data_global
_chemical_name_mineral 'Nitrobarite'
loop_
_publ_author_name
'Nowotny H'
'Heger G'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 39 
_journal_year 1983
_journal_page_first 952
_journal_page_last 956
_publ_section_title
;
 Structure refinement of strontium nitrate, Sr(NO3)2, and barium nitrate, Ba(NO3)2
;
_database_code_amcsd 0009978
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ba N2 O6'
_cell_length_a 8.1184
_cell_length_b 8.1184
_cell_length_c 8.1184
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 535.071
_exptl_crystal_density_diffrn      3.244
_symmetry_space_group_name_H-M 'P a 3'
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'
  '-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_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_
_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