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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001095.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9001095
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: FScNY-A3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              959
_journal_page_last               964
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'O22 F2 Si7 Al Mg3.214 Sc1.786 Na3'
_chemical_name_mineral           Nyboite
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.979
_cell_angle_gamma                90
_cell_length_a                   9.8425
_cell_length_b                   18.157
_cell_length_c                   5.3381
_cell_volume                     925.721
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 0.10800 0.09060 0.21000 1.00000 0.01013
O2 0.12100 0.16620 0.72800 1.00000 0.01013
F3 0.10100 0.00000 0.71000 1.00000 0.01013
O4 0.36100 0.24750 0.78800 1.00000 0.01013
O5 0.34700 0.13260 0.08500 1.00000 0.01393
O6 0.34300 0.11940 0.59300 1.00000 0.01393
O7 0.34200 0.00000 0.30000 1.00000 0.01520
Si1 0.28420 0.08380 0.29000 0.75000 0.00507
Al1 0.28420 0.08380 0.29000 0.25000 0.00507
Si2 0.29260 0.16790 0.80000 1.00000 0.00507
Mg1 0.00000 0.08760 0.50000 1.00000 0.00760
Mg2 0.00000 0.18010 0.00000 0.10700 0.00760
Sc2 0.00000 0.18010 0.00000 0.89300 0.00760
Mg3 0.00000 0.00000 0.00000 1.00000 0.00760
Na4 0.00000 0.27760 0.50000 1.00000 0.01140
NaA 0.04300 0.50000 0.10200 0.50000 0.02913