#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005032.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_1005032
_chemical_name_systematic          'Tribarium digallium nitride'
_chemical_formula_structural       'Ba3 Ga2 N4'
_chemical_formula_sum              'Ba3 Ga2 N4'
_publ_section_title                'Ba3 Ga2 N4'
loop_
_publ_author_name
  'Yamane, H'
  'DiSalvo, F J'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    52
_journal_year                      1996
_journal_page_first                760
_journal_page_last                 761
_cell_length_a                     6.2010(12)
_cell_length_b                     10.511(2)
_cell_length_c                     10.070(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       656.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n n a'
_symmetry_Int_Tables_number        52
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,z'
  'x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2+x,y,-z'
  '-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ga3+   3.000
  N3-   -3.000
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
  Ba1   Ba2+   8 e 0.11102(7) 0.34415(3) 0.91335(4) 1.  0 d
  Ba2   Ba2+   4 c 0.25 0. 0.90519(6) 1.  0 d
  Ga1   Ga3+   4 c 0.25 0. 0.22957(10) 1.  0 d
  Ga2   Ga3+   4 d 0.1636(2) 0.25 0.25 1.  0 d
  N1    N3-    8 e 0.3612(10) 0.1467(5) 0.1281(6) 1.  0 d
  N2    N3-    8 e 0.0176(10) 0.0955(5) 0.3294(6) 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   0.0068(2) -0.00213(14) 0.00064(14) 0.0102(2) -0.00179(13) 0.0104(2)
  Ba2   0.0100(3) 0.0037(2) 0. 0.0145(2) 0. 0.0090(2)
  Ga1   0.0049(4) -0.0010(3) 0. 0.0063(4) 0. 0.0064(4)
  Ga2   0.0046(4) 0. 0. 0.0055(4) .0000(3) 0.0079(4)
  N1    0.011(3) 0.001(2) 0.002(2) 0.006(2) -0.003(2) 0.011(2)
  N2    0.011(3) -0.004(2) 0.004(2) 0.008(2) -0.003(2) 0.011(2)
_refine_ls_R_factor_all            0.029