#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/53/2015349.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_2015349
loop_
_publ_author_name
'Kisi, Erich H.'
'Forrester, Jennifer S.'
'Knight, Kevin S.'
_publ_section_title
;
 PbZn~1/3~Nb~2/3~O₃ at 4.2 and 295K
;
_journal_coeditor_code           FA1185
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i46
_journal_page_last               i48
_journal_paper_doi               10.1107/S0108270106011991
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Nb0.61 O3 Pb Zn0.39'
_chemical_formula_weight         338.93
_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                89.9226(5)
_cell_angle_beta                 89.9226
_cell_angle_gamma                89.9226
_cell_formula_units_Z            1
_cell_length_a                   4.06240(8)
_cell_length_b                   4.0624
_cell_length_c                   4.0624
_cell_measurement_temperature    295
_cell_volume                     67.0420(13)
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'HRPD beamline, ISIS, Didcot'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'time-of-flight neutron'
_diffrn_radiation_wavelength     0.65-2.45
_exptl_crystal_density_diffrn    8.396
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            fa1185.cif
_cod_data_source_block           295K
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        67.042(4)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               2015349
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 0.0495(8) 0.0495(8) 0.0495(8) -0.0120(10) -0.0120(10) -0.0120(10)
O1 0.0230(10) 0.0288(7) 0.0288(7) -0.0013(9) -0.0013(9) -0.0050(10)
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 0.0494 Uani 1.0
Zn Zn1 0.0216(5) 0.0216(5) 0.0216(5) 0.0167(5) Uiso 0.39
Nb Nb1 0.0216(5) 0.0216(5) 0.0216(5) 0.0167(5) Uiso 0.61
O O1 0.5377(7) 0.0469(6) 0.0469(6) 0.0269 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 65.30(10) n
O1 Nb1 O1 1_455 1_555 172.5(3) n
O1 Nb1 O1 1_455 2_545 95.3(2) n
O1 Nb1 O1 1_455 2_555 89.80(2) n
O1 Nb1 O1 1_555 2_555 84.6(2) n
Pb1 O1 Nb1 1_555 1_555 90.50(10) n
Pb1 O1 Nb1 1_555 1_655 97.1(2) n
Nb1 O1 Nb1 1_555 1_655 172.5(3) 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 3.362(3) n
Pb1 Nb1 1_556 3.4660(10) n
Pb1 Nb1 1_566 3.5740(10) n
Pb1 O1 1_555 2.614(3) n
Pb1 O1 1_556 2.8868(4) n
Nb1 O1 1_455 1.977(4) n
Nb1 O1 1_555 2.094(4) n
