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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005040.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_1005040
_chemical_name_systematic          'Dibarium germanide nitridogallate'
_chemical_formula_structural       'Ba2 Ge (Ga N)'
_chemical_formula_sum              'Ba2 Ga Ge N'
_publ_section_title
;
Synthesis and structure of the subnitrides Ba2 Ge Ga N and (Bax Sr1-x)3
Ge2 N2 ; x = 0.7
;
loop_
_publ_author_name
  'Clarke, S J'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    259
_journal_year                      1997
_journal_page_first                158
_journal_page_last                 162
_cell_length_a                     7.249(1)
_cell_length_b                     4.210(1)
_cell_length_c                     9.314(1)
_cell_angle_alpha                  90
_cell_angle_beta                   108.87(1)
_cell_angle_gamma                  90
_cell_volume                       269.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ge2-  -2.000
  Ga1+   1.000
  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+   2 e 0.7962(2) 0.25 0.0384(1) 1.  0 d
  Ba2   Ba2+   2 e 0.8108(2) 0.25 0.6173(2) 1.  0 d
  Ge1   Ge2-   2 e 0.3403(4) 0.25 0.7034(3) 1.  0 d
  Ga1   Ga1+   2 e 0.4609(4) 0.25 0.2464(3) 1.  0 d
  N1    N3-    2 e 0.185(3) 0.25 0.174(2) 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   0.0086(69) 0. -0.0008(6) 0.010(1) 0. 0.0116(9)
  Ba2   0.0122(9) 0. 0.0005(6) 0.009(1) 0. 0.0121(9)
  Ge1   0.012(1) 0. .000(1) 0.007(1) 0. 0.016(1)
  Ga1   0.009(1) 0. -0.001(1) 0.007(1) 0. 0.011(1)
_refine_ls_R_factor_all            0.054