542 -0.16689 -0.22627 0.64500 0.00930 Si 0
AlT11 -0.57542 -0.16689 -0.22627 0.35500 0.00930 Al 0
O1 0.83230 0.22400 0.17030 0.83000 0.01840 O 0
O11 -0.83230 -0.22400 -0.17030 0.83000 0.01840 O 0
O2 0.50540 0.00000 0.16980 0.83000 0.01900 O 0
O3 0.63050 0.16700 0.39230 1.00000 0.01100 O 0
O33 -0.63050 -0.16700 -0.39230 1.00000 0.01100 O 0
O-H4 0.13180 0.00000 0.39760 0.71000 0.01230 O 1
O-H 0.60100 0.50100 0.32100 0.14110 0.01500 O 1
F 0.60100 0.50100 0.32100 0.09960 0.01500 F 0
KD 0.00000 0.33300 0.00000 0.15130 0.02780 K 0
NaD 0.00000 0.33300 0.00000 0.01020 0.02780 Na 0
BaD 0.00000 0.33300 0.00000 0.00340 0.02780 Ba 0
SiTD1 0.57650 0.50800 0.22620 0.10965 0.00930 Si 0
AlTD1 0.57650 0.50800 0.22620 0.06035 0.00930 Al 0
OD1 0.82900 0.56100 0.17200 0.17000 0.01840 O 0
OD11 -0.83400 0.10800 -0.17100 0.17000 0.01840 O 0
OD2 0.51200 0.33300 0.16800 0.17000 0.01900 O 0
O-HD 0.59200 0.16900 0.30700 0.02890 0.01500 O 0
FD 0.59200 0.16900 0.30700 0.02040 0.01500 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-21T08:52:56+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
;
2024-08-02T12:20:58+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 0006919
