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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011343.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_9011343
loop_
_publ_author_name
'Nowotny, H.'
'Heger, G.'
_publ_section_title
;Structure refinement of strontium nitrate, Sr(NO3)2, and barium nitrate,
 Ba(NO3)2 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              952
_journal_page_last               956
_journal_paper_doi               10.1107/S0108270183006976
_journal_volume                  39
_journal_year                    1983
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba N2 O6'
_chemical_name_mineral           Nitrobarite
_chemical_name_systematic        'Barium nitrate'
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_H-M   'P a 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1184
_cell_length_b                   8.1184
_cell_length_c                   8.1184
_cell_volume                     535.071
_database_code_amcsd             0009978
_exptl_crystal_density_diffrn    3.244
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9011343
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -y+1/2,-z,x+1/2
5 z+1/2,-x+1/2,-y
6 -y,z+1/2,-x+1/2
7 -z+1/2,-x,y+1/2
8 -z,x+1/2,-y+1/2
9 y+1/2,-z+1/2,-x
10 x+1/2,-y+1/2,-z
11 -x,y+1/2,-z+1/2
12 -x+1/2,-y,z+1/2
13 -x,-y,-z
14 -z,-x,-y
15 -y,-z,-x
16 y+1/2,z,-x+1/2
17 -z+1/2,x+1/2,y
18 y,-z+1/2,x+1/2
19 z+1/2,x,-y+1/2
20 z,-x+1/2,y+1/2
21 -y+1/2,z+1/2,x
22 -x+1/2,y+1/2,z
23 x,-y+1/2,z+1/2
24 x+1/2,y,-z+1/2
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
Ba 0.01482 0.01482 0.01482 0.00033 0.00033 0.00033
N 0.01990 0.01990 0.01990 0.00341 0.00341 0.00341
O 0.03406 0.03052 0.02544 0.01169 0.01235 0.01035
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.00000 0.00000 0.00000
N 0.35139 0.35139 0.35139
O 0.28553 0.29105 0.47627
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000181
2 MPOD 1000184
3 MPOD 1000225
4 MPOD 1000254