#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000121.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_9000121
loop_
_publ_author_name
'Nickel, E. H.'
'Rowland, J. F.'
'McAdam, R. C.'
_publ_section_title
;
 Ixiolite - a columbite substructure
 sample M-6591, note that the coordinates have been put into a standard setting
;
_journal_name_full               'American Mineralogist'
_journal_page_first              961
_journal_page_last               979
_journal_volume                  48
_journal_year                    1963
_chemical_formula_sum
'Fe0.177 Mn0.12 Nb0.124 O2 Sn0.128 Ta0.438 Ti0.006 W0.001 Zr0.006'
_chemical_name_mineral           Ixiolite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2c'
_symmetry_space_group_name_H-M   'P c a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.731
_cell_length_b                   4.742
_cell_length_c                   5.152
_cell_volume                     140.013
_exptl_crystal_density_diffrn    7.375
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_124'
_[local]_cod_chemical_formula_sum_orig
'(Ta.438 Fe.177 Sn.128 Nb.124 Mn.12 Zr.006 Ti.006 W.001) O2'
_cod_database_code               9000121
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2+z
x,-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-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
Ta 0.33300 0.00000 -0.25000 0.43800
Fe 0.33300 0.00000 -0.25000 0.17700
Sn 0.33300 0.00000 -0.25000 0.12800
Nb 0.33300 0.00000 -0.25000 0.12400
Mn 0.33300 0.00000 -0.25000 0.12000
Zr 0.33300 0.00000 -0.25000 0.00600
Ti 0.33300 0.00000 -0.25000 0.00600
W 0.33300 0.00000 -0.25000 0.00100
O 0.09200 0.25000 -0.07900 1.00000