#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017644.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_9017644
loop_
_publ_author_name
'Della Ventura, G.'
'Bellatreccia, F.'
'Camara, F.'
'Oberti, R.'
_publ_section_title
;
 Crystal-chemistry and short-range order of fluoro-edenite and fluoro-pargasite:
 a combined X-ray diffraction and FTIR spectroscopic approach
 Note: Sample FK1
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              293
_journal_page_last               310
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Edenville, Orange County, New York, USA'
_chemical_formula_sum
'Al1.86 Ca2 Cl0.03 F1.18 Fe0.37 H0.8 K0.13 Mg4.09 Na0.75 O22.8 Si6.6 Ti0.04 Zn0.01'
_chemical_name_mineral           Fluoro-pargasite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_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                   9.862
_cell_length_b                   17.998
_cell_length_c                   5.2942
_cell_volume                     906.956
_database_code_amcsd             0020430
_exptl_crystal_density_diffrn    3.112
_cod_data_source_file            inputs/fixed/downloads/18/18551.cif
_cod_data_source_block           18551
_cod_original_formula_sum
'Na.75 K.13 Mg4.09 Al1.86 Ti.04 Zn.01 Fe.37 Ca2 Si6.6 O22.8 F1.18 Cl.03 H.8'
_cod_database_code               9017644
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 0.15000 0.01887 Na 0
KA 0.00000 0.50000 0.00000 0.02600 0.01887 K 0
NaAm 0.04528 0.50000 0.10067 0.15000 0.03192 Na 0
KAm 0.04528 0.50000 0.10067 0.02600 0.03192 K 0
NaA2 0.00000 0.47294 0.00000 0.15000 0.02368 Na 0
KA2 0.00000 0.47294 0.00000 0.02600 0.02368 K 0
MgM1 0.00000 0.08910 0.50000 0.81800 0.00684 Mg 0
AlM1 0.00000 0.08910 0.50000 0.09200 0.00684 Al 0
TiM1 0.00000 0.08910 0.50000 0.00800 0.00684 Ti 0
ZnM1 0.00000 0.08910 0.50000 0.00200 0.00684 Zn 0
FeM1 0.00000 0.08910 0.50000 0.07400 0.00684 Fe 0
MgM2 0.00000 0.17601 0.00000 0.81800 0.00633 Mg 0
AlM2 0.00000 0.17601 0.00000 0.09200 0.00633 Al 0
TiM2 0.00000 0.17601 0.00000 0.00800 0.00633 Ti 0
ZnM2 0.00000 0.17601 0.00000 0.00200 0.00633 Zn 0
FeM2 0.00000 0.17601 0.00000 0.07400 0.00633 Fe 0
MgM3 0.00000 0.00000 0.00000 0.81800 0.00646 Mg 0
AlM3 0.00000 0.00000 0.00000 0.09200 0.00646 Al 0
TiM3 0.00000 0.00000 0.00000 0.00800 0.00646 Ti 0
ZnM3 0.00000 0.00000 0.00000 0.00200 0.00646 Zn 0
FeM3 0.00000 0.00000 0.00000 0.07400 0.00646 Fe 0
CaM4 0.00000 0.27916 0.50000 1.00000 0.00963 Ca 0
SiT1 0.28064 0.08506 0.30189 0.82500 0.00519 Si 0
AlT1 0.28064 0.08506 0.30189 0.17500 0.00519 Al 0
SiT2 0.29019 0.17281 0.81134 0.82500 0.00557 Si 0
AlT2 0.29019 0.17281 0.81134 0.17500 0.00557 Al 0
O1 0.10783 0.08689 0.21743 1.00000 0.00861 O 0
O2 0.11931 0.17229 0.73105 1.00000 0.00785 O 0
O3 0.10663 0.00000 0.71453 0.40000 0.01051 O 0
F3 0.10663 0.00000 0.71453 0.59000 0.01051 F 0
Cl3 0.10663 0.00000 0.71453 0.01500 0.01051 Cl 0
O4 0.36594 0.25021 0.79092 1.00000 0.01001 O 0
O5 0.34955 0.13877 0.10874 1.00000 0.01127 O 0
O6 0.34470 0.11753 0.60525 1.00000 0.01089 O 0
O7 0.34173 0.00000 0.28363 1.00000 0.01317 O 0
H 0.17631 0.00000 0.74434 0.40000 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
;
2023-05-23T09:23:26+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 0020430
