#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/26/9002657.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_9002657
loop_
_publ_author_name
'Gianfagna, A.'
'Oberti, R.'
_publ_section_title
;
 Fluoro-edenite from Biancavilla (Catania, Sicily, Italy):
 Crystal chemistry of a new amphibole end-member
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1489
_journal_page_last               1493
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum
'Al0.56 Ca1.62 Cl0.02 F1.98 Fe0.3 K0.15 Mg4.74 Mn0.04 Na0.85 O22 Si7.44'
_chemical_name_mineral           Fluoro-edenite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.77
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.846
_cell_length_b                   18.009
_cell_length_c                   5.277
_cell_volume                     904.781
_database_code_amcsd             0002746
_exptl_crystal_density_diffrn    3.079
_cod_original_formula_sum
'O22 (Cl.02 F1.98) (Si7.44 Al.56) Mg4.74 Fe.3 Ca1.62 Na.85 Mn.04 K.15'
_cod_database_code               9002657
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
O1 0.11080 0.08500 0.21860 1.00000 0.00621 O 0
O2 0.11900 0.17000 0.72680 1.00000 0.00684 O 0
Cl3 0.10310 0.00000 0.71260 0.01000 0.00887 Cl 0
F3 0.10310 0.00000 0.71260 0.99000 0.00887 F 0
O4 0.36390 0.24910 0.79200 1.00000 0.00963 O 0
O5 0.34840 0.13500 0.10160 1.00000 0.01140 O 0
O6 0.34510 0.11790 0.59510 1.00000 0.00988 O 0
O7 0.34160 0.00000 0.28990 1.00000 0.01140 O 0
Si1 0.28130 0.08430 0.29910 0.93000 0.00507 Si 0
Al1 0.28130 0.08430 0.29910 0.07000 0.00507 Al 0
Al2 0.28920 0.17150 0.80620 0.07000 0.00507 Al 0
Si2 0.28920 0.17150 0.80620 0.93000 0.00507 Si 0
MgM1 0.00000 0.08830 0.50000 0.94000 0.00621 Mg 0
FeM1 0.00000 0.08830 0.50000 0.06000 0.00621 Fe 0
MgM2 0.00000 0.17720 0.00000 0.94000 0.00595 Mg 0
FeM2 0.00000 0.17720 0.00000 0.06000 0.00595 Fe 0
MgM3 0.00000 0.00000 0.00000 0.94000 0.00621 Mg 0
FeM3 0.00000 0.00000 0.00000 0.06000 0.00621 Fe 0
CaM4 0.00000 0.27760 0.50000 0.81000 0.01102 Ca 0
NaM4 0.00000 0.27760 0.50000 0.15000 0.01102 Na 0
MgM4 0.00000 0.27760 0.50000 0.02000 0.01102 Mg 0
MnM4 0.00000 0.27760 0.50000 0.02000 0.01102 Mn 0
NaA 0.00000 0.50000 0.00000 0.11000 0.01862 Na 0
KA 0.00000 0.50000 0.00000 0.03000 0.01862 K 0
NaAm 0.03930 0.50000 0.09230 0.11000 0.02989 Na 0
KAm 0.03930 0.50000 0.09230 0.03000 0.02989 K 0
NaA2 0.00000 0.47000 0.00000 0.11000 0.01976 Na 0
KA2 0.00000 0.47000 0.00000 0.03000 0.01976 K 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
;
2023-05-23T09:14:49+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 0002746
