#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005047.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_1005047
_chemical_name_systematic          'Lithium manganese nitride (0.66/1.34/1)'
_chemical_formula_structural       '(Li0.66 Mn1.34) N'
_chemical_formula_sum            'Li0.66 Mn1.34 N'
_[local]_cod_chemical_formula_sum_orig 'Li.66 Mn1.34 N'
_publ_section_title
;
Synthesis, crystal structure and properties of a lithium manganese
nitride, (Li, Mn)2 N
;
loop_
_publ_author_name
  'Niewa, R'
  'DiSalvo, F J'
  'Yang, D-K'
  'Zax, D B'
  'Luo, H'
  'Yelon, W B'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    266
_journal_year                      1998
_journal_page_first                32
_journal_page_last                 38
_cell_length_a                     4.68578(9)
_cell_length_b                     4.68578(9)
_cell_length_c                     2.97762(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       65.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  'y,x,z'
  '-y,-x,z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  N3-   -3.000
  Mn2+   1.746
  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
  N1    N3-    2 a 0. 0. 0. 1.  0 d
  Mn1   Mn2+   4 f 0.2989(6) 0.2989(6) 0. 0.67(4)  0 d
  Li1   Li1+   4 f 0.2989(6) 0.2989(6) 0. 0.33(4)  0 d
_refine_ls_R_factor_all            0.042