#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005050.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_1005050
_chemical_name_systematic          'Barium nitrocuprate(I)'
_chemical_formula_structural       'Ba (Cu N)'
_chemical_formula_sum              'Ba Cu N'
_publ_section_title
;
Breaking up chains: the nitridocuprates(I) Ba (Cu N), Ba16 ((Cu N)8)
(Cu2 N3) (Cu3 N4) and Ca4 Ba (Cu N2)2
;
loop_
_publ_author_name
  'Niewa, R'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    279
_journal_year                      1998
_journal_page_first                153
_journal_page_last                 160
_cell_length_a                     14.462(2)
_cell_length_b                     5.5700(8)
_cell_length_c                     9.478(1)
_cell_angle_alpha                  90
_cell_angle_beta                   102.960(2)
_cell_angle_gamma                  90
_cell_volume                       744.0
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu1+   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+   8 f 0.33098(6) 0.2637(1) 0.37120(8) 1.  0 d
  Ba2   Ba2+   4 e 0. 0.2802(2) 0.25 1.  0 d
  Cu1   Cu1+   8 f 0.4266(1) 0.2651(3) 0.0606(2) 1.  0 d
  Cu2   Cu1+   4 c 0.25 0.25 0. 1.  0 d
  N1    N3-    8 f 0.3416(8) 0.039(2) 0.109(1) 1.  0 d
  N2    N3-    4 a 0. 0. 0. 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   0.0070(7) 0.0001(3) 0.0042(3) 0.0110(6) -0.0006(3) 0.0081(7)
  Ba2   0.0073(8) 0. 0.0027(5) 0.0105(7) 0. 0.0076(7)
  Cu1   0.005(1) -0.0014(6) 0.0051(7) 0.0104(9) 0.0017(6) 0.012(1)
  Cu2   0.003(1) 0.0007(8) 0.0034(9) 0.011(1) 0.0021(8) 0.010(1)
  N1    0.008(6) -0.001(5) 0.008(5) 0.011(5) 0.001(5) 0.018(6)
  N2    0.015(9) 0.002(7) 0.009(7) 0.014(8) -0.002(7) 0.019(8)
_refine_ls_R_factor_all            0.038
_cod_database_code 1005050