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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/9/00/44/9004495.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_9004495
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: A3, Ga-substituted
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1245
_journal_page_last               1252
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum
'Al0.53 Ca1.72 F2 Ga0.68 Mg4.81 Na2 O22 Si7.04'
_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                 104.93
_cell_angle_gamma                90
_cell_length_a                   9.866
_cell_length_b                   17.998
_cell_length_c                   5.285
_cell_formula_units_Z            2
_cell_volume                     906.768
_database_code_amcsd             0005570
_exptl_crystal_density_diffrn    3.228
_cod_original_cell_volume        906.767
_cod_original_formula_sum        'Si7.04 Al.53 Ga.68 Mg4.81 Na2 Ca1.72 O22 F2'
_cod_database_code               9004495
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 0.28200 0.08440 0.30190 0.88000 0.00595
AlT1 0.28200 0.08440 0.30190 0.06000 0.00595
GaT1 0.28200 0.08440 0.30190 0.06000 0.00595
SiT2 0.28940 0.17200 0.80870 0.88000 0.00608
AlT2 0.28940 0.17200 0.80870 0.06000 0.00608
GaT2 0.28940 0.17200 0.80870 0.06000 0.00608
MgM1 0.00000 0.08890 0.50000 0.95000 0.00545
AlM1 0.00000 0.08890 0.50000 0.01000 0.00545
GaM1 0.00000 0.08890 0.50000 0.04000 0.00545
MgM2 0.00000 0.17650 0.00000 0.95000 0.00722
AlM2 0.00000 0.17650 0.00000 0.01000 0.00722
GaM2 0.00000 0.17650 0.00000 0.04000 0.00722
MgM3 0.00000 0.00000 0.00000 0.95000 0.00583
AlM3 0.00000 0.00000 0.00000 0.01000 0.00583
GaM3 0.00000 0.00000 0.00000 0.04000 0.00583
NaM4 0.00000 0.27810 0.50000 0.11000 0.00988
CaM4 0.00000 0.27810 0.50000 0.86000 0.00988
MgM4 0.00000 0.27810 0.50000 0.03000 0.00988
NaA 0.00000 0.50000 0.00000 0.10000 0.02457
NaAm 0.03730 0.50000 0.09360 0.51000 0.02482
NaA2 0.00000 0.47390 0.00000 0.33000 0.02660
O1 0.11070 0.08500 0.21950 1.00000 0.00709
O2 0.11940 0.17040 0.72870 1.00000 0.00709
F3 0.10390 0.00000 0.71330 1.00000 0.00861
O4 0.36400 0.24960 0.78830 1.00000 0.01064
O5 0.34900 0.13700 0.10520 1.00000 0.01418
O6 0.34570 0.11660 0.60160 1.00000 0.01229
O7 0.34400 0.00000 0.28140 1.00000 0.01330
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005570
