#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005005.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_1005005
_chemical_name_systematic          'Lithium niobium nitride'
_chemical_formula_structural       'Li7 Nb N4'
_chemical_formula_sum              'Li7 N4 Nb'
_publ_section_title                'Structure of lithium niobium nitride'
loop_
_publ_author_name
  'Vennos, D A'
  'DiSalvo, F J'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    48
_journal_year                      1992
_journal_page_first                610
_journal_page_last                 612
_cell_length_a                     9.829(1)
_cell_length_b                     9.829(1)
_cell_length_c                     9.829(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       949.6
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P a -3'
_symmetry_Int_Tables_number        205
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '-y,-z,-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '-z,-x,-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  N3-   -3.000
  Li1+   1.000
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
  Nb1   Nb5+   8 c 0.3722(1) 0.3722(1) 0.3722(1) 1.  0 d
  N1    N3-   24 d 0.2561(4) 0.0143(5) -0.0117(4) 1.  0 d
  N2    N3-    8 c 0.2589(4) 0.2589(4) 0.2589(4) 1.  0 d
  Li1   Li1+  24 d 0.632(1) 0.1397(10) 0.1151(10) 1.  0 d
  Li2   Li1+  24 d 0.1190(11) -0.0988(10) 0.8652(11) 1.  0 d
  Li3   Li1+   8 c 0.1321(9) 0.1321(9) 0.1321(9) 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
  Nb1   0.003(1) .000(1) 0. 0.003(1) 0. 0.003(1)
  N1    0.005(2) 0.001(2) 0.001(2) 0.009(2) 0.003(2) 0.009(2)
  N2    0.005(1) -0.002(2) -0.002(2) 0.005(1) -0.002(2) 0.005(1)
  Li1   0.016(5) 0.002(4) 0.002(4) 0.015(5) 0.004(4) 0.018(5)
  Li2   0.018(5) 0.001(4) -0.008(4) 0.013(4) 0.014(4) 0.020(5)
  Li3   0.013(3) -0.002(4) -0.002(4) 0.013(3) -0.002(4) 0.013(3)
_refine_ls_R_factor_all            0.031
_cod_database_code 1005005