#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005643.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_9005643
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 M35151-1
;
_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
'Al3.58 Ca1.95 F0.13 Fe0.82 H1.87 K0.09 Mg2.9 Mn0.02 Na0.94 O23.87 Si5.4 Ti0.3'
_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                 105.29
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.869
_cell_length_b                   17.933
_cell_length_c                   5.322
_cell_volume                     908.552
_database_code_amcsd             0007034
_exptl_crystal_density_diffrn    3.178
_cod_original_formula_sum
'Na.94 K.09 Mg2.9 Fe.82 Al3.58 Ti.3 Ca1.95 Mn.02 Si5.4 O23.87 F.13 H1.87'
_cod_database_code               9005643
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 0.00000 0.47760 0.00000 0.45500 0.06800 Na 0
KA2 0.00000 0.47760 0.00000 0.04500 0.06800 K 0
Mg1 0.00000 0.08999 0.50000 0.81000 0.00790 Mg 0
Fe1 0.00000 0.08999 0.50000 0.19000 0.00790 Fe 0
Al2_1 0.00000 0.17726 0.00000 0.49000 0.01040 Al 0
Mg2 0.00000 0.17726 0.00000 0.26500 0.01040 Mg 0
Ti2 0.00000 0.17726 0.00000 0.15000 0.01040 Ti 0
Fe2 0.00000 0.17726 0.00000 0.09500 0.01040 Fe 0
Mg3 0.00000 0.00000 0.00000 0.75000 0.00800 Mg 0
Fe3 0.00000 0.00000 0.00000 0.25000 0.00800 Fe 0
Ca4 0.00000 0.28122 0.50000 0.97500 0.01090 Ca 0
Na4 0.00000 0.28122 0.50000 0.01500 0.01090 Na 0
Mn4 0.00000 0.28122 0.50000 0.01000 0.01090 Mn 0
Si1 0.27999 0.08616 0.30473 0.49000 0.00770 Si 0
Al1 0.27999 0.08616 0.30473 0.51000 0.00770 Al 0
Si2 0.29136 0.17386 0.81769 0.86000 0.00800 Si 0
Al2_2 0.29136 0.17386 0.81769 0.14000 0.00800 Al 0
O1 0.10500 0.09056 0.21220 1.00000 0.01320 O 0
O2 0.11820 0.17486 0.74020 1.00000 0.01080 O 0
O3 0.10830 0.00000 0.71390 0.93500 0.01120 O 0
F3 0.10830 0.00000 0.71390 0.06500 0.01120 F 0
O4 0.37000 0.25190 0.79210 1.00000 0.01260 O 0
O5 0.35220 0.14168 0.11760 1.00000 0.01300 O 0
O6 0.34250 0.11659 0.61410 1.00000 0.01430 O 0
O7 0.33680 0.00000 0.27150 1.00000 0.01540 O 0
H 0.17300 0.00000 0.85000 0.93500 0.15000 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
;
2023-05-23T09:18:22+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 0007034
