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#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005045.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_1005045
loop_
_publ_author_name
'Vennos, D A'
'Badding, M E'
'Disalvo, F J'
_publ_section_title
;
Synthesis, structure, and properties of a new ternary metal Ca3 Cr N3
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4059
_journal_page_last               4062
_journal_paper_doi               10.1021/ic00345a030
_journal_volume                  29
_journal_year                    1990
_chemical_formula_structural     'Ca3 Cr N3'
_chemical_formula_sum            'Ca3 Cr N3'
_chemical_name_systematic        'Tricalcium chromium trinitride'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.503(2)
_cell_length_b                   10.284(2)
_cell_length_c                   5.032(1)
_cell_volume                     440.0
_refine_ls_R_factor_all          0.039
_cod_database_code               1005045
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_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+ 4 c 0. 0.1079(2) 0.25 1. 0 d
Ca2 Ca2+ 8 g 0.2843(2) -0.1174(1) 0.25 1. 0 d
Cr1 Cr3+ 4 c 0.5 0.1945 0.25 1. 0 d
N1 N3- 4 c 0.5 0.3757(8) 0.25 1. 0 d
N2 N3- 8 g 0.6918(8) 0.1286(6) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cr3+ 3.000
N3- -3.000