#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/00/2300056.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_2300056
loop_
_publ_author_name
'Woodward, P. M.'
'Baba-Kishi, K. Z.'
_publ_section_title
;
 Crystal structures of the relaxor oxide Pb~2~(ScTa)O~6~ in the
 paraelectric and ferroelectric states
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              233
_journal_page_last               242
_journal_volume                  35
_journal_year                    2002
_chemical_formula_sum            'O Pb Sc Ta'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   8.15231(3)
_cell_length_b                   8.15231
_cell_length_c                   8.15231
_cell_volume                     541.804(2)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   2.52
_refine_ls_number_parameters     17
_[local]_cod_data_source_file    ks0107.cif
_[local]_cod_data_source_block   PST_9903_phase_1
_[local]_cod_chemical_formula_sum_orig 'Pb Ta Sc O'
_cod_database_code               2300056
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+z,+x,+y
+y,+z,+x
+x,+y,-z
-z,+x,+y
+y,-z,+x
-z,+x,-y
-y,-z,+x
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-x,+y,-z
-z,-x,+y
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+y,+x,+z
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-z,+y,+x
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-z,+y,-x
-x,-z,+y
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-y,+x,-z
-z,-y,+x
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-x,-y,-z
-z,-x,-y
-y,-z,-x
-x,-y,+z
+z,-x,-y
-y,+z,-x
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+y,+z,-x
-y,+z,+x
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-x,+y,+z
-y,-x,-z
-z,-y,-x
-x,-z,-y
-y,-x,+z
+z,-y,-x
-x,+z,-y
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-x,+z,+y
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-z,+x+1/2,+y+1/2
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-y,-z+1/2,+x+1/2
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-x,+y+1/2,-z+1/2
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-z,+y+1/2,+x+1/2
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-z,+y+1/2,-x+1/2
-x,-z+1/2,+y+1/2
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-z,-x+1/2,-y+1/2
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-x,-y+1/2,+z+1/2
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-y,+z+1/2,-x+1/2
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-y,+z+1/2,+x+1/2
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-x,+y+1/2,+z+1/2
-y,-x+1/2,-z+1/2
-z,-y+1/2,-x+1/2
-x,-z+1/2,-y+1/2
-y,-x+1/2,+z+1/2
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-x,+z+1/2,-y+1/2
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-y,+x+1/2,+z+1/2
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-z+1/2,+x,+y+1/2
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-z+1/2,+x,-y+1/2
-y+1/2,-z,+x+1/2
+y+1/2,-z,-x+1/2
-x+1/2,+y,-z+1/2
-z+1/2,-x,+y+1/2
+x+1/2,-y,-z+1/2
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-z+1/2,+y,+x+1/2
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-z+1/2,+y,-x+1/2
-x+1/2,-z,+y+1/2
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-y+1/2,+x,-z+1/2
-z+1/2,-y,+x+1/2
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-x+1/2,-y,-z+1/2
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-x+1/2,+y,+z+1/2
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-x+1/2,-z,-y+1/2
-y+1/2,-x,+z+1/2
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-z+1/2,+x+1/2,+y
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-z+1/2,+x+1/2,-y
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-x+1/2,+y+1/2,-z
-z+1/2,-x+1/2,+y
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-z+1/2,+y+1/2,+x
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-x+1/2,-z+1/2,+y
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-x+1/2,-y+1/2,-z
-z+1/2,-x+1/2,-y
-y+1/2,-z+1/2,-x
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-y+1/2,+z+1/2,-x
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-y+1/2,+z+1/2,+x
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+z+1/2,+x+1/2,-y
-x+1/2,+y+1/2,+z
-y+1/2,-x+1/2,-z
-z+1/2,-y+1/2,-x
-x+1/2,-z+1/2,-y
-y+1/2,-x+1/2,+z
+z+1/2,-y+1/2,-x
-x+1/2,+z+1/2,-y
+z+1/2,-y+1/2,+x
+x+1/2,+z+1/2,-y
-x+1/2,+z+1/2,+y
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+z+1/2,+y+1/2,-x
-y+1/2,+x+1/2,+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Pb .25 .25 .25 .0440(3) Uiso 1.0
Ta(1) .0 .0 .0 .0096(3) Uiso .759(11)
Sc(1) .5 .5 .5 .0096(3) Uiso .759(11)
Sc(2) .0 .0 .0 .0096(3) Uiso .241(11)
Ta(2) .5 .5 .5 .0096(3) Uiso .241(11)
O .2443(3) .0 .0 .02621 Uani 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O .0085(4) .0 .0 .0351(4) .0351(4) .0
loop_
_atom_type_symbol
PB
TA
SC
O