#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005528.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_9005528
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: LC2G
;
_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
;Al1.4 Ba0.02 F0.35 Fe0.69 H1.86 K0.83 Mg1.84 Mn0.01 Na0.05 O11.72 Si2.8
 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                 100.06
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.332
_cell_length_b                   9.235
_cell_length_c                   10.220
_cell_volume                     495.506
_database_code_amcsd             0006916
_exptl_crystal_density_diffrn    2.941
_cod_original_formula_sum
'K.83 Na.05 Ba.02 O11.72 H1.86 Al1.4 Mg1.84 Fe.69 Mn.01 Ti.13 Si2.8 F.35'
_cod_database_code               9005528
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 0.83000 0.03540 K 0
Na 0.00000 0.00000 0.00000 0.05000 0.03540 Na 0
Ba 0.00000 0.00000 0.00000 0.02000 0.03540 Ba 0
O 0.00000 0.00000 0.00000 0.07000 0.03540 O 0
H 0.00000 0.00000 0.00000 0.21000 0.03540 H 0
AlM1 0.00000 0.50000 0.50000 0.17000 0.01100 Al 0
MgM1 0.00000 0.50000 0.50000 0.35000 0.01100 Mg 0
FeM1 0.00000 0.50000 0.50000 0.34000 0.01100 Fe 0
MnM1 0.00000 0.50000 0.50000 0.01000 0.01100 Mn 0
AlM2 0.00000 0.83410 0.50000 0.01500 0.01200 Al 0
TiM2 0.00000 0.83410 0.50000 0.06500 0.01200 Ti 0
MgM2 0.00000 0.83410 0.50000 0.74500 0.01200 Mg 0
FeM2 0.00000 0.83410 0.50000 0.17500 0.01200 Fe 0
SiT 0.57530 0.16680 0.22600 0.70000 0.01240 Si 0
AlT 0.57530 0.16680 0.22600 0.30000 0.01240 Al 0
O1 0.82730 0.22840 0.16860 1.00000 0.02130 O 0
O2 0.51300 0.00000 0.16940 1.00000 0.02210 O 0
O3 0.63060 0.16740 0.39140 1.00000 0.01240 O 0
O-H 0.13150 0.00000 0.39940 0.82500 0.01230 O 1
F 0.13150 0.00000 0.39940 0.17500 0.01230 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
;
2023-05-18T11:39:24+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
;
2024-08-02T12:20:57+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 0006916
