#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005529.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_9005529
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: LC7N
;
_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
;Al1.37 Ba0.045 F0.18 Fe1.12 H1.59 K0.86 Li0.23 Mg1.44 Mn0.01 Na0.05 O11.82
 Si2.59 Ti0.23
;
_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                 100.12
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.346
_cell_length_b                   9.258
_cell_length_c                   10.208
_cell_volume                     497.367
_database_code_amcsd             0006917
_exptl_crystal_density_diffrn    3.042
_cod_original_formula_sum
;K.86 Na.05 Ba.045 Mg1.44 Fe1.12 Ti.23 Mn.01 Li.23 Si2.59 Al1.37 O11.82 F.18
 H1.59
;
_cod_database_code               9005529
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 0.86000 0.03740 K 0
Na 0.00000 0.00000 0.00000 0.05000 0.03740 Na 0
Ba 0.00000 0.00000 0.00000 0.04500 0.03740 Ba 0
MgM2 0.00000 0.83580 0.50000 0.59500 0.01570 Mg 0
FeM2 0.00000 0.83580 0.50000 0.29000 0.01570 Fe 0
TiM2 0.00000 0.83580 0.50000 0.11500 0.01570 Ti 0
MnM1 0.00000 0.50000 0.50000 0.01000 0.01470 Mn 0
LiM1 0.00000 0.50000 0.50000 0.23000 0.01470 Li 0
MgM1 0.00000 0.50000 0.50000 0.25000 0.01470 Mg 0
FeM1 0.00000 0.50000 0.50000 0.50000 0.01470 Fe 0
SiT 0.57460 0.16700 0.22490 0.64750 0.01560 Si 0
AlT 0.57460 0.16700 0.22490 0.34250 0.01560 Al 0
FeT 0.57460 0.16700 0.22490 0.01000 0.01560 Fe 0
O1 0.82620 0.22950 0.16720 1.00000 0.02740 O 0
O2 0.51520 0.00000 0.16880 1.00000 0.02460 O 0
O3 0.63070 0.16780 0.39110 1.00000 0.01760 O 0
O-H 0.13150 0.00000 0.39880 0.79500 0.01710 O 1
F 0.13150 0.00000 0.39880 0.09000 0.01710 F 0
O 0.13150 0.00000 0.39880 0.11500 0.01710 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 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
;
2024-08-02T12:20:58+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 0006917
