#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/83/1538349.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_1538349
loop_
_publ_author_name
'Marinder, B.O.'
_publ_section_title
;
 The crystal structure of niobium dioxide
;
_journal_name_full               'Arkiv foer Kemi'
_journal_page_first              435
_journal_page_last               446
_journal_volume                  19
_journal_year                    1962
_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                   13.7
_cell_length_b                   13.7
_cell_length_c                   5.987
_cell_volume                     1123.700
_citation_journal_id_ASTM        ARKEAD
_cod_data_source_file            Marinder_ARKEAD_1962_1685.cif
_cod_data_source_block           Nb1O2
_cod_original_cell_volume        1123.7
_cod_original_formula_sum        'Nb1 O2'
_cod_database_code               1538349
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
Nb2 Nb+4 0.133 0.125 0.016 1 0.0
O1 O-2 0.986 0.13 0.001 1 0.0
O2 O-2 0.971 0.125 0.501 1 0.0
O3 O-2 0.28 0.126 0.993 1 0.0
Nb1 Nb+4 0.118 0.125 0.483 1 0.0
O4 O-2 0.266 0.118 0.503 1 0.0
