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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/10/2311059.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_2311059
loop_
_publ_author_name
'Ahtee, M.'
'Hewat, A.W.'
_publ_section_title
;
 The structures of Na0.98 K0.02 Nb O3 and Na0.9 K0.1 Nb O3 (phase Q) at
 room temperature by neutron powder diffraction
;
_journal_name_full               'Acta Crystallographica A (24,1968-38,1982)'
_journal_page_first              846
_journal_page_last               850
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'K0.02 Na0.98 Nb O3'
_chemical_name_systematic        '(Na0.98 K0.02) (Nb O3)'
_space_group_IT_number           6
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.856
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.8567
_cell_length_b                   7.767
_cell_length_c                   7.8478
_cell_volume                     478.843
_citation_journal_id_ASTM        ACACBN
_cod_data_source_file            Ahtee_ACACBN_1975_257.cif
_cod_data_source_block           K0.02Na0.98Nb1O3
_cod_original_cell_volume        478.8428
_cod_original_formula_sum        'K0.02 Na0.98 Nb1 O3'
_cod_database_code               2311059
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O14 O-2 0.75 0.221 0.4658 1 0.0
O4 O-2 -0.029 0.5 0.471 1 0.0
O12 O-2 0.471 0.5 0.971 1 0.0
Nb2 Nb+5 0.0166 0.251 0.4834 1 0.0
K4 K+1 0.275 0.5 0.736 0.02 0.0
K6 K+1 0.775 0 0.236 0.02 0.0
O9 O-2 0.471 0 0.471 1 0.0
Nb1 Nb+5 0.0166 0.251 -0.0166 1 0.0
Na7 Na+1 0.764 0.5 0.725 0.98 0.0
O16 O-2 0.75 0.279 0.0342 1 0.0
O2 O-2 0.029 0 0.529 1 0.0
K7 K+1 0.764 0.5 0.725 0.02 0.0
O5 O-2 0.0342 0.221 0.25 1 0.0
O1 O-2 -0.029 0 -0.029 1 0.0
Na4 Na+1 0.275 0.5 0.736 0.98 0.0
K3 K+1 0.264 0.5 0.225 0.02 0.0
Na3 Na+1 0.264 0.5 0.225 0.98 0.0
O3 O-2 0.029 0.5 0.029 1 0.0
O7 O-2 -0.0342 0.279 0.75 1 0.0
Na1 Na+1 0.264 0 0.225 0.98 0.0
O15 O-2 0.4658 0.279 0.25 1 0.0
K8 K+1 0.775 0.5 0.236 0.02 0.0
Na6 Na+1 0.775 0 0.236 0.98 0.0
O11 O-2 0.529 0.5 0.529 1 0.0
Na5 Na+1 0.764 0 0.725 0.98 0.0
K1 K+1 0.264 0 0.225 0.02 0.0
K2 K+1 0.275 0 0.736 0.02 0.0
O8 O-2 0.25 0.279 0.5342 1 0.0
O10 O-2 0.529 0 0.029 1 0.0
K5 K+1 0.764 0 0.725 0.02 0.0
O6 O-2 0.25 0.221 -0.0342 1 0.0
Nb3 Nb+5 0.5166 0.251 0.4834 1 0.0
Nb4 Nb+5 0.5166 0.251 0.9834 1 0.0
O13 O-2 0.5342 0.221 0.75 1 0.0
Na8 Na+1 0.775 0.5 0.236 0.98 0.0
Na2 Na+1 0.275 0 0.736 0.98 0.0
