#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/52/1535257.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_1535257
loop_
_publ_author_name
'Stroebele, M.'
'Meyer, H.J.'
_publ_section_title
;
 Neubestimmung der Struktur von NbOCl3
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              488
_journal_page_last               491
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'Cl3 Nb O'
_chemical_name_systematic        'Nb O Cl3'
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8959
_cell_length_b                   10.8959
_cell_length_c                   3.9479
_cell_volume                     468.697
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Stroebele_ZAACAB_2002_362.cif
_cod_data_source_block           Cl3Nb1O1
_cod_original_cell_volume        468.6972
_cod_original_formula_sum        'Cl3 Nb1 O1'
_cod_database_code               1535257
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x+1/2,-y+1/2,-z
-y+1/2,-x+1/2,z
-x+1/2,y+1/2,-z
y+1/2,x+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
O1 O-2 0.3835 0.8835 0.249 1 0.0
Cl1 Cl-1 0.60415 0.89585 0.765 1 0.0
Nb1 Nb+5 0.37306 0.87306 0.69253 1 0.0
Cl2 Cl-1 0.3948 0.66671 0.7543 1 0.0
