#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2015348.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_2015348
loop_
_publ_author_name
'Kisi, Erich H.'
'Forrester, Jennifer S.'
'Knight, Kevin S.'
_publ_section_title
;
PbZn~1/3~Nb~2/3~O~3~ at 4.2 and 295 K
;
_journal_coeditor_code           FA1185
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i46
_journal_page_last               i48
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Nb0.61 O3 Pb Zn0.39'
_chemical_formula_weight         337.40
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3* -2'
_symmetry_space_group_name_H-M   'R 3 m :R'
_cell_angle_alpha                89.8693(4)
_cell_angle_beta                 89.8693
_cell_angle_gamma                89.8693
_cell_formula_units_Z            1
_cell_length_a                   4.06048(6)
_cell_length_b                   4.06048
_cell_length_c                   4.06048
_cell_measurement_temperature    4.2
_cell_volume                     66.947(3)
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'HRPD, ISIS, Didcot'
_diffrn_radiation_type           'time-of-flight neutron'
_diffrn_radiation_wavelength     0.65-2.45
_exptl_crystal_density_diffrn    8.367
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   2.48
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_number_total             100
_[local]_cod_data_source_file    fa1185.cif
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2015348
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +y,+x,+z
5 +z,+y,+x
6 +x,+z,+y
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
Pb1 0.0423(5) 0.0423(5) 0.0423(5) -0.0146(5) -0.0146(5) -0.0146(5)
O1 0.0239(8) 0.0227(5) 0.0227(5) 0.0004(6) 0.0004(6) -0.0045(8)
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_thermal_displace_type
_atom_site_occupancy
Pb Pb1 0.5 0.5 0.5 0.04227 Uani 1.0
Zn Zn1 0.0258(3) 0.0258(3) 0.0258(3) 0.0142(3) Uiso 0.389
Nb Nb1 0.0258(3) 0.0258(3) 0.0258(3) 0.0142(3) Uiso 0.611
O O1 0.5438(5) 0.0547(4) 0.0547(4) 0.02313 Uani 1.0
loop_
_atom_type_symbol
Pb
Zn
Nb
O
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Pb1 O1 1_555 2_555 66.28(7) n
O1 Nb1 O1 1_455 1_555 170.6(2) n
O1 Nb1 O1 1_455 2_545 96.50(10) n
O1 Nb1 O1 1_455 2_555 89.70(2) n
O1 Nb1 O1 1_555 2_555 83.30(10) n
Pb1 O1 Nb1 1_555 1_555 90.73(7) n
Pb1 O1 Nb1 1_555 1_655 98.70(10) n
Nb1 O1 Nb1 1_555 1_655 170.6(2) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 Nb1 1_555 3.343(2) n
Pb1 Nb1 1_556 3.4572(6) n
Pb1 Nb1 1_566 3.5787(7) n
Pb1 O1 1_555 2.565(2) n
Pb1 O1 1_556 2.8907(3) n
Nb1 O1 1_455 1.964(2) n
Nb1 O1 1_555 2.110(3) n
loop_
_refln_index_h
_refln_index_k
_refln_index_l
1 1 1
1 -1 -1
2 0 0
2 1 0
2 0 -1
2 1 1
1 -1 -2
2 -1 -1
0 -2 -2
2 0 -2
1 2 2
1 -2 -2
2 -1 -2
3 0 0
3 1 0
3 0 -1
3 1 1
3 1 -1
3 -1 -1
2 2 2
2 -2 -2
0 -2 -3
3 0 -2
3 2 1
1 -2 -3
2 -1 -3
3 -1 -2
4 0 0
3 2 2
2 -2 -3
3 -2 -2
4 1 0
4 0 -1
0 -3 -3
3 0 -3
4 1 -1
4 1 1
4 -1 -1
1 3 3
1 -3 -3
3 -1 -3
4 2 0
4 0 -2
4 2 1
4 -1 -2
1 -2 -4
4 1 -2
2 3 3
2 -3 -3
3 -2 -3
4 2 2
2 -2 -4
4 -2 -2
0 -3 -4
4 0 -3
5 0 0
1 3 4
1 -3 -4
3 -1 -4
4 -1 -3
5 1 0
5 0 -1
3 3 3
3 -3 -3
5 1 1
5 1 -1
5 -1 -1
4 3 2
2 -3 -4
3 -2 -4
4 -2 -3
5 2 0
5 0 -2
5 2 1
5 2 -1
5 1 -2
5 -1 -2
0 -4 -4
4 0 -4
1 4 4
1 -4 -4
5 2 2
4 -1 -4
2 -2 -5
5 -2 -2
4 3 3
3 -3 -4
4 -3 -3
0 -3 -5
5 0 -3
5 3 1
1 -3 -5
5 1 -3
5 -1 -3
2 4 4
2 -4 -4
4 -2 -4
6 0 0
6 1 0
6 0 -1