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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/85/1528591.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_1528591
loop_
_publ_author_name
'Hunting, J.L.'
'Szymanski, M.M.'
'DiSalvo, F.J.'
'Johnson, P.E.'
'Kellar, C.B.'
_publ_section_title
;
 The synthesis and structural characterization of the new ternary
 nitrides: Ca4 Ti N4 and Ca5 Nb N5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              31
_journal_page_last               40
_journal_volume                  180
_journal_year                    2007
_chemical_formula_sum            'Ca5 N5 Nb'
_chemical_name_systematic        'Ca5 Nb N5'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.22
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.922
_cell_length_b                   6.878
_cell_length_c                   8.936
_cell_volume                     718.743
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Hunting_JSSCBI_2007_1212.cif
_cod_data_source_block           Ca5N5Nb1
_cod_original_cell_volume        718.7429
_cod_original_formula_sum        'Ca5 N5 Nb1'
_cod_database_code               1528591
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca2 Ca+2 0.13633 0 0.83453 1 0.0
N3 N-3 0.3231 0 0.0066 1 0.0
N5 N-3 0 0 0 1 0.0
Ca1 Ca+2 0.11672 0.24863 0.15804 1 0.0
N2 N-3 0.0623 0 0.3542 0.5 0.0
N1 N-3 0.31102 0.228 0.3249 1 0.0
Ca4 Ca+2 0 0.24755 0.5 1 0.0
N4 N-3 0.5376 0 0.3086 1 0.0
Nb1 Nb+5 0.37011 0 0.22647 1 0.0
Ca3 Ca+2 0.2529 0 0.51908 1 0.0
