#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010640.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_9010640
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: Ilmen alkaline massif, South Urals,
 Russia
;
_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        'Ilmen alkaline massif, South Urals, Russia'
_chemical_formula_sum
;Al3.62 Ca1.72 F0.3 Fe3.11 H1.7 K0.62 Mg0.68 Mn0.26 Na0.6 O23.7 Si5.1 Ti0.21
 Zn0.02
;
_chemical_name_mineral           Potassic-ferrisadanagaite
_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                 105.19
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9257
_cell_length_b                   18.0917
_cell_length_c                   5.3709
_cell_volume                     930.771
_database_code_amcsd             0006161
_exptl_crystal_density_diffrn    3.391
_cod_original_formula_sum
'K.62 Na.6 Ca1.72 Mg.68 Fe3.11 Mn.26 Al3.62 Ti.21 Zn.02 Si5.1 O23.7 F.3 H1.7'
_cod_database_code               9010640
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
KAm 0.02223 0.50000 0.04661 0.05000 0.01770 K 0
KAm* 0.06500 0.50000 0.13100 0.26000 0.01770 K 0
NaA2 0.00000 0.47950 0.00000 0.16000 0.01770 Na 0
CaM4 0.00000 0.28249 0.50000 0.86000 0.01080 Ca 0
NaM4 0.00000 0.28249 0.50000 0.14000 0.01080 Na 0
MgM1 0.00000 0.09139 0.50000 0.18500 0.00660 Mg 0
Fe2+M1 0.00000 0.09139 0.50000 0.77500 0.00660 Fe 0
MnM1 0.00000 0.09139 0.50000 0.04000 0.00660 Mn 0
AlM2 0.00000 0.17959 0.00000 0.36000 0.00400 Al 0
Fe3+M2 0.00000 0.17959 0.00000 0.42000 0.00400 Fe 0
TiM2 0.00000 0.17959 0.00000 0.10500 0.00400 Ti 0
ZnM2 0.00000 0.17959 0.00000 0.01000 0.00400 Zn 0
MgM2 0.00000 0.17959 0.00000 0.10500 0.00400 Mg 0
MgM3 0.00000 0.00000 0.00000 0.10000 0.00560 Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.72000 0.00560 Fe 0
MnM3 0.00000 0.00000 0.00000 0.18000 0.00560 Mn 0
SiT1 0.27785 0.08708 0.30453 0.47000 0.01051 Si 0
AlT1 0.27785 0.08708 0.30453 0.53000 0.01051 Al 0
SiT2 0.29168 0.17379 0.81893 0.80500 0.00879 Si 0
AlT2 0.29168 0.17379 0.81893 0.19500 0.00879 Al 0
O1 0.10290 0.09398 0.20990 1.00000 0.01240 O 0
O2 0.11870 0.17763 0.74490 1.00000 0.01190 O 0
O-h3 0.11010 0.00000 0.71060 0.85000 0.01330 O 0
F3 0.11010 0.00000 0.71060 0.15000 0.01330 F 0
O4 0.37150 0.25126 0.79540 1.00000 0.01230 O 0
O5 0.35180 0.13948 0.11360 1.00000 0.01280 O 0
O6 0.34060 0.11902 0.60820 1.00000 0.01380 O 0
O7 0.33000 0.00000 0.28780 1.00000 0.01760 O 0
H 0.21060 0.00000 0.74000 0.85000 0.01599 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
;
2023-05-18T11:41:13+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 0006161
