#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010044.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_9010044
loop_
_publ_author_name
'Oberti, R.'
'Ungaretti, L.'
'Cannillo, E.'
'Hawthorne, F. C.'
_publ_section_title
;
 The mechanism of Cl incorporation in amphibole
 Sample: Cl(0)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              746
_journal_page_last               752
_journal_volume                  78
_journal_year                    1993
_chemical_compound_source        'Nuptse Glacier moraine, Everest Massif, Nepal'
_chemical_formula_sum
'Al2.3 Ca1.94 F0.26 Fe2.76 H1.74 K0.37 Mg1.8 Na0.36 O23.74 Si6.08 Ti0.06'
_chemical_name_mineral           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                 105.17
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.895
_cell_length_b                   18.119
_cell_length_c                   5.332
_cell_volume                     922.649
_database_code_amcsd             0001599
_exptl_crystal_density_diffrn    3.314
_cod_original_formula_sum
'Na.36 K.37 Ca1.94 Mg1.8 Fe2.76 Al2.3 Ti.06 Si6.08 O23.74 F.26 H1.74'
_cod_database_code               9010044
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
NaA 0.00000 0.50000 0.00000 0.10000 0.02786 Na 0
KA 0.00000 0.50000 0.00000 0.13000 0.02786 K 0
NaAm 0.03360 0.50000 0.07340 0.05000 0.02204 Na 0
KAm 0.03360 0.50000 0.07340 0.06000 0.02204 K 0
NaA2 0.00000 0.47140 0.00000 0.05000 0.05129 Na 0
KA2 0.00000 0.47140 0.00000 0.06000 0.05129 K 0
Ca4 0.00000 0.28080 0.50000 0.97000 0.00950 Ca 0
Na4 0.00000 0.28080 0.50000 0.03000 0.00950 Na 0
Mg1 0.00000 0.08970 0.50000 0.46000 0.00735 Mg 0
Fe1 0.00000 0.08970 0.50000 0.54000 0.00735 Fe 0
Mg2 0.00000 0.17800 0.00000 0.27000 0.00633 Mg 0
Fe2 0.00000 0.17800 0.00000 0.51000 0.00633 Fe 0
Al2 0.00000 0.17800 0.00000 0.19000 0.00633 Al 0
Ti2 0.00000 0.17800 0.00000 0.03000 0.00633 Ti 0
Mg3 0.00000 0.00000 0.00000 0.34000 0.00671 Mg 0
Fe3 0.00000 0.00000 0.00000 0.66000 0.00671 Fe 0
Si1 0.27910 0.08600 0.30260 0.52000 0.00570 Si 0
Al1 0.27910 0.08600 0.30260 0.48000 0.00570 Al 0
Si2 0.29110 0.17320 0.81400 1.00000 0.00583 Si 0
O1 0.10510 0.09110 0.21410 1.00000 0.01001 O 0
O2 0.11990 0.17560 0.73580 1.00000 0.00887 O 0
F3 0.10970 0.00000 0.71200 0.13000 0.01064 F 0
O-h3 0.10970 0.00000 0.71200 0.87000 0.01064 O 0
O4 0.36860 0.24990 0.79240 1.00000 0.01039 O 0
O5 0.34900 0.13920 0.10870 1.00000 0.01102 O 0
O6 0.34260 0.11950 0.60460 1.00000 0.01153 O 0
O7 0.33360 0.00000 0.28870 1.00000 0.01532 O 0
H 0.15790 0.00000 0.76030 0.87000 0.01938 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
;
2023-05-23T09:20:47+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 0001599
