#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005013.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_1005013
_chemical_name_systematic          'Tricalcium trinitridovanadate(III)'
_chemical_formula_structural       'Ca3 (V N3)'
_chemical_formula_sum              'Ca3 N3 V'
_publ_section_title
;
Synthesis and characterization of a new ternary nitride, Ca~3~VN~3~
;
loop_
_publ_author_name
  'Vennos, D A'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    100
_journal_year                      1992
_journal_page_first                401
_journal_page_last                 401
_cell_length_a                     8.544
_cell_length_b                     10.38
_cell_length_c                     5.064
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       449.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V3+    3.000
  N3-   -3.000
  Ca2+   2.000
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
  V1    V3+    4 c 0. 0.3028 0.25 1.  0 d
  N1    N3-    4 c 0. 0.127 0.25 1.  0 d
  N2    N3-    8 g 0.8079 0.3747 0.25 1.  0 d
  Ca1   Ca2+   4 c 0. 0.1085 0.75 1.  0 d
  Ca2   Ca2+   8 g 0.2139 0.3841 0.75 1.  0 d
_refine_ls_R_factor_all            0.032
_cod_database_code 1005013
_journal_paper_doi 10.1016/0022-4596(92)90118-F