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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005054.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_1005054
_chemical_name_systematic          'Tricalcium arsenide nitride'
_chemical_formula_structural       'Ca3 As N'
_chemical_formula_sum              'As Ca3 N'
_publ_section_title
;
The structural distorsion of the anti-perovskite nitride Ca3 As N
;
loop_
_publ_author_name
  'Chern, M Y'
  'DiSalvo, F J'
  'Parise, J B'
  'Goldstone, J A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    96
_journal_year                      1992
_journal_page_first                426
_journal_page_last                 435
_cell_length_a                     6.7301(2)
_cell_length_b                     6.7246(2)
_cell_length_c                     9.5402(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       431.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  N3-   -3.000
  As3-  -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+   8 d 0.7211(5) 0.2821(5) 0.0174(2) 1.  0 d
  Ca2   Ca2+   4 c 0.0310(4) 0.4947(7) 0.25 1.  0 d
  N1    N3-    4 b 0.5 0. 0. 1.  0 d
  As1   As3-   4 c 0. 0.0108(4) 0.25 1.  0 d
_refine_ls_R_factor_all            0.046
_cod_database_code 1005054
_journal_paper_doi 10.1016/S0022-4596(05)80277-4