data_global
_amcsd_formula_title 'Cu3 N5 Sr6'
loop_
_publ_author_name
'DiSalvo F'
'Trail S'
'Yamane H'
'Brese N'
_journal_name_full 'Journal of Alloys and Compounds'
_journal_volume 255 
_journal_year 1997
_journal_page_first 122
_journal_page_last 129
_publ_section_title
;
 The crystal structure of Sr6 Cu3 N5 with isolated, bent (Cu(I)2 N3)(7-)
 anions and the single crystal structural determination of Sr Cu N
 _cod_database_code 1005039
;
_database_code_amcsd 0012787
_chemical_formula_sum 'Sr6 Cu3 N5'
_cell_length_a 8.6570
_cell_length_b 8.6570
_cell_length_c 7.334
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 549.637
_exptl_crystal_density_diffrn      4.752
_symmetry_space_group_name_H-M 'P 42 m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,1/2+z'
  '-y,x,1/2+z'
  'x,-y,z'
  '-x,-y,z'
  'y,x,1/2+z'
  'y,-x,1/2+z'
  '-x,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr1   0.26640   0.30330   0.20870
Sr2   0.00000   0.50000   0.51980
Sr3   0.00000   0.00000  -0.00110
Cu1   0.35860   0.00000   0.43470
Cu2   0.50000   0.50000   0.47310
N1   0.28500   0.50000   0.48510
N2   0.21780   0.00000   0.24290
N3   0.00000   0.50000   0.13830
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
Sr1 0.00800 0.00600 0.01400 -0.00100 0.00200 -0.00100
Sr2 0.00300 0.01000 0.02000 0.00000 0.00000 0.00000
Sr3 0.00400 0.00600 0.01200 0.00000 0.00000 0.00000
Cu1 0.00700 0.00700 0.01700 0.00000 0.00000 0.00000
Cu2 0.00300 0.00500 0.01600 0.00000 0.00000 0.00000
N1 0.01600 0.00600 0.02100 0.00000 0.00400 0.00000
N2 0.00900 0.01100 0.02100 0.00000 -0.00600 0.00000
N3 0.01000 0.00600 0.02700 0.00000 0.00000 0.00000