data_global
_amcsd_formula_title 'Li7 N4 Nb'
loop_
_publ_author_name
'Vennos D'
'DiSalvo F'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 48 
_journal_year 1992
_journal_page_first 610
_journal_page_last 612
_publ_section_title
;
 Structure of lithium niobium nitride
 _cod_database_code 1005005
;
_database_code_amcsd 0010271
_chemical_formula_sum 'Nb N4 Li7'
_cell_length_a 9.829
_cell_length_b 9.829
_cell_length_c 9.829
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 949.572
_exptl_crystal_density_diffrn      2.763
_symmetry_space_group_name_H-M 'P a 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2-z,1/2+x,y'
  '-z,-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2-y,1/2+z,x'
  '1/2+y,z,1/2-x'
  'y,1/2-z,1/2+x'
  '-y,-z,-x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nb1   0.37220   0.37220   0.37220
N1   0.25610   0.01430  -0.01170
N2   0.25890   0.25890   0.25890
Li1   0.63200   0.13970   0.11510
Li2   0.11900  -0.09880   0.86520
Li3   0.13210   0.13210   0.13210
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
Nb1 0.00300 0.00300 0.00300 0.00000 0.00000 0.00000
N1 0.00500 0.00900 0.00900 0.00100 0.00100 0.00300
N2 0.00500 0.00500 0.00500 -0.00200 -0.00200 -0.00200
Li1 0.01600 0.01500 0.01800 0.00200 0.00200 0.00400
Li2 0.01800 0.01300 0.02000 0.00100 -0.00800 0.01400
Li3 0.01300 0.01300 0.01300 -0.00200 -0.00200 -0.00200