#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010273.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_1010273
_chemical_name_systematic          'Aluminium tricarbide nitride'
_chemical_formula_structural       'Al5 C3 N'
_chemical_formula_analytical       '(Al4 C3) (Al N)'
_chemical_formula_sum              'Al5 N'
_publ_section_title
;
Die Struktur des Aluminiumcarbonitrids Al~5~ C~3~ N
;
loop_
_publ_author_name
  'Stackelberg, M von'
  'Spiess, K F'
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische
Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre
;
_journal_coden_ASTM                ZPCAAI
_journal_volume                    175
_journal_year                      1935
_journal_page_first                140
_journal_page_last                 153
_cell_length_a                     3.28
_cell_length_b                     3.28
_cell_length_c                     21.55
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       200.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  C4-   -4.000
  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
  Al1   Al3+   2 a 0. 0. 0.15 1.  0 d
  Al2   Al3+   2 b 0.3333 0.6667 0.044 1.  0 d
  Al3   Al3+   2 b 0.3333 0.6667 0.456 1.  0 d
  Al4   Al3+   2 a 0. 0. 0.344 1.  0 d
  Al5   Al3+   2 b 0.3333 0.6667 0.24 1.  0 d
  C1    C4-    2 b 0.3333 0.6667 0.133 1.  0 d
  C2    C4-    2 a 0. 0. 0.001 1.  0 d
  C3    C4-    2 b 0.3333 0.6667 0.369 1.  0 d
  N1    N3-    2 a 0. 0. 0.25 1.  0 d