/usr/share/avogadro/crystals/titanates/Mg2TiO4-Qandilite-tetrag.cif is in avogadro-data 1.2.0-3.
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# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://cod.ibt.lt/cod/cif/9/9001694.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_9001694
loop_
_publ_author_name
'Millard, R. L.'
'Peterson, R. C.'
'Hunter, B. K.'
_publ_section_title
;
Study of the cubic to tetragonal transition in Mg2TiO4 and Zn2TiO4 spinels by
17O MAS NMR and Rietveld refinement of X-ray diffraction data
Sample: RLM446, Mg2TiO4
;
_journal_name_full 'American Mineralogist'
_journal_page_first 885
_journal_page_last 896
_journal_volume 80
_journal_year 1995
_chemical_formula_sum 'Mg2 O4 Ti'
_chemical_name_mineral Qandilite
_space_group_IT_number 91
_symmetry_space_group_name_Hall 'P 4w 2c'
_symmetry_space_group_name_H-M 'P 41 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 5.97705
_cell_length_b 5.97705
_cell_length_c 8.4161
_cell_volume 300.666
_exptl_crystal_density_diffrn 3.545
_[local]_cod_chemical_formula_sum_orig 'Mg2 Ti O4'
_cod_database_code 9001694
_amcsd_database_code AMCSD#0001749
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,3/4-z
-y,x,1/4+z
-x,y,-z
-x,-y,1/2+z
-y,-x,1/4-z
y,-x,3/4+z
x,-y,1/2-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
Mg 0.25180 0.25180 0.37500 1.00000 0.00431
Ti1 0.00000 0.25020 0.00000 0.07400 0.00405
Mg1 0.00000 0.25020 0.00000 0.92600 0.00405
Ti2 0.50000 0.23910 0.00000 0.92600 0.00431
Mg2 0.50000 0.23910 0.00000 0.07400 0.00431
O1 -0.02640 0.73680 0.25260 1.00000 0.00367
O2 0.51880 0.26100 0.23290 1.00000 0.00393
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