#------------------------------------------------------------------------------
#$Date: 2022-09-14 19:38:48 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/30/2003013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003013
loop_
_publ_author_name
'Sciau, Philippe'
'Calvarin, Gilbert'
'Ravez, Jean'
_publ_section_title
;
 Structures des phases paraélectrique et ferroélectrique de
 Pb₂KNb₅O₁₅
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              459
_journal_page_last               466
_journal_paper_doi               10.1107/S0108768198017984
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'K Nb5 O15 Pb2'
_space_group_IT_number           127
_space_group_name_Hall           '-P 4 2ab'
_space_group_name_H-M_alt        'P 4/m b m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   12.6460(10)
_cell_length_b                   12.6460(10)
_cell_length_c                   3.9551(2)
_cell_measurement_temperature    790
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.985
_cod_original_sg_symbol_H-M      'P 4/mbm'
_cod_database_code               2003013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y,-z
-x,-y,+z
y,-x,-z
-y,+x,+z
-y,x,-z
+y,-x,+z
1/2+x,1/2-y,z
-1/2-x,-1/2+y,-z
1/2-x,1/2+y,z
-1/2+x,-1/2-y,-z
1/2-y,1/2-x,z
-1/2+y,-1/2+x,-z
1/2+y,1/2+x,z
-1/2-y,-1/2-x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb(p) 0.1428(7) 0.6907(6) 0.5 0.55
K(p) 0.1886(17) 0.6886(17) 0.5 0.45
Pb(c) 0 0 0.5 0.90
K(c) 0 0 0.5 0.10
Nb(1) 0 0.5 0 1
Nb(2) 0.0746(2) 0.2139(2) 0 1
O(1) 0 0.5 0.5 1
O(2) -0.0037(2) 0.3449(2) 0 1
O(3) 0.0758(2) 0.2058(2) 0.5 1
O(4) 0.2150(2) 0.2850(2) 0 1
O(5) 0.1400(2) 0.0684(2) 0 1
