#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/38/9003879.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_9003879
loop_
_publ_author_name
'Mesto, E.'
'Schingaro, E.'
'Scordari, F.'
'Ottolini, L.'
_publ_section_title
;An electron microprobe analysis, secondary ion mass spectrometry and single
 crystal X-ray diffraction study of phlogopites from Mt. Vulture, Potenza,
 Italy: Consideration of cation partioning Locality: Mt. Vulture, Potenza,
 Italy Sample: LC7-3Go Note: mica
;
_journal_name_full               'American Mineralogist'
_journal_page_first              182
_journal_page_last               190
_journal_paper_doi               10.2138/am.2006.1882
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Mt. Vulture, Potenza, Italy'
_chemical_formula_sum
'Al1.47 Ba0.02 F0.12 Fe0.53 H1.8 K0.85 Mg2.18 Na0.11 O11.88 Si2.66 Ti0.16'
_chemical_name_mineral           Phlogopite
_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                 99.97
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.315
_cell_length_b                   9.209
_cell_length_c                   10.226
_cell_volume                     492.962
_database_code_amcsd             0004003
_exptl_crystal_density_diffrn    2.946
_cod_original_cell_volume        492.961
_cod_original_formula_sum
'K.85 Na.11 Ba.02 Mg2.18 Fe.53 Ti.16 Al1.47 Si2.66 O11.88 F.12 H1.8'
_cod_database_code               9003879
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 0.85000 0.03200 K 0
Na 0.00000 0.00000 0.00000 0.11000 0.03200 Na 0
Ba 0.00000 0.00000 0.00000 0.02000 0.03200 Ba 0
MgM1 0.00000 0.50000 0.50000 0.76000 0.01200 Mg 0
Fe2+M1 0.00000 0.50000 0.50000 0.16000 0.01200 Fe 0
Ti4+M1 0.00000 0.50000 0.50000 0.08000 0.01200 Ti 0
MgM2 0.00000 0.83380 0.50000 0.71000 0.01100 Mg 0
Fe2+M2 0.00000 0.83380 0.50000 0.18500 0.01100 Fe 0
AlM2 0.00000 0.83380 0.50000 0.06500 0.01100 Al 0
TiM2 0.00000 0.83380 0.50000 0.04000 0.01100 Ti 0
SiT 0.57540 0.16690 0.22670 0.66500 0.00880 Si 0
AlT 0.57540 0.16690 0.22670 0.33500 0.00880 Al 0
O1 0.83180 0.22380 0.16990 1.00000 0.01600 O 0
O2 0.50500 0.00000 0.17010 1.00000 0.01600 O 0
O3 0.63110 0.16680 0.39230 1.00000 0.01000 O 0
O-H4 0.13100 0.00000 0.39740 0.90000 0.01000 O 1
F4 0.13100 0.00000 0.39740 0.06000 0.01000 F 0
O4 0.13100 0.00000 0.39740 0.04000 0.01000 O 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
;
2023-05-10T18:48:32+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
;
2024-08-02T12:20:27+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 0004003
