/usr/share/avogadro/crystals/oxides/MoO3-Molybdite.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/9/9009670.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_9009670
loop_
_publ_author_name
'Sitepu, H.'
'O'Connor B H'
'Li, D.'
_publ_section_title
;
Comparative evaluation of the March and generalized spherical harmonic
preferred orientation models using X-ray diffraction data for molybdite
and calcite powders
Note: March model
Locality: synthetic
;
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 158
_journal_page_last 167
_journal_volume 38
_journal_year 2005
_chemical_formula_sum 'Mo O3'
_chemical_name_mineral Molybdite
_space_group_IT_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 3.9621
_cell_length_b 13.855
_cell_length_c 3.6986
_cell_volume 203.034
_exptl_crystal_density_diffrn 4.709
_cod_database_code 9009670
_amcsd_database_code AMCSD#0012502
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,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-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
Mo 0.07500 0.10200 0.25000 0.01563
O1 0.52600 0.42600 0.25000 0.01012
O2 0.56600 0.08600 0.25000 0.01112
O3 0.01000 0.22400 0.25000 0.01495
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