/usr/share/avogadro/crystals/other/Pb1Ti0.35Zr0.65O3-PZT-cub.cif is in avogadro-data 1.2.0-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 | # Part of the Crystallography Open Database
# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://cod.ibt.lt/cod/cif/2/2102946.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2102946
loop_
_publ_author_name
'Mir, M.'
'Mascarenhas, Y.P.'
'Mastelaro, V.R.'
'Neves, P.P.'
'Doriguetto, A.C.'
'Garcia, D.'
'Lente, M.H.'
'Eiras, J.A.'
_publ_section_title
; X-ray powder difraction structural characterization of
Pb(1-x)Ba(x)Zr(0.65)Ti(0.35)O3 ceramic.
;
_journal_coeditor_code KD5005
_journal_issue 5
_journal_name_full 'Acta Crystallographica, Section B'
_journal_page_first 713
_journal_page_last 718
_journal_volume 63
_journal_year 2007
_chemical_formula_analytical 'Pb (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety 'Pb Zi0.65 Ti0.35 O3'
_chemical_formula_structural 'Pb (Zr0.65 Ti0.35) O3'
_chemical_formula_sum 'O3 Pb Ti0.35 Zr0.65'
_[local]_cod_chemical_formula_sum_orig 'O3 Pb1 Ti0.35 Zr0.65'
_chemical_name_common 'Lead Zirconium Titanium Oxide'
_chemical_name_systematic ' Lead Zirconium Titanium Oxide'
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3m'
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_length_a 4.09836(3)
_cell_length_b 4.09836(3)
_cell_length_c 4.09836(3)
_cell_measurement_temperature 650
_cell_volume 68.8383(7)
_computing_structure_refinement FULLPROF
_diffrn_ambient_temperature 298
_diffrn_measurement_method 'theta/2theta step scans'
_diffrn_radiation_monochromator Si
_diffrn_radiation_type X-ray
_refine_ls_number_parameters 11
_refine_ls_number_reflns 23
_refine_ls_number_restraints 0
_[local]_cod_data_source_file kd5005.cif
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
y,x,z
-y,x,-z
y,-x,-z
-y,-x,z
z,y,x
-z,-y,x
-z,y,-x
z,-y,-x
x,z,y
x,-z,-y
-x,-z,y
-x,z,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
-y,-x,-z
y,-x,z
-y,x,z
y,x,-z
-z,-y,-x
z,y,-x
z,-y,x
-z,y,x
-x,-z,-y
-x,z,y
x,z,-y
x,-z,y
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb -4.81800 8.50500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
zr -0.31400 2.24500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 0.18900 1.80700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Pb Pb1 0.00000 0.00000 0.00000 0.0217(5) Uiso 1.00000
Zr Zr1 0.50000 0.50000 0.50000 0.00000 Uiso 0.65000
Ti Ti1 0.50000 0.50000 0.50000 0.00000 Uiso 0.35000
O O1 0.50000 0.50000 0.00000 0.026(3) Uiso 1.00000
_cod_database_code 2102946
|