#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010639.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_9010639
loop_
_publ_author_name
'Hawthorne, F. C.'
'Harlow, G. E.'
_publ_section_title
;The crystal chemistry of Al-rich amphiboles: sadanagaite and
 potassic-ferrisadanagaite Locality: Dattaw mine, Mogok Stone Tract, Mandalay
 Division, Myanmar
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              151
_journal_page_last               162
_journal_paper_doi               10.3749/canmin.46.1.151
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source
'Dattaw mine, Mogok Stone Tract, Mandalay Division, Myanmar'
_chemical_formula_sum
;Al3.7 Ca1.95 Cr0.07 F0.42 Fe0.22 H1.58 K0.17 Mg3.35 Na0.86 O23.58 Si5.5
 Ti0.16
;
_chemical_name_mineral           Magneiosadanagaite
_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                 105.36
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.857
_cell_length_b                   17.899
_cell_length_c                   5.318
_cell_volume                     904.743
_database_code_amcsd             0006160
_exptl_crystal_density_diffrn    3.123
_cod_original_formula_sum
'Na.86 K.17 Ca1.95 Mg3.35 Fe.22 Al3.7 Ti.16 Cr.07 Si5.5 O23.58 (F.42 H1.58)'
_cod_database_code               9010639
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
NaAm 0.01700 0.50000 0.03900 0.18000 0.02920 Na 0
KAm 0.01700 0.50000 0.03900 0.02500 0.02920 K 0
KAm* 0.04900 0.50000 0.10600 0.06000 0.02920 K 0
NaA2 0.50000 -0.02980 0.00000 0.22500 0.02920 Na 0
CaM4 0.00000 0.28115 0.50000 0.97500 0.01030 Ca 0
NaM4 0.00000 0.28115 0.50000 0.02500 0.01030 Na 0
MgM1 0.00000 0.08994 0.50000 0.93500 0.00710 Mg 0
Fe2+M1 0.00000 0.08994 0.50000 0.06500 0.00710 Fe 0
AlM2 0.00000 0.17641 0.00000 0.60000 0.00520 Al 0
TiM2 0.00000 0.17641 0.00000 0.08000 0.00520 Ti 0
CrM2 0.00000 0.17641 0.00000 0.03500 0.00520 Cr 0
MgM2 0.00000 0.17641 0.00000 0.28500 0.00520 Mg 0
MgM3 0.00000 0.00000 0.00000 0.91000 0.00650 Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.09000 0.00650 Fe 0
SiT1 0.27989 0.08649 0.30485 0.51500 0.01060 Si 0
AlT1 0.27989 0.08649 0.30485 0.48500 0.01060 Al 0
SiT2 0.29138 0.17420 0.81875 0.86000 0.00930 Si 0
AlT2 0.29138 0.17420 0.81875 0.14000 0.00930 Al 0
O1 0.10412 0.09060 0.21240 1.00000 0.01220 O 0
O2 0.11794 0.17446 0.74160 1.00000 0.01100 O 0
O-H3 0.10850 0.00000 0.71350 0.79000 0.01490 O 1
F3 0.10850 0.00000 0.71350 0.21000 0.01490 F 0
O4 0.37010 0.25257 0.79330 1.00000 0.01270 O 0
O5 0.35220 0.14183 0.11770 1.00000 0.01330 O 0
O6 0.34200 0.11722 0.61270 1.00000 0.01400 O 0
O7 0.33700 0.00000 0.27530 1.00000 0.01650 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
;
2023-05-18T11:41:12+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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:33+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006160
