#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005644.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_9005644
loop_
_publ_author_name
'Banno, Y.'
'Miyawaki, R.'
'Matsubara, S.'
'Makino, K.'
'Bunno, M.'
'Yamada, S.'
'Kamiya, T.'
_publ_section_title
;
 Magnesiosadanagaite, a new member of the amphibole group
 from Kasuga-mura, Gifu Prefecture, central Japan
 Sample: GSJ M35151-2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              177
_journal_page_last               183
_journal_paper_doi               10.1127/0935-1221/2004/0016-0177
_journal_volume                  16
_journal_year                    2004
_chemical_compound_source        'Kasuga-mura, Gifu Prefecture, central Japan'
_chemical_formula_sum
;Al3.4 Ca1.97 Cl0.03 F0.07 Fe0.78 H1.9 K0.27 Mg3.07 Mn0.02 Na0.74 O23.9 Si5.46
 Ti0.29
;
_chemical_name_mineral           Magnesiosadanagaite
_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                 105.48
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.906
_cell_length_b                   17.971
_cell_length_c                   5.3190
_cell_volume                     912.542
_database_code_amcsd             0007035
_exptl_crystal_density_diffrn    3.172
_cod_original_formula_sum
'Na.74 K.27 Mg3.07 Fe.78 Al3.4 Ti.29 Ca1.97 Mn.02 Si5.46 O23.9 F.07 Cl.03 H1.9'
_cod_database_code               9005644
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
NaA2/m 0.00000 0.50000 0.00000 0.73000 0.11100 Na 0
KA2/m 0.00000 0.50000 0.00000 0.27000 0.11100 K 0
Mg1 0.00000 0.08973 0.50000 0.83000 0.00740 Mg 0
Fe1 0.00000 0.08973 0.50000 0.17000 0.00740 Fe 0
Al2_1 0.00000 0.17709 0.00000 0.43000 0.01130 Al 0
Mg2 0.00000 0.17709 0.00000 0.30000 0.01130 Mg 0
Ti2 0.00000 0.17709 0.00000 0.14500 0.01130 Ti 0
Fe2 0.00000 0.17709 0.00000 0.12500 0.01130 Fe 0
Mg3 0.00000 0.00000 0.00000 0.81000 0.00560 Mg 0
Fe3 0.00000 0.00000 0.00000 0.19000 0.00560 Fe 0
Ca4 0.00000 0.28089 0.50000 0.98500 0.00960 Ca 0
Mn4 0.00000 0.28089 0.50000 0.01000 0.00960 Mn 0
Na4 0.00000 0.28089 0.50000 0.00500 0.00960 Na 0
Si1 0.27942 0.08595 0.30443 0.52500 0.00660 Si 0
Al1 0.27942 0.08595 0.30443 0.47500 0.00660 Al 0
Si2 0.29054 0.17353 0.81600 0.84000 0.00680 Si 0
Al2_2 0.29054 0.17353 0.81600 0.16000 0.00680 Al 0
O1 0.10562 0.08934 0.21470 1.00000 0.01190 O 0
O2 0.11888 0.17438 0.73710 1.00000 0.01010 O 0
O3 0.10880 0.00000 0.71570 0.95000 0.01400 O 0
F3 0.10880 0.00000 0.71570 0.03500 0.01400 F 0
Cl3 0.10880 0.00000 0.71570 0.01500 0.01400 Cl 0
O4 0.36869 0.25114 0.79140 1.00000 0.01120 O 0
O5 0.35101 0.14053 0.11550 1.00000 0.01220 O 0
O6 0.34361 0.11710 0.61250 1.00000 0.01310 O 0
O7 0.33720 0.00000 0.27660 1.00000 0.01590 O 0
H 0.18900 0.00000 0.75000 0.95000 ? H 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
;
2023-05-23T09:18:40+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_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:29+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al2'  converted to 'Al2_1'
duplicated label 'Al2' at index 16 converted to 'Al2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007035
