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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000828.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_9000828
loop_
_publ_author_name
'Grey, I. E.'
'Nickel, E. H.'
_publ_section_title
;Tivanite, a new oxyhydroxide mineral from Western Australia, and its
 structural relationship to rutile and diaspore
;
_journal_name_full               'American Mineralogist'
_journal_page_first              866
_journal_page_last               871
_journal_volume                  66
_journal_year                    1981
_chemical_formula_sum            'O4 Ti V'
_chemical_name_mineral           Tivanite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 129.79
_cell_angle_gamma                90
_cell_length_a                   7.494
_cell_length_b                   4.552
_cell_length_c                   10.005
_cell_volume                     262.251
_exptl_crystal_density_diffrn    4.124
_[local]_cod_chemical_formula_sum_orig 'Ti V O4'
_cod_database_code               9000828
_amcsd_database_code             AMCSD#0000844
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-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_U_iso_or_equiv
Ti 0.10500 0.01900 0.18300 0.01646
V 0.35100 0.01900 0.57900 0.03293
O1 0.13400 0.23800 0.35500 0.00380
O2 0.39000 0.23900 0.75000 0.04306
O3 0.63600 0.27300 0.10700 0.02533
O4 0.86600 0.26300 0.45900 0.02406