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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/4/12/44/4124486.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_4124486
loop_
_publ_author_name
'Clarke, S.J.'
'Puyet, M.'
'Chalker, P.R.'
'Holman, J.'
'Michie, C.W.'
'Rosseinsky, M.J.'
_publ_section_title
;
 A first transition series pseudotetrahedral oxynitride anion: synthesis
 and characterization of Ba2 V O3 N
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3337
_journal_page_last               3342
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'Ba2 N O3 V'
_chemical_name_systematic        'Ba2 (V O3 N)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.70736
_cell_length_b                   5.92871
_cell_length_c                   10.50584
_cell_volume                     480.061
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Clarke_JACSAT_2002_331.cif
_cod_data_source_block           Ba2N1O3V1
_cod_original_cell_volume        480.0612
_cod_original_formula_sum        'Ba2 N1 O3 V1'
_cod_database_code               4124486
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
Ba1 Ba+2 0.15723 0.75 0.08036 1 0.0
N3 N-3 0.3092 0.509 0.34784 0.134 0.0
O2 O-2 0.3061 0.75 0.57428 0.558 0.0
O1 O-2 0.0049 0.75 0.4168 0.676 0.0
N1 N-3 0.0049 0.75 0.4168 0.324 0.0
O3 O-2 0.3092 0.509 0.34784 0.866 0.0
V1 V+5 0.227 0.75 0.4206 1 0.0
N2 N-3 0.3061 0.75 0.57428 0.442 0.0
Ba2 Ba+2 0.01054 0.25 0.30749 1 0.0
