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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015985.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_9015985
loop_
_publ_author_name
'Zema, M.'
'Tarantino, S. C.'
'Giorgiani, A.'
_publ_section_title
;
 Structural changes induced by cation ordering in ferrotapiolite
 Note: Crystal Kim20_q3, treated at 600 C for 50 min
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              319
_journal_page_last               328
_journal_volume                  70
_journal_year                    2006
_chemical_compound_source        'Kimito, Finland'
_chemical_formula_sum            'Fe1.001 Nb0.13 O6 Ta1.869'
_chemical_name_mineral           Tapiolite-(Fe)
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7509
_cell_length_b                   4.7509
_cell_length_c                   9.2811
_cell_volume                     209.484
_database_code_amcsd             0018715
_exptl_crystal_density_diffrn    7.961
_[local]_cod_chemical_formula_sum_orig 'Fe1.001 Ta1.869 Nb.13 O6'
_cod_database_code               9015985
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
x,y,-z
-x,-y,z
y,x,z
-y,-x,-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe(A) 0.00000 0.00000 0.00000 0.48300
Ta(A) 0.00000 0.00000 0.00000 0.51700
Fe(B) 0.00000 0.00000 0.33272 0.25900
Ta(B) 0.00000 0.00000 0.33272 0.67600
Nb(B) 0.00000 0.00000 0.33272 0.06500
O1 0.30060 0.30060 0.00000 1.00000
O2 0.29960 0.29960 0.33050 1.00000