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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001995.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_9001995
loop_
_publ_author_name
'Oberti, R.'
'Hawthorne, F. C.'
'Camara, F.'
'Raudsepp, M.'
_publ_section_title
;
 Unusual M3+ cations in synthetic amphiboles with nominal fluoro-eckermannite
 composition: Deviations from stoichiometry and structural effects of the
 cummingtonite component
 Sample: Ti, Na.85Na1.02Mg.98Mg4.83Ti.17Si8O22F2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              102
_journal_page_last               111
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'F2 Mg5.92 Na1.83 O22 Si8 Ti0.18'
_chemical_name_mineral           Fluoro-eckermannite
_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                 102.98
_cell_angle_gamma                90
_cell_length_a                   9.691
_cell_length_b                   17.930
_cell_length_c                   5.284
_cell_volume                     894.686
_database_code_amcsd             0002057
_exptl_crystal_density_diffrn    3.004
_cod_original_formula_sum        'Si8 Mg5.92 Ti.18 Na1.83 O22 F2'
_cod_database_code               9001995
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
Si(1) 0.28400 0.08480 0.28510 1.00000 0.00760
Si(2) 0.29160 0.17070 0.79070 1.00000 0.00747
Mg(1) 0.00000 0.08870 0.50000 1.00000 0.00747
Ti(2) 0.00000 0.17960 0.00000 0.09000 0.00849
Mg(2) 0.00000 0.17960 0.00000 0.91000 0.00849
Mg(3) 0.00000 0.00000 0.00000 1.00000 0.00633
Na(4) 0.00000 0.26550 0.50000 0.45000 0.02482
Mg(4) 0.00000 0.26550 0.50000 0.55000 0.02482
NaA 0.00000 0.50000 0.00000 0.27000 0.03445
NaA(m) 0.04620 0.50000 0.10340 0.33000 0.03014
O1 0.11370 0.08490 0.21360 1.00000 0.00697
O2 0.11990 0.16920 0.72300 1.00000 0.01039
F3 0.10370 0.00000 0.70800 1.00000 0.00988
O4 0.36780 0.24890 0.78480 1.00000 0.02153
O5 0.35050 0.12830 0.07180 1.00000 0.01874
O6 0.34670 0.11830 0.57200 1.00000 0.02229
O7 0.34560 0.00000 0.28120 1.00000 0.01355