#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1005001.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_1005001
_chemical_name_systematic          'Calcium nickel(I) nitride'
_chemical_formula_structural       'Ca Ni N'
_chemical_formula_sum              'Ca N Ni'
_publ_section_title
;
Synthesis, structure, electric and magnetic properties of CaNiN
;
loop_
_publ_author_name
  'Chern, M Y'
  'Disalvo, F J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    88
_journal_year                      1990
_journal_page_first                459
_journal_page_last                 464
_cell_length_a                     3.5809(2)
_cell_length_b                     3.5809(2)
_cell_length_c                     7.0096(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       89.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.13
_symmetry_space_group_name_H-M     'P 42/m m c'
_symmetry_Int_Tables_number        131
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-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'
  '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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Ni1+   1.000
  N3-   -3.000
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
  Ca1   Ca2+   2 e 0. 0. 0.25 1.  0 d
  Ni1   Ni1+   2 b 0.5 0.5 0. 1.  0 d
  N1    N3-    2 c 0. 0.5 0. 1.  0 d