/usr/share/avogadro/crystals/oxides/V2O5-Shcherbinaite.cif is in avogadro-data 1.2.0-3.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 | # Part of the Crystallography Open Database
# 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/9/9012221.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_9012221
loop_
_publ_author_name
'Shklover, V.'
'Haibach, T.'
'Ried, F.'
'Nesper, R.'
'Novak, P.'
_publ_section_title
;
Crystal structure of the product of Mg2+ insertion into V2O5 single crystals
Locality: synthetic
Sample: IIb
;
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 317
_journal_page_last 323
_journal_volume 123
_journal_year 1996
_chemical_formula_sum 'O5 V2'
_chemical_name_mineral Shcherbinaite
_space_group_IT_number 59
_symmetry_space_group_name_Hall '-P 2ab 2a'
_symmetry_space_group_name_H-M 'P m m n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 11.544
_cell_length_b 3.571
_cell_length_c 4.383
_cell_volume 180.683
_exptl_crystal_density_diffrn 3.343
_[local]_cod_cif_authors_sg_H-M 'P m m n'
_[local]_cod_chemical_formula_sum_orig 'V2 O5'
_cod_database_code 9012221
_amcsd_database_code AMCSD#0012838
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,y,z
1/2+x,-y,-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
V 0.60123 0.25000 0.10860 0.00750
O1 0.43090 0.25000 -0.00280 0.00990
O2 0.60450 0.25000 0.46970 0.01740
O3 0.75000 0.25000 0.00080 0.01270
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