#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005733.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9005733
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)
 Sample: 6B
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              611
_journal_page_last               621
_journal_paper_doi               10.1127/0935-1221/2005/0017-0611
_journal_volume                  17
_journal_year                    2006
_chemical_compound_source        'Colli Albani volcano, central Italy'
_chemical_formula_sum
'Al1.452 Ba0.005 Fe0.597 K0.994 Mg1.848 O12 Si2.896 Ti0.144'
_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                 99.98
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3235
_cell_length_b                   9.217
_cell_length_c                   10.243
_cell_volume                     494.985
_database_code_amcsd             0007124
_exptl_crystal_density_diffrn    2.933
_cod_original_formula_sum
'Ba.005 K.994 Al1.452 Ti.144 Fe.597 Mg1.848 Si2.896 O12'
_cod_database_code               9005733
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
BaA 0.00000 0.50000 0.00000 0.00500 0.03065 Ba 0
KA 0.00000 0.50000 0.00000 0.99400 0.03065 K 0
AlM1 0.00000 0.00000 0.50000 0.11600 0.00950 Al 0
TiM1 0.00000 0.00000 0.50000 0.04800 0.00950 Ti 0
Fe2+M1 0.00000 0.00000 0.50000 0.19900 0.00950 Fe 0
MgM1 0.00000 0.00000 0.50000 0.61600 0.00950 Mg 0
AlM2 0.00000 0.33440 0.50000 0.11600 0.00975 Al 0
TiM2 0.00000 0.33440 0.50000 0.04800 0.00975 Ti 0
Fe2+M2 0.00000 0.33440 0.50000 0.19900 0.00975 Fe 0
MgM2 0.00000 0.33440 0.50000 0.61600 0.00975 Mg 0
SiT 0.07550 0.16680 0.22680 0.72400 0.00785 Si 0
AlT 0.07550 0.16680 0.22680 0.27600 0.00785 Al 0
O1 0.00830 0.00000 0.17030 1.00000 0.01798 O 0
O2 0.33080 0.22550 0.17020 1.00000 0.01773 O 0
O3 0.13030 0.16720 0.39170 1.00000 0.01013 O 0
O4 0.13270 0.50000 0.39860 1.00000 0.01064 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
;
2023-05-23T09:13:35+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007124
