#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011418.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9011418
loop_
_publ_author_name
'Birnstock, R.'
_publ_section_title
;
 Erneute strukturbestimmung von bariumnitrat mit neutronenbeugung
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              310
_journal_page_last               334
_journal_volume                  124
_journal_year                    1967
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba N2 O6'
_chemical_name_mineral           Nitrobarite
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.126
_cell_length_b                   8.126
_cell_length_c                   8.126
_cell_volume                     536.575
_database_code_amcsd             0010639
_exptl_crystal_density_diffrn    3.235
_cod_database_code               9011418
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
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
N 0.00903 0.00903 0.00903 0.00401 0.00401 0.00401
N* 0.00903 0.00903 0.00903 0.00401 0.00401 0.00401
O 0.02141 0.01873 0.01070 0.00234 0.00636 0.00435
O* 0.02141 0.01873 0.01070 0.00234 0.00636 0.00435
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.00000 0.00000 0.00000 0.01178
N 0.34790 0.34790 0.34790 0.01532
N* 0.64640 0.64640 0.64640 0.01532
O 0.27300 0.28040 0.46860 0.01469
O* 0.70210 0.69650 0.51530 0.01469
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:40+03:00
;Changed the following '_atom_site_aniso_label' values:
'N'' -> 'N*'
'O'' -> 'O*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010639
