#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005021.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_1005021
_chemical_name_systematic          'Pentabarium disilicon nitride'
_chemical_formula_structural       'Ba5 Si2 N6'
_chemical_formula_sum              'Ba5 N6 Si2'
_publ_section_title
;
Preparation and crystal structure of a new barium silicon nitride, Ba5
Si2 N6
;
loop_
_publ_author_name
  'Yamane, H'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    240
_journal_year                      1996
_journal_page_first                33
_journal_page_last                 36
_cell_length_a                     6.159(1)
_cell_length_b                     10.305(2)
_cell_length_c                     15.292(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       970.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  N3-   -3.000
  Ba2+   2.000
  Si4+   4.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  N1    N3-    4 a 0.0461(25) 0.5735(15) 0.1487(11) 1.  0 d
  Ba1   Ba2+   4 a 0.0771(2) 0.7988(1) 0.4340(1) 1.  0 d
  Ba2   Ba2+   4 a 0.0932(2) 0.1368(1) 0.5105(1) 1.  0 d
  N2    N3-    4 a 0.1473(24) 0.0563(24) 0.0635(10) 1.  0 d
  N3    N3-    4 a 0.1547(25) 0.2363(15) 0.2107(10) 1.  0 d
  Ba3   Ba2+   4 a 0.1606(2) 0.4633(1) 0.3187(1) 1.  0 d
  Si1   Si4+   4 a 0.1939(7) 0.1361(4) 0.3067(3) 1.  0 d
  Si2   Si4+   4 a 0.3098(8) 0.1193(4) 0.1466(3) 1.  0 d
  N4    N3-    4 a 0.3540(24) 0.2133(14) 0.3862(10) 1.  0 d
  N5    N3-    4 a 0.3564(23) 0.0198(15) 0.2444(10) 1.  0 d
  Ba4   Ba2+   4 a 0.4239(2) 0.4700(1) 0.0974(1) 1.  0 d
  N6    N3-    4 a 0.5565(24) 0.1803(14) 0.105(1) 1.  0 d
  Ba5   Ba2+   4 a 0.6741(2) 0.2584(1) 0.2697(1) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.008(1) .000(1) 0.001(1) 0.011(1) -0.002(1) 0.009(1)
  Ba2   0.018(1) 0.005(1) 0.002(1) 0.018(1) .000(1) 0.014(1)
  Ba3   0.012(1) 0.001(1) 0.001(1) 0.009(1) .000(1) 0.011(1)
  Si1   0.007(2) -0.001(2) 0.001(2) 0.007(2) 0.001(2) 0.006(2)
  Si2   0.007(2) -0.002(2) .000(1) 0.008(2) -0.002(2) 0.007(2)
  Ba4   0.009(1) 0.001(1) .000(1) 0.013(1) -0.004(1) 0.013(1)
  Ba5   0.012(1) 0.001(1) 0.001(1) 0.011(1) .000(1) 0.010(1)
_refine_ls_R_factor_all            0.037