#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010503.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_1010503
_chemical_name_systematic          'Calcium cyanamide'
_chemical_formula_structural       'Ca C N2'
_chemical_formula_sum              'Ca N2'
_publ_section_title
;
Ueber die Rumgruppe von (C N~2~ H~2~)~2~ und die Kristallstruktur von
Ca C N~2~.
;
_publ_author_name                  'Dehlinger, U'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    65
_journal_year                      1927
_journal_page_first                286
_journal_page_last                 290
_cell_length_a                     5.11
_cell_length_b                     5.11
_cell_length_c                     5.11
_cell_angle_alpha                  43.83
_cell_angle_beta                   43.83
_cell_angle_gamma                  43.83
_cell_volume                       58.1
_cell_formula_units_Z              1
_exptl_crystal_density_meas        2.2
_symmetry_space_group_name_H-M     'R -3 m R'
_symmetry_Int_Tables_number        166
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,x,z'
  'y,z,x'
  'x,z,y'
  'z,x,y'
  'z,y,x'
  '-x,-y,-z'
  '-y,-x,-z'
  '-y,-z,-x'
  '-x,-z,-y'
  '-z,-x,-y'
  '-z,-y,-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  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
  Ca1   Ca2+   1 a 0. 0. 0. 1.  0 d
  C1    C4+    1 b 0.5 0.5 0.5 1.  0 d
  N1    N3-    2 c 0.37 0.37 0.37 1.  0 d