#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004666.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_9004666
loop_
_publ_author_name
'Tait, K. T.'
'Hawthorne, F. C.'
'Della Ventura, G.'
_publ_section_title
'Al-Mg disorder in a gem-quality pargasite from Baffin Island, Nunavut, Canada'
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1725
_journal_page_last               1732
_journal_paper_doi               10.2113/gscanmin.39.6.1725
_journal_volume                  39
_journal_year                    2001
_chemical_compound_source        'Baffin Island, Nunavut, Canada'
_chemical_formula_sum
'Al1.47 Ca1.82 Fe0.08 H2 K0.48 Mg4.15 Na1.64 O24 Si7.24 Ti0.06'
_chemical_name_mineral           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                 105.263
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8814
_cell_length_b                   17.967
_cell_length_c                   5.2927
_cell_volume                     906.517
_database_code_amcsd             0005759
_exptl_crystal_density_diffrn    3.175
_cod_original_formula_sum
'O24 Si7.24 Al1.47 Mg4.15 Ti.06 Fe.08 Ca1.82 Na1.64 K.48 H2'
_cod_database_code               9004666
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
O(1) 0.10660 0.08730 0.21670 1.00000 0.01110 O 0
O(2) 0.11920 0.17240 0.73190 1.00000 0.00940 O 0
O(3) 0.10680 0.00000 0.71590 1.00000 0.00770 O 0
O(4) 0.36630 0.25000 0.79030 1.00000 0.01140 O 0
O(5) 0.35050 0.13930 0.11040 1.00000 0.01250 O 0
O(6) 0.34470 0.11690 0.60980 1.00000 0.01270 O 0
O(7) 0.34180 0.00000 0.28230 1.00000 0.01490 O 0
Si(1) 0.27988 0.08548 0.30300 0.81000 0.00870 Si 0
Al(1) 0.27988 0.08548 0.30300 0.19000 0.00870 Al 0
Si(2) 0.29017 0.17327 0.81250 1.00000 0.00720 Si 0
Mg(1) 0.00000 0.08891 0.50000 0.97000 0.00820 Mg 0
Ti(1) 0.00000 0.08891 0.50000 0.03000 0.00820 Ti 0
Mg(2) 0.00000 0.17617 0.00000 0.70000 0.00510 Mg 0
Al(2) 0.00000 0.17617 0.00000 0.27000 0.00510 Al 0
Fe(2) 0.00000 0.17617 0.00000 0.03000 0.00510 Fe 0
Mg(3) 0.00000 0.00000 0.00000 0.81000 0.00650 Mg 0
Al(3) 0.00000 0.00000 0.00000 0.17000 0.00650 Al 0
Fe(3) 0.00000 0.00000 0.00000 0.02000 0.00650 Fe 0
Ca(4) 0.00000 0.27942 0.50000 0.91000 0.01010 Ca 0
Na(4) 0.00000 0.27942 0.50000 0.09000 0.01010 Na 0
NaA(2) 0.00000 0.47100 0.00000 0.62000 0.02000 Na 0
KA(m) 0.04500 0.50000 0.09500 0.24000 0.02000 K 0
NaA(m) 0.04500 0.50000 0.09500 0.11000 0.02000 Na 0
H(1) 0.20000 0.00000 0.83200 1.00000 0.02000 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
;
2023-05-23T09:18:53+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 0005759
