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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001094.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_9001094
loop_
_publ_author_name
'Raudsepp, M.'
'Turnock, A. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Characterization of cation ordering in synthetic scandium-fluor-eckermannite,
 indium-fluor-eckermannite, and scandium-fluor-nyboite by Rietveld structure
 refinement
 Sample: FInEC-A3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              959
_journal_page_last               964
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'F2 In0.962 Mg4.038 Na3 O22 Si8'
_chemical_name_mineral           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                 103.521
_cell_angle_gamma                90
_cell_length_a                   9.8527
_cell_length_b                   18.0966
_cell_length_c                   5.2928
_cell_volume                     917.553
_exptl_crystal_density_diffrn    3.229
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1115'
_[local]_cod_chemical_formula_sum_orig 'O22 F2 Si8 Mg4.038 In.962 Na3'
_cod_database_code               9001094
loop_
_symmetry_equiv_pos_as_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
O1 0.11880 0.08440 0.22200 1.00000 0.01013
O2 0.11640 0.16570 0.72100 1.00000 0.01013
F3 0.10600 0.00000 0.71600 1.00000 0.01013
O4 0.35750 0.24530 0.78900 1.00000 0.01013
O5 0.35480 0.12610 0.08300 1.00000 0.01393
O6 0.34390 0.11730 0.58600 1.00000 0.01393
O7 0.34700 0.00000 0.29200 1.00000 0.01520
Si1 0.28480 0.08400 0.29050 1.00000 0.00507
Si2 0.28800 0.16780 0.79570 1.00000 0.00507
Mg1 0.00000 0.08460 0.50000 1.00000 0.00760
Mg2 0.00000 0.18220 0.00000 0.51900 0.00760
In2 0.00000 0.18220 0.00000 0.48100 0.00760
Mg3 0.00000 0.00000 0.00000 1.00000 0.00760
Na4 0.00000 0.27590 0.50000 1.00000 0.01140
NaA 0.02900 0.50000 0.07700 0.50000 0.02913