#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015826.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_9015826
loop_
_publ_author_name
'Banno, Y.'
'Miyawaki, R.'
'Matsubara, S.'
'Sato, E.'
'Nakai, I.'
'Matsuo, G.'
'Yamada, S.'
_publ_section_title
;
 Potassic-ferropargasite, a new member of the amphibole group,
 from Kabutoichiba, Mie Prefecture, central Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              374
_journal_page_last               382
_journal_paper_doi               10.2465/jmps.090122
_journal_volume                  104
_journal_year                    2009
_chemical_compound_source        'Kabutoichiba, Mie Prefecture, central Japan'
_chemical_formula_sum
'Al2.729 Ca1.95 Cr0.052 F0.06 Fe2.65 K0.54 Mg1.393 Mn0.03 Na0.47 O23.94 Si5.92 Ti0.226'
_chemical_name_mineral           Potassic-ferropargasite
_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                 105.30
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.937
_cell_length_b                   18.108
_cell_length_c                   5.335
_cell_volume                     925.952
_database_code_amcsd             0013137
_exptl_crystal_density_diffrn    3.340
_cod_original_formula_sum
'K.54 Na.47 Mg1.393 Al2.729 Fe2.65 Mn.03 Ti.226 Cr.052 Ca1.95 Si5.92 O23.94 F.06'
_cod_database_code               9015826
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 0.54000 0.07900 K 0
NaA 0.00000 0.50000 0.00000 0.42000 0.07900 Na 0
MgM1 0.00000 0.08973 0.50000 0.21700 0.00980 Mg 0
AlM1 0.00000 0.08973 0.50000 0.10100 0.00980 Al 0
FeM1 0.00000 0.08973 0.50000 0.61100 0.00980 Fe 0
MnM1 0.00000 0.08973 0.50000 0.00700 0.00980 Mn 0
TiM1 0.00000 0.08973 0.50000 0.05200 0.00980 Ti 0
CrM1 0.00000 0.08973 0.50000 0.01200 0.00980 Cr 0
MgM2 0.00000 0.17830 0.00000 0.40800 0.00350 Mg 0
AlM2 0.00000 0.17830 0.00000 0.19000 0.00350 Al 0
FeM2 0.00000 0.17830 0.00000 0.36000 0.00350 Fe 0
MnM2 0.00000 0.17830 0.00000 0.00400 0.00350 Mn 0
TiM2 0.00000 0.17830 0.00000 0.03100 0.00350 Ti 0
CrM2 0.00000 0.17830 0.00000 0.00700 0.00350 Cr 0
MgM3 0.00000 0.00000 0.00000 0.14300 0.00760 Mg 0
AlM3 0.00000 0.00000 0.00000 0.06700 0.00760 Al 0
FeM3 0.00000 0.00000 0.00000 0.70800 0.00760 Fe 0
MnM3 0.00000 0.00000 0.00000 0.00800 0.00760 Mn 0
TiM3 0.00000 0.00000 0.00000 0.06000 0.00760 Ti 0
CrM3 0.00000 0.00000 0.00000 0.01400 0.00760 Cr 0
CaM4 0.00000 0.28112 0.50000 0.97500 0.00780 Ca 0
NaM4 0.00000 0.28112 0.50000 0.02500 0.00780 Na 0
SiT1 0.27794 0.08616 0.30330 0.52000 0.00470 Si 0
AlT1 0.27794 0.08616 0.30330 0.48000 0.00470 Al 0
SiT2 0.29118 0.17316 0.81550 0.96000 0.00450 Si 0
AlT2 0.29118 0.17316 0.81550 0.04000 0.00450 Al 0
O1 0.10440 0.09170 0.21290 1.00000 0.01000 O 0
O2 0.12090 0.17610 0.73710 1.00000 0.00880 O 0
O3 0.10960 0.00000 0.71300 0.97000 0.01090 O 0
F3 0.10960 0.00000 0.71300 0.03000 0.01090 F 0
O4 0.36920 0.25030 0.79420 1.00000 0.00730 O 0
O5 0.34980 0.13880 0.11150 1.00000 0.00910 O 0
O6 0.34230 0.11850 0.60800 1.00000 0.01060 O 0
O7 0.33310 0.00000 0.28700 1.00000 0.01360 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
;
2023-05-23T09:21:22+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 0013137
