#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017645.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_9017645
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 C2552
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              293
_journal_page_last               310
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Sterling Hill, Ogdensburg, New Jersey, USA'
_chemical_formula_sum
'Al1.23 Ca1.92 Cl0.01 F1.31 Fe0.54 H0.68 K0.05 Mg4.34 Mn0.01 Na0.93 O22.68 Si6.86 Ti0.04 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                 105.013
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.865
_cell_length_b                   18.026
_cell_length_c                   5.2836
_cell_volume                     907.494
_database_code_amcsd             0020431
_exptl_crystal_density_diffrn    3.124
_cod_data_source_file            inputs/fixed/downloads/18/18552.cif
_cod_data_source_block           18552
_cod_original_formula_sum
'Na.93 K.05 Mg4.34 Al1.23 Fe.54 Ti.04 Zn.01 Mn.01 Ca1.92 Si6.86 O22.68 F1.31 Cl.01 H.68'
_cod_database_code               9017645
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 0.17600 0.02837 Na 0
KA 0.00000 0.50000 0.00000 0.01000 0.02837 K 0
NaAm 0.04635 0.50000 0.10415 0.17600 0.02660 Na 0
KAm 0.04635 0.50000 0.10415 0.01000 0.02660 K 0
NaA2 0.00000 0.47156 0.00000 0.17600 0.03508 Na 0
KA2 0.00000 0.47156 0.00000 0.01000 0.03508 K 0
MgM1 0.00000 0.08864 0.50000 0.86800 0.00671 Mg 0
AlM1 0.00000 0.08864 0.50000 0.01800 0.00671 Al 0
Fe3+M1 0.00000 0.08864 0.50000 0.01000 0.00671 Fe 0
TiM1 0.00000 0.08864 0.50000 0.00800 0.00671 Ti 0
ZnM1 0.00000 0.08864 0.50000 0.00200 0.00671 Zn 0
Fe2+M1 0.00000 0.08864 0.50000 0.09800 0.00671 Fe 0
MnM1 0.00000 0.08864 0.50000 0.00200 0.00671 Mn 0
MgM2 0.00000 0.17620 0.00000 0.86800 0.00621 Mg 0
AlM2 0.00000 0.17620 0.00000 0.01800 0.00621 Al 0
Fe3+M2 0.00000 0.17620 0.00000 0.01000 0.00621 Fe 0
TiM2 0.00000 0.17620 0.00000 0.00800 0.00621 Ti 0
ZnM2 0.00000 0.17620 0.00000 0.00200 0.00621 Zn 0
Fe2+M2 0.00000 0.17620 0.00000 0.09800 0.00621 Fe 0
MnM2 0.00000 0.17620 0.00000 0.00200 0.00621 Mn 0
MgM3 0.00000 0.00000 0.00000 0.86800 0.00684 Mg 0
AlM3 0.00000 0.00000 0.00000 0.01800 0.00684 Al 0
Fe3+M3 0.00000 0.00000 0.00000 0.01000 0.00684 Fe 0
TiM3 0.00000 0.00000 0.00000 0.00800 0.00684 Ti 0
ZnM3 0.00000 0.00000 0.00000 0.00200 0.00684 Zn 0
Fe2+M3 0.00000 0.00000 0.00000 0.09800 0.00684 Fe 0
MnM3 0.00000 0.00000 0.00000 0.00200 0.00684 Mn 0
CaM4 0.00000 0.27848 0.50000 0.48000 0.01001 Ca 0
NaM4 0.00000 0.27848 0.50000 0.01250 0.01001 Na 0
CaM4* 0.00000 0.25755 0.50000 0.48000 0.01191 Ca 0
NaM4* 0.00000 0.25755 0.50000 0.01250 0.01191 Na 0
SiT1 0.28091 0.08455 0.30040 0.85750 0.00557 Si 0
AlT1 0.28091 0.08455 0.30040 0.14250 0.00557 Al 0
SiT2 0.28960 0.17200 0.80821 0.85750 0.00570 Si 0
AlT2 0.28960 0.17200 0.80821 0.14250 0.00570 Al 0
O1 0.10962 0.08564 0.21880 1.00000 0.00785 O 0
O2 0.11978 0.17135 0.72712 1.00000 0.00773 O 0
O3 0.10625 0.00000 0.71453 0.34000 0.01089 O 0
F3 0.10625 0.00000 0.71453 0.65500 0.01089 F 0
Cl3 0.10625 0.00000 0.71453 0.00500 0.01089 Cl 0
O4 0.36481 0.24920 0.78973 1.00000 0.01001 O 0
O5 0.34894 0.13711 0.10513 1.00000 0.01178 O 0
O6 0.34560 0.11700 0.60216 1.00000 0.01089 O 0
O7 0.34273 0.00000 0.28313 1.00000 0.01292 O 0
H 0.19118 0.00000 0.75125 0.34000 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
;
2023-05-23T09:23:21+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:57+03:00
;Changed the following '_atom_site_aniso_label' values:
'CaM4'' -> 'CaM4*'
'NaM4'' -> 'NaM4*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020431
