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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/67/2106754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106754
loop_
_publ_author_name
'Cheetham, A.K.'
'Rao, C.N.R.'
_publ_section_title
;
 A neutron diffraction study of niobium dioxide
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1579
_journal_page_last               1580
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'Nb O2'
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   13.696
_cell_length_b                   13.696
_cell_length_c                   5.981
_cell_volume                     1121.918
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Cheetham_ACBCAR_1976_1178.cif
_cod_data_source_block           Nb1O2
_cod_original_formula_sum        'Nb1 O2'
_cod_database_code               2106754
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+3/4,x+1/4,z+1/4
-x+1/2,-y,z+1/2
y+3/4,-x+3/4,z+3/4
-x,-y,-z
y-3/4,-x-1/4,-z-1/4
x-1/2,y,-z-1/2
-y-3/4,x-3/4,-z-3/4
x+1/2,y+1/2,z+1/2
-y+5/4,x+3/4,z+3/4
-x+1,-y+1/2,z+1
y+5/4,-x+5/4,z+5/4
-x+1/2,-y+1/2,-z+1/2
y-1/4,-x+1/4,-z+1/4
x,y+1/2,-z
-y-1/4,x-1/4,-z-1/4
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
O4 O-2 0.265 0.126 0.509 1 0.0
O2 O-2 0.976 0.126 0.485 1 0.0
Nb1 Nb+4 0.116 0.123 0.488 1 0.0
Nb2 Nb+4 0.133 0.124 0.031 1 0.0
O1 O-2 0.987 0.133 -0.005 1 0.0
O3 O-2 0.274 0.119 0.987 1 0.0
