data_global
_amcsd_formula_title 'Ba Cu N'
loop_
_publ_author_name
'Niewa R'
'DiSalvo F'
_journal_name_full 'Journal of Alloys and Compounds'
_journal_volume 279 
_journal_year 1998
_journal_page_first 153
_journal_page_last 160
_publ_section_title
;
 Breaking up chains: the nitridocuprates(I) Ba(CuN), Ba16((CuN)8)(Cu2N3)(Cu3N4)
 and Ca4Ba(CuN2)2
 _cod_database_code 1005050
;
_database_code_amcsd 0012818
_chemical_formula_sum 'Ba Cu N'
_cell_length_a 14.462
_cell_length_b 5.5700
_cell_length_c 9.478
_cell_angle_alpha 90
_cell_angle_beta 102.960
_cell_angle_gamma 90
_cell_volume 744.036
_exptl_crystal_density_diffrn      5.755
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1   0.33098   0.26370   0.37120
Ba2   0.00000   0.28020   0.25000
Cu1   0.42660   0.26510   0.06060
Cu2   0.25000   0.25000   0.00000
N1   0.34160   0.03900   0.10900
N2   0.00000   0.00000   0.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 0.00700 0.01100 0.00810 0.00010 0.00420 -0.00060
Ba2 0.00730 0.01050 0.00760 0.00000 0.00270 0.00000
Cu1 0.00500 0.01040 0.01200 -0.00140 0.00510 0.00170
Cu2 0.00300 0.01100 0.01000 0.00070 0.00340 0.00210
N1 0.00800 0.01100 0.01800 -0.00100 0.00800 0.00100
N2 0.01500 0.01400 0.01900 0.00200 0.00900 -0.00200