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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/68/1536818.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_1536818
loop_
_publ_author_name
'Koehler, J.'
'Roisnel, T.'
'van Wuellen, L.'
'Simon, A.'
'Cordier, S.'
'Somer, M.'
'Poulain, M.'
_publ_section_title
;
 Structures and properties of Nb O F3 and Ta O F3 - with a remark to the
 O/F ordering in the Sn F4 type structure
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              2683
_journal_page_last               2690
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'F3 Nb O'
_chemical_name_systematic        'Nb O F3'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9675
_cell_length_b                   3.9675
_cell_length_c                   8.4033
_cell_volume                     132.277
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Koehler_ZAACAB_2002_815.cif
_cod_data_source_block           F3Nb1O1
_cod_original_cell_volume        132.2768
_cod_original_formula_sum        'F3 Nb1 O1'
_cod_database_code               1536818
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,-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
-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
Nb1 Nb+5 0 0 0 1 0.0
F1 F-1 0.5 0 0 0.725 0.0
O2 O-2 0 0 0.2196 0.225 0.0
F2 F-1 0 0 0.2196 0.775 0.0
O1 O-2 0.5 0 0 0.275 0.0
