#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010731.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_9010731
loop_
_publ_author_name
'Brigatti, M. F.'
'Caprilli, E.'
'Funiciello, R.'
'Giordano, G.'
'Mottana, A.'
'Poppi, L.'
_publ_section_title
;
 Crystal chemisty of ferroan phlogopites from the Albano maar lake
 (Colli Albani volcano, central Italy)
 Locality: Colli Albani volcano, central Italy
 Sample: 8A
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              611
_journal_page_last               621
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum
'Al1.364 Ba0.023 Cr0.003 Fe1.287 K0.976 Mg1.08 Mn0.009 O12 Si2.84 Ti0.381'
_chemical_name_mineral           Phlogopite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.17
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.334
_cell_length_b                   9.240
_cell_length_c                   20.064
_cell_volume                     984.854
_exptl_crystal_density_diffrn    3.149
_cod_original_formula_sum
'Ba.023 K.976 Al1.364 Ti.381 Cr.003 Fe1.287 Mg1.08 Mn.009 Si2.84 O12'
_cod_database_code               9010731
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
BaA 0.00000 0.08460 0.25000 0.02300 0.02951 Ba 0
KA 0.00000 0.08460 0.25000 0.97600 0.02951 K 0
AlM1 0.75000 0.25000 0.00000 0.06800 0.00861 Al 0
TiM1 0.75000 0.25000 0.00000 0.12700 0.00861 Ti 0
Cr3+M1 0.75000 0.25000 0.00000 0.00100 0.00861 Cr 0
Fe2+M1 0.75000 0.25000 0.00000 0.42900 0.00861 Fe 0
MgM1 0.75000 0.25000 0.00000 0.36000 0.00861 Mg 0
MnM1 0.75000 0.25000 0.00000 0.00300 0.00861 Mn 0
AlM2 0.23910 0.07947 -0.00008 0.06800 0.01153 Al 0
TiM2 0.23910 0.07947 -0.00008 0.12700 0.01153 Ti 0
Cr3+M2 0.23910 0.07947 -0.00008 0.00100 0.01153 Cr 0
Fe2+M2 0.23910 0.07947 -0.00008 0.42900 0.01153 Fe 0
MgM2 0.23910 0.07947 -0.00008 0.36000 0.01153 Mg 0
MnM2 0.23910 0.07947 -0.00008 0.00300 0.01153 Mn 0
SiT1 0.46150 0.25020 0.13809 0.71000 0.00735 Si 0
AlT1 0.46150 0.25020 0.13809 0.29000 0.00735 Al 0
SiT2 0.96430 0.41730 0.13824 0.71000 0.00785 Si 0
AlT2 0.96430 0.41730 0.13824 0.29000 0.00785 Al 0
O1 0.73920 0.31630 0.16560 1.00000 0.01849 O 0
O2 0.23870 0.34980 0.16710 1.00000 0.01811 O 0
O22 0.43940 0.08390 0.16710 1.00000 0.01773 O 0
O3 0.42850 0.24690 0.05430 1.00000 0.01203 O 0
O32 0.93930 0.41740 0.05468 1.00000 0.01153 O 0
O4 0.93440 0.07970 0.05068 1.00000 0.01191 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
;
2023-05-23T09:23:08+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
_cod_duplicate_entry 9005736
