#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005530.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_9005530
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
;
_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-1M
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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             0006918
_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               9005530
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
-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 0.89000 0.03320 K 0
Na 0.00000 0.00000 0.00000 0.06000 0.03320 Na 0
Ba 0.00000 0.00000 0.00000 0.02000 0.03320 Ba 0
AlM2 0.00000 0.83410 0.50000 0.00500 0.00910 Al 0
MgM2 0.00000 0.83410 0.50000 0.78500 0.00910 Mg 0
FeM2 0.00000 0.83410 0.50000 0.14500 0.00910 Fe 0
TiM2 0.00000 0.83410 0.50000 0.06500 0.00910 Ti 0
MnM1 0.00000 0.50000 0.50000 0.01000 0.00860 Mn 0
FeM1 0.00000 0.50000 0.50000 0.31000 0.00860 Fe 0
MgM1 0.00000 0.50000 0.50000 0.56000 0.00860 Mg 0
SiT 0.57540 0.16690 0.22630 0.64500 0.00910 Si 0
AlT 0.57540 0.16690 0.22630 0.35500 0.00910 Al 0
O1 0.83200 0.22370 0.16990 1.00000 0.02520 O 0
O2 0.50600 0.00000 0.17100 1.00000 0.02540 O 0
O3 0.63050 0.16710 0.39230 1.00000 0.00720 O 0
O-H 0.13100 0.00000 0.39640 0.88000 0.00990 O 1
F 0.13100 0.00000 0.39640 0.12000 0.00990 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
;
2023-05-18T11:39:25+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:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006918
