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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$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
loop_
_publ_author_name
'Chern, M Y'
'DiSalvo, F J'
'Parise, J B'
'Goldstone, J A'
_publ_section_title
;
The structural distorsion of the anti-perovskite nitride Ca3 As N
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              426
_journal_page_last               435
_journal_paper_doi               10.1016/S0022-4596(05)80277-4
_journal_volume                  96
_journal_year                    1992
_chemical_formula_structural     'Ca3 As N'
_chemical_formula_sum            'As Ca3 N'
_chemical_name_systematic        'Tricalcium arsenide nitride'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7301(2)
_cell_length_b                   6.7246(2)
_cell_length_c                   9.5402(2)
_cell_volume                     431.8
_refine_ls_R_factor_all          0.046
_cod_database_code               1005054
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
N3- -3.000
As3- -3.000