#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017647.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_9017647
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 G405
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              293
_journal_page_last               310
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Franklin Quarry, Franklin, New Jersey, USA'
_chemical_formula_sum
'Al1.56 Ca1.97 Cl0.01 F1.46 Fe0.2 H0.53 K0.2 Mg4.38 Na0.74 O22.53 Si6.8 Ti0.01 Zn0.01'
_chemical_name_mineral           Fluoro-edenite
_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                 105.16
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.866
_cell_length_b                   17.987
_cell_length_c                   5.2817
_cell_volume                     904.671
_database_code_amcsd             0020433
_exptl_crystal_density_diffrn    3.101
_cod_data_source_file            inputs/fixed/downloads/18/18554.cif
_cod_data_source_block           18554
_cod_original_formula_sum
'Na.74 K.2 Mg4.38 Al1.56 Ti.01 Zn.01 Fe.2 Ca1.97 Si6.8 O22.53 F1.46 Cl.01 H.53'
_cod_database_code               9017647
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 0.14200 0.01659 Na 0
KA 0.00000 0.50000 0.00000 0.04000 0.01659 K 0
NaAm 0.04096 0.50000 0.09011 0.14200 0.02267 Na 0
KAm 0.04096 0.50000 0.09011 0.04000 0.02267 K 0
NaA2 0.00000 0.47381 0.00000 0.14200 0.03546 Na 0
KA2 0.00000 0.47381 0.00000 0.04000 0.03546 K 0
MgM1 0.00000 0.08891 0.50000 0.87600 0.00684 Mg 0
AlM1 0.00000 0.08891 0.50000 0.07200 0.00684 Al 0
TiM1 0.00000 0.08891 0.50000 0.00200 0.00684 Ti 0
ZnM1 0.00000 0.08891 0.50000 0.00200 0.00684 Zn 0
FeM1 0.00000 0.08891 0.50000 0.04000 0.00684 Fe 0
MgM2 0.00000 0.17599 0.00000 0.87600 0.00608 Mg 0
AlM2 0.00000 0.17599 0.00000 0.07200 0.00608 Al 0
TiM2 0.00000 0.17599 0.00000 0.00200 0.00608 Ti 0
ZnM2 0.00000 0.17599 0.00000 0.00200 0.00608 Zn 0
FeM2 0.00000 0.17599 0.00000 0.04000 0.00608 Fe 0
MgM3 0.00000 0.00000 0.00000 0.87600 0.00709 Mg 0
AlM3 0.00000 0.00000 0.00000 0.07200 0.00709 Al 0
TiM3 0.00000 0.00000 0.00000 0.00200 0.00709 Ti 0
ZnM3 0.00000 0.00000 0.00000 0.00200 0.00709 Zn 0
FeM3 0.00000 0.00000 0.00000 0.04000 0.00709 Fe 0
CaM4 0.00000 0.27890 0.50000 0.98500 0.00975 Ca 0
NaM4 0.00000 0.27890 0.50000 0.01500 0.00975 Na 0
SiT1 0.28035 0.08485 0.30195 0.85000 0.00570 Si 0
AlT1 0.28035 0.08485 0.30195 0.15000 0.00570 Al 0
SiT2 0.28958 0.17255 0.81030 0.85000 0.00595 Si 0
AlT2 0.28958 0.17255 0.81030 0.15000 0.00595 Al 0
O1 0.10841 0.08626 0.21841 1.00000 0.00823 O 0
O2 0.11929 0.17170 0.72925 1.00000 0.00811 O 0
O3 0.10541 0.00000 0.71403 0.26500 0.01051 O 0
F3 0.10541 0.00000 0.71403 0.73000 0.01051 F 0
Cl3 0.10541 0.00000 0.71403 0.00500 0.01051 Cl 0
O4 0.36519 0.24981 0.79128 1.00000 0.01026 O 0
O5 0.34897 0.13769 0.10746 1.00000 0.01165 O 0
O6 0.34497 0.11765 0.60348 1.00000 0.01089 O 0
O7 0.34135 0.00000 0.28689 1.00000 0.01343 O 0
H 0.17242 0.00000 0.77762 0.26500 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
;
2023-05-23T09:23:28+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 0020433
