#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015806.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_9015806
loop_
_publ_author_name
'Shimura, T.'
'Akai, J.'
'Lazic, B.'
'Armbruster, T.'
'Shimizu, M.'
'Kamei, A.'
'Tsukada, K.'
'Owada, M.'
'Yuhara, M.'
_publ_section_title
;
 Magnesiohogbomite-2N4S: A new polysome from the central Sor Rondane Mountains,
 East Antarctica
;
_journal_name_full               'American Mineralogist'
_journal_page_first              268
_journal_page_last               280
_journal_paper_doi               10.2138/am.2012.3827
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source
'central Sor Rondane Mountains, East Antarctica'
_chemical_formula_sum            'Al11 Fe0.783 H Mg4.217 O24 Ti'
_chemical_name_mineral           Magnesiohogbomite-2N4S
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.71050
_cell_length_b                   5.71050
_cell_length_c                   27.6760
_cell_volume                     781.596
_database_code_amcsd             0018746
_exptl_crystal_density_diffrn    3.722
_cod_original_formula_sum        '(Mg4.217 Fe.783) Al11 Ti O24 H'
_cod_database_code               9015806
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,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
MgT1 0.00000 0.00000 0.02080 0.79300 0.00651 Mg 0
FeT1 0.00000 0.00000 0.02080 0.20700 0.00651 Fe 0
AlM2 0.66667 0.33333 0.04250 1.00000 0.00468 Al 0
MgT3 0.33333 0.66667 0.06323 0.85900 0.00606 Mg 0
FeT3 0.33333 0.66667 0.06323 0.14100 0.00606 Fe 0
AlM4 0.83320 0.66640 0.12649 1.00000 0.00475 Al 0
MgT5 0.33333 0.66667 0.19014 0.84200 0.00648 Mg 0
FeT5 0.33333 0.66667 0.19014 0.15800 0.00648 Fe 0
AlM6 0.00000 0.00000 0.20999 1.00000 0.00497 Al 0
MgT7 0.66667 0.33333 0.23366 0.83500 0.00609 Mg 0
FeT7 0.66667 0.33333 0.23366 0.16500 0.00609 Fe 0
AlM8 0.16800 0.83200 0.29508 1.00000 0.00577 Al 0
TiM9 -0.33333 -0.66667 0.36293 1.00000 0.00564 Ti 0
MgT10 0.00000 0.00000 0.39699 0.88800 0.00489 Mg 0
FeT10 0.00000 0.00000 0.39699 0.11200 0.00489 Fe 0
AlM11 0.50243 0.49757 0.45795 1.00000 0.00628 Al 0
O1 0.36710 0.18357 -0.00154 1.00000 0.00929 O 0
O2 0.33333 0.66667 -0.00701 1.00000 0.00820 O 0
O3 0.00000 0.00000 0.08999 1.00000 0.00630 O 0
O4 0.96276 0.48138 0.08711 1.00000 0.00549 O 0
O5 0.66667 0.33333 0.16339 1.00000 0.00670 O 0
O6 0.70270 0.85137 0.16542 1.00000 0.00547 O 0
O7 0.29670 0.14834 0.25303 1.00000 0.00868 O 0
O8 0.33333 0.66667 0.26033 1.00000 0.00700 O 0
O9 0.00000 0.00000 0.33088 1.00000 0.00860 O 0
O10 0.00110 0.50056 0.33104 1.00000 0.00893 O 0
O-H11 -0.66667 -0.33333 0.42227 1.00000 0.00900 O 1
O12 -0.64600 -0.82302 0.41775 1.00000 0.01043 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:23+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 0018746
