#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017643.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_9017643
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 J9698
;
_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 Ca2.01 Cl0.01 F1.41 Fe0.21 H0.58 K0.11 Mg4.21 Na0.8 O22.58 Si6.6 Ti0.05'
_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                   9.849
_cell_length_b                   17.973
_cell_length_c                   5.2867
_cell_volume                     903.221
_database_code_amcsd             0020429
_exptl_crystal_density_diffrn    3.104
_cod_data_source_file            inputs/fixed/downloads/18/18550.cif
_cod_data_source_block           18550
_cod_original_formula_sum
'Ca2.01 Na.8 K.11 Mg4.21 Al1.86 Ti.05 Fe.21 Si6.6 O22.58 (F1.41 Cl.01 H.58)'
_cod_database_code               9017643
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
CaA 0.00000 0.50000 0.00000 0.00200 0.01431 Ca 0
NaA 0.00000 0.50000 0.00000 0.16000 0.01431 Na 0
KA 0.00000 0.50000 0.00000 0.02200 0.01431 K 0
CaAm 0.04390 0.50000 0.09781 0.00200 0.03508 Ca 0
NaAm 0.04390 0.50000 0.09781 0.16000 0.03508 Na 0
KAm 0.04390 0.50000 0.09781 0.02200 0.03508 K 0
CaA2 0.00000 0.47334 0.00000 0.00200 0.03521 Ca 0
NaA2 0.00000 0.47334 0.00000 0.16000 0.03521 Na 0
KA2 0.00000 0.47334 0.00000 0.02200 0.03521 K 0
MgM1 0.00000 0.08902 0.50000 0.84200 0.00747 Mg 0
AlM1 0.00000 0.08902 0.50000 0.09200 0.00747 Al 0
TiM1 0.00000 0.08902 0.50000 0.01000 0.00747 Ti 0
FeM1 0.00000 0.08902 0.50000 0.04200 0.00747 Fe 0
MgM2 0.00000 0.17586 0.00000 0.84200 0.00709 Mg 0
AlM2 0.00000 0.17586 0.00000 0.09200 0.00709 Al 0
TiM2 0.00000 0.17586 0.00000 0.01000 0.00709 Ti 0
FeM2 0.00000 0.17586 0.00000 0.04200 0.00709 Fe 0
MgM3 0.00000 0.00000 0.00000 0.84200 0.00773 Mg 0
AlM3 0.00000 0.00000 0.00000 0.09200 0.00773 Al 0
TiM3 0.00000 0.00000 0.00000 0.01000 0.00773 Ti 0
FeM3 0.00000 0.00000 0.00000 0.04200 0.00773 Fe 0
CaM4 0.00000 0.27913 0.50000 1.00000 0.00975 Ca 0
SiT1 0.28097 0.08495 0.30239 0.82500 0.00595 Si 0
AlT1 0.28097 0.08495 0.30239 0.17500 0.00595 Al 0
SiT2 0.29018 0.17274 0.81150 0.82500 0.00633 Si 0
AlT2 0.29018 0.17274 0.81150 0.17500 0.00633 Al 0
O1 0.10789 0.08660 0.21813 1.00000 0.00899 O 0
O2 0.11909 0.17190 0.73121 1.00000 0.00849 O 0
O-H3 0.10565 0.00000 0.71408 0.29000 0.01115 O 1
F3 0.10565 0.00000 0.71408 0.70500 0.01115 F 0
Cl3 0.10565 0.00000 0.71408 0.00500 0.01115 Cl 0
O4 0.36574 0.25033 0.79079 1.00000 0.01089 O 0
O5 0.34988 0.13859 0.10929 1.00000 0.01191 O 0
O6 0.34506 0.11758 0.60568 1.00000 0.01153 O 0
O7 0.34247 0.00000 0.28354 1.00000 0.01355 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:31+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 0020429
