#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010727.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_9010727
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: CA2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              611
_journal_page_last               621
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum
;Al1.616 Ba0.099 Ca0.002 Cr0.003 Fe0.219 K0.938 Mg2.409 Mn0.006 O12 Si2.708
 Ti0.012
;
_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                 99.96
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.318
_cell_length_b                   9.203
_cell_length_c                   10.259
_cell_volume                     494.524
_exptl_crystal_density_diffrn    2.914
_cod_original_formula_sum
'Ca.002 Ba.099 K.938 Al1.616 Ti.012 Cr.003 Fe.219 Mg2.409 Mn.006 Si2.708 O12'
_cod_database_code               9010727
loop_
_symmetry_equiv_pos_as_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
CaA 0.00000 0.50000 0.00000 0.00200 0.02748 Ca 0
BaA 0.00000 0.50000 0.00000 0.09900 0.02748 Ba 0
KA 0.00000 0.50000 0.00000 0.93800 0.02748 K 0
AlM1 0.00000 0.00000 0.50000 0.10800 0.00709 Al 0
TiM1 0.00000 0.00000 0.50000 0.00400 0.00709 Ti 0
Cr3+M1 0.00000 0.00000 0.50000 0.00100 0.00709 Cr 0
Fe2+M1 0.00000 0.00000 0.50000 0.07300 0.00709 Fe 0
MgM1 0.00000 0.00000 0.50000 0.80300 0.00709 Mg 0
MnM1 0.00000 0.00000 0.50000 0.00200 0.00709 Mn 0
AlM2 0.00000 0.33200 0.50000 0.10800 0.00684 Al 0
TiM2 0.00000 0.33200 0.50000 0.00400 0.00684 Ti 0
Cr3+M2 0.00000 0.33200 0.50000 0.00100 0.00684 Cr 0
Fe2+M2 0.00000 0.33200 0.50000 0.07300 0.00684 Fe 0
MgM2 0.00000 0.33200 0.50000 0.80300 0.00684 Mg 0
MnM2 0.00000 0.33200 0.50000 0.00200 0.00684 Mn 0
SiT 0.07610 0.16670 0.22800 0.67700 0.00722 Si 0
AlT 0.07610 0.16670 0.22800 0.32300 0.00722 Al 0
O1 0.00750 0.00000 0.17050 1.00000 0.01507 O 0
O2 0.33160 0.22510 0.17060 1.00000 0.01520 O 0
O3 0.13070 0.16680 0.39160 1.00000 0.00798 O 0
O4 0.13300 0.50000 0.39940 1.00000 0.00798 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
;
2023-05-23T09:23:07+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 9005732
