#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005041.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_1005041
_chemical_name_systematic
;
Barium strontium germanide dinitridogermanate (2.35/0.65/1/1)
;
_chemical_formula_structural       '(Ba2.35 Sr0.65) Ge (Ge N2)'
_chemical_formula_sum            'Ba2.35 Ge2 N2 Sr0.65'
_[local]_cod_chemical_formula_sum_orig 'Ba2.35 Ge2 N2 Sr.65'
_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                     9.5109(9)
_cell_length_b                     4.0201(3)
_cell_length_c                     10.0412(9)
_cell_angle_alpha                  90
_cell_angle_beta                   113.06(1)
_cell_angle_gamma                  90
_cell_volume                       353.2
_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
  Sr2+   2.000
  Ge2+   2.000
  Ge2-  -2.000
  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 0.0277(1) 0.25 0.1733(1) 0.63(1)  0 d
  Sr1   Sr2+   2 e 0.0277(1) 0.25 0.1733(1) 0.37(1)  0 d
  Ba2   Ba2+   2 e 0.6154(1) 0.25 0.8551(1) 0.96(1)  0 d
  Sr2   Sr2+   2 e 0.6154(1) 0.25 0.8551(1) 0.04(1)  0 d
  Ba3   Ba2+   2 e 0.8134(1) 0.25 0.4424(1) 0.76(1)  0 d
  Sr3   Sr2+   2 e 0.8134(1) 0.25 0.4424(1) 0.24(1)  0 d
  Ge1   Ge2+   2 e 0.2462(2) 0.25 0.8470(1) 1.  0 d
  Ge2   Ge2-   2 e 0.4212(2) 0.25 0.4455(2) 1.  0 d
  N1    N3-    2 e 0.180(1) 0.25 .000(1) 1.  0 d
  N2    N3-    2 e 0.067(1) 0.25 0.673(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   0.0157(6) 0. 0.0056(4) 0.0100(6) 0. 0.0117(6)
  Sr1   0.0157(6) 0. 0.0056(4) 0.0100(6) 0. 0.0117(6)
  Ba2   0.0146(6) 0. 0.0031(4) 0.0117(5) 0. 0.0122(5)
  Sr2   0.0146(6) 0. 0.0031(4) 0.0117(5) 0. 0.0122(5)
  Ba3   0.0151(6) 0. 0.0042(4) 0.0105(5) 0. 0.0107(6)
  Sr3   0.0151(6) 0. 0.0042(4) 0.0105(5) 0. 0.0107(6)
  Ge1   0.0137(9) 0. 0.0030(6) 0.0140(8) 0. 0.0102(8)
  Ge2   0.0194(9) 0. 0.0046(7) 0.0109(8) 0. 0.0149(8)
_refine_ls_R_factor_all            0.029