#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017646.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_9017646
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 GE408
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              293
_journal_page_last               310
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source
'Limecrest-Southdown Quarry, Sparta, New Jersey, USA'
_chemical_formula_sum
'Al0.97 Ca2.02 Cl0.01 F1.14 Fe0.18 H0.86 K0.11 Mg4.75 Mn0.01 Na0.65 O22.86 Si7.09 Ti0.01'
_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                 104.97
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.871
_cell_length_b                   18.033
_cell_length_c                   5.2805
_cell_volume                     908.048
_database_code_amcsd             0020432
_exptl_crystal_density_diffrn    3.075
_cod_data_source_file            inputs/fixed/downloads/18/18553.cif
_cod_data_source_block           18553
_cod_original_formula_sum
'Ca2.02 Na.65 K.11 Mg4.75 Al.97 Ti.01 Fe.18 Mn.01 Si7.09 O22.86 F1.14 Cl.01 H.86'
_cod_database_code               9017646
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 0.00600 0.02191 Ca 0
NaA 0.00000 0.50000 0.00000 0.13000 0.02191 Na 0
KA 0.00000 0.50000 0.00000 0.02200 0.02191 K 0
CaAm 0.04458 0.50000 0.09785 0.00600 0.02584 Ca 0
NaAm 0.04458 0.50000 0.09785 0.13000 0.02584 Na 0
KAm 0.04458 0.50000 0.09785 0.02200 0.02584 K 0
CaA2 0.00000 0.47231 0.00000 0.00600 0.03635 Ca 0
NaA2 0.00000 0.47231 0.00000 0.13000 0.03635 Na 0
KA2 0.00000 0.47231 0.00000 0.02200 0.03635 K 0
MgM1 0.00000 0.08840 0.50000 0.95000 0.00608 Mg 0
AlM1 0.00000 0.08840 0.50000 0.01200 0.00608 Al 0
TiM1 0.00000 0.08840 0.50000 0.00200 0.00608 Ti 0
FeM1 0.00000 0.08840 0.50000 0.03600 0.00608 Fe 0
MnM1 0.00000 0.08840 0.50000 0.00200 0.00608 Mn 0
MgM2 0.00000 0.17610 0.00000 0.95000 0.00545 Mg 0
AlM2 0.00000 0.17610 0.00000 0.01200 0.00545 Al 0
TiM2 0.00000 0.17610 0.00000 0.00200 0.00545 Ti 0
FeM2 0.00000 0.17610 0.00000 0.03600 0.00545 Fe 0
MnM2 0.00000 0.17610 0.00000 0.00200 0.00545 Mn 0
MgM3 0.00000 0.00000 0.00000 0.95000 0.00608 Mg 0
AlM3 0.00000 0.00000 0.00000 0.01200 0.00608 Al 0
TiM3 0.00000 0.00000 0.00000 0.00200 0.00608 Ti 0
FeM3 0.00000 0.00000 0.00000 0.03600 0.00608 Fe 0
MnM3 0.00000 0.00000 0.00000 0.00200 0.00608 Mn 0
CaM4 0.00000 0.27840 0.50000 0.49750 0.00925 Ca 0
CaM4* 0.00000 0.25650 0.50000 0.49750 0.00507 Ca 0
SiT1 0.28028 0.08445 0.29996 0.88630 0.00494 Si 0
AlT1 0.28028 0.08445 0.29996 0.11370 0.00494 Al 0
SiT2 0.28905 0.17190 0.80750 0.88630 0.00507 Si 0
AlT2 0.28905 0.17190 0.80750 0.11370 0.00507 Al 0
O1 0.10980 0.08556 0.21899 1.00000 0.00659 O 0
O2 0.11931 0.17125 0.72617 1.00000 0.00671 O 0
O3 0.10653 0.00000 0.71504 0.43000 0.00975 O 0
F3 0.10653 0.00000 0.71504 0.57000 0.00975 F 0
Cl3 0.10653 0.00000 0.71504 0.00500 0.00975 Cl 0
O4 0.36476 0.24882 0.79029 1.00000 0.00925 O 0
O5 0.34799 0.13643 0.10432 1.00000 0.01039 O 0
O6 0.34494 0.11723 0.59980 1.00000 0.00975 O 0
O7 0.34091 0.00000 0.28617 1.00000 0.01203 O 0
H 0.19406 0.00000 0.77619 0.43000 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).
;
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*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020432
