#------------------------------------------------------------------------------
#$Date: 2025-08-19 11:35:14 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301801 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/01/2020161.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_2020161
loop_
_publ_author_name
'Zandbergen, H.B.'
'Ijdo, D.J.W.'
_publ_section_title
;
 Barium strontium niobate and barium strontium tantalate, Ba3 Sr Nb2 O9
 and Ba3 Sr Ta2 O9, a Rietveld refinement of neutron powder diffraction
 data
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              829
_journal_page_last               832
_journal_volume                  39
_journal_year                    1983
_chemical_formula_sum            'Ba3 Nb2 O9 Sr'
_chemical_name_systematic        'Ba3 Sr Nb2 O9'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.0704
_cell_length_b                   6.0704
_cell_length_c                   15.3758
_cell_volume                     490.685
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Zandbergen_ACSCEE_1983_233.cif
_cod_data_source_block           Ba3Nb2O9Sr1
_cod_original_cell_volume        490.6852
_cod_original_formula_sum        'Ba3 Nb2 O9 Sr1'
_cod_database_code               2020161
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
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
Ba1 Ba+2 0 0 0.25 1 0.0
Sr1 Sr+2 0 0 0 1 0.0
O2 O-2 0.7661 0.6446 0.0977 1 0.0
Nb1 Nb+5 0.33333 0.66667 0.8465 1 0.0
Ba2 Ba+2 0.3333 0.66667 0.1185 1 0.0
O1 O-2 0.5645 0.0424 0.25 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139062142
