#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/02/1540242.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_1540242
loop_
_publ_author_name
'Kim, S.-J.'
'Franzen, H.F.'
_publ_section_title
;
 A powder X-ray diffraction and Landau theory investigation of the cubic
 to tetragonal phase transition in Nb N1-x
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              339
_journal_page_last               343
_journal_volume                  143
_journal_year                    1988
_chemical_formula_sum            'N0.77 Nb'
_chemical_name_systematic        'Nb N'
_space_group_IT_number           119
_symmetry_space_group_name_Hall  'I -4 -2'
_symmetry_space_group_name_H-M   'I -4 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.386
_cell_length_b                   4.386
_cell_length_c                   8.661
_cell_volume                     166.612
_citation_journal_id_ASTM        JCOMAH
_cod_data_source_file            Kim_JCOMAH_1988_581.cif
_cod_data_source_block           N0.77Nb1
_cod_original_cell_volume        166.6116
_cod_original_formula_sum        'N0.77 Nb1'
_cod_database_code               1540242
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
-x,y,z
y,x,-z
x,-y,z
-y,-x,-z
x+1/2,y+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
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
N2 N 0 0 0.5 0.08 0.0
Nb1 Nb 0 0 0.2557 1 0.0
N1 N 0 0 0 1 0.0
N4 N 0 0.5 0.75 1 0.0
Nb2 Nb 0 0.5 0.0034 1 0.0
N3 N 0 0.5 0.25 1 0.0
