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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004494.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_9004494
loop_
_publ_author_name
'Oberti, R.'
'Hawthorne, F. C.'
'Camara, F.'
'Raudsepp, M.'
_publ_section_title
;
 Synthetic fluoro-amphiboles: site preferences of Al, Ga, Sc and inductive
 effects on mean bond-lengths of octahedra
 Sample: A2, Sc-substituted
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1245
_journal_page_last               1252
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum
'Al0.8 Ca0.98 F2 Mg4.15 Na2.76 O22 Sc0.85 Si7.2'
_chemical_name_mineral           Fluoro-magnesio-aluminokatophorite
_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                 104.49
_cell_angle_gamma                90
_cell_length_a                   9.853
_cell_length_b                   18.061
_cell_length_c                   5.295
_cell_formula_units_Z            2
_cell_volume                     912.299
_database_code_amcsd             0005569
_exptl_crystal_density_diffrn    3.115
_cod_original_formula_sum
'(Si7.2 Al.8) (Mg4.15 Sc.85) Na2.76 Ca.98 O22 F2'
_cod_database_code               9004494
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
SiT1 0.28260 0.08430 0.29690 0.90000 0.00507
AlT1 0.28260 0.08430 0.29690 0.10000 0.00507
SiT2 0.28910 0.17040 0.80260 0.90000 0.00583
AlT2 0.28910 0.17040 0.80260 0.10000 0.00583
MgM1 0.00000 0.08830 0.50000 0.83000 0.00621
ScM1 0.00000 0.08830 0.50000 0.17000 0.00621
MgM2 0.00000 0.17870 0.00000 0.83000 0.00747
ScM2 0.00000 0.17870 0.00000 0.17000 0.00747
MgM3 0.00000 0.00000 0.00000 0.83000 0.00621
ScM3 0.00000 0.00000 0.00000 0.17000 0.00621
NaM4 0.00000 0.27810 0.50000 0.51000 0.01444
CaM4 0.00000 0.27810 0.50000 0.49000 0.01444
NaA 0.00000 0.50000 0.00000 0.16000 0.02546
NaAm 0.04370 0.50000 0.10120 0.50000 0.03280
NaA2 0.00000 0.47300 0.00000 0.29000 0.03926
O1 0.11180 0.08480 0.21840 1.00000 0.00646
O2 0.11930 0.16830 0.72680 1.00000 0.00735
F3 0.10230 0.00000 0.71240 1.00000 0.00912
O4 0.36210 0.24860 0.79270 1.00000 0.01013
O5 0.34900 0.13280 0.09390 1.00000 0.01267
O6 0.34550 0.11720 0.59250 1.00000 0.01077
O7 0.34370 0.00000 0.28590 1.00000 0.01165
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005569
