#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015420.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_9015420
loop_
_publ_author_name
'Oberti, R.'
'Boiocchi, M.'
'Hawthorne, F. C.'
'Pagano, R.'
'Pagano, A.'
_publ_section_title
;
 Fluoro-potassic-pargasite, KCa2(Mg4Al)(Si6Al2)O22F2, from the
 Tranomaro area, Madagascar: mineral description and crystal chemistry
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              961
_journal_page_last               967
_journal_paper_doi               10.1180/minmag.2010.074.6.961
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Tranomaro area, Madagascar'
_chemical_formula_sum
'Al2.99 Ca2.03 F1.26 Fe0.51 H0.74 K0.691 Mg3.64 Mn0.01 Na0.281 O22.74 Si5.8 Ti0.05'
_chemical_name_mineral           Fluoro-potassic-pargasite
_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                 105.534
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9104
_cell_length_b                   17.9739
_cell_length_c                   5.3205
_cell_volume                     913.114
_database_code_amcsd             0018305
_exptl_crystal_density_diffrn    3.153
_cod_original_formula_sum
'K.691 Na.281 Ca2.03 Mg3.64 Fe.51 Al2.99 Ti.05 Mn.01 Si5.8 O22.74 F1.26 H.74'
_cod_database_code               9015420
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
KA 0.00000 0.50000 0.00000 0.23300 0.03610 K 0
NaA 0.00000 0.50000 0.00000 0.09500 0.03610 Na 0
CaA 0.00000 0.50000 0.00000 0.01000 0.03610 Ca 0
KAm 0.02690 0.50000 0.05420 0.20600 0.03356 K 0
NaAm 0.02690 0.50000 0.05420 0.08300 0.03356 Na 0
CaAm 0.02690 0.50000 0.05420 0.00900 0.03356 Ca 0
KA2 0.00000 0.53690 0.00000 0.02300 0.02216 K 0
NaA2 0.00000 0.53690 0.00000 0.01000 0.02216 Na 0
CaA2 0.00000 0.53690 0.00000 0.00100 0.02216 Ca 0
CaM4 0.00000 0.28080 0.50000 1.00000 0.00899 Ca 0
MgM1 0.00000 0.08990 0.50000 0.93000 0.00798 Mg 0
Fe2+M1 0.00000 0.08990 0.50000 0.07000 0.00798 Fe 0
MgM2 0.00000 0.17610 0.00000 0.42500 0.00697 Mg 0
AlM2 0.00000 0.17610 0.00000 0.39500 0.00697 Al 0
Fe2+M2 0.00000 0.17610 0.00000 0.02000 0.00697 Fe 0
Fe3+M2 0.00000 0.17610 0.00000 0.13500 0.00697 Fe 0
TiM2 0.00000 0.17610 0.00000 0.02500 0.00697 Ti 0
MgM3 0.00000 0.00000 0.00000 0.93000 0.00760 Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.06000 0.00760 Fe 0
Mn2+M3 0.00000 0.00000 0.00000 0.01000 0.00760 Mn 0
SiT1 0.27840 0.08630 0.30650 0.50000 0.00633 Si 0
AlT1 0.27840 0.08630 0.30650 0.50000 0.00633 Al 0
SiT2 0.29060 0.17420 0.81720 0.95000 0.00671 Si 0
AlT2 0.29060 0.17420 0.81720 0.05000 0.00671 Al 0
O1 0.10390 0.08940 0.21590 1.00000 0.00988 O 0
O2 0.11880 0.17400 0.73680 1.00000 0.00950 O 0
F3 0.10550 0.00000 0.71370 0.63000 0.01089 F 0
O3 0.10550 0.00000 0.71370 0.37000 0.01089 O 0
O4 0.36790 0.25170 0.79330 1.00000 0.01153 O 0
O5 0.35040 0.14030 0.11520 1.00000 0.01178 O 0
O6 0.34380 0.11890 0.61200 1.00000 0.01229 O 0
O7 0.33610 0.00000 0.29140 1.00000 0.01570 O 0
H 0.16600 0.00000 0.75100 0.37000 0.01267 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
;
2023-05-23T09:20:09+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 0018305
