#------------------------------------------------------------------------------
#$Date: 2015-07-12 18:07:46 +0200 (dom 12 de jul de 2015) $
#$Revision: 147347 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/62/1526213.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_1526213
loop_
_publ_author_name
'Gulo, F.'
'Perrin, C.'
_publ_section_title
;
 The crystal structure of Nb3 O2 Cl5, an original Nb3 cluster oxyhalide
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              253
_journal_page_last               262
_journal_volume                  35
_journal_year                    2000
_chemical_formula_sum            'Cl5 Nb3 O2'
_chemical_name_systematic        'Nb3 O2 Cl5'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.06
_cell_length_b                   14.496
_cell_length_c                   6.695
_cell_volume                     782.229
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Gulo_MRBUAC_2000_311.cif
_cod_data_source_block           Cl5Nb3O2
_cod_original_cell_volume        782.2289
_cod_database_code               1526213
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z-1/2
x-1/2,-y-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
Cl3 Cl-1 0.205 0.3591 0.5 1 0.0
O1 O-2 0.9912 0.2259 0.2215 1 0.0
Nb1 Nb+3 0.0253 0.13481 0 1 0.0
Nb2 Nb+3 0.2397 0.24009 0.2126 1 0.0
Cl1 Cl-1 0 0 0.2418 1 0.0
Cl4 Cl-1 0.2745 0.1287 0.5 1 0.0
Cl2 Cl-1 0.2109 0.3736 0 1 0.0
Cl5 Cl-1 0.3269 0.1111 0 1 0.0
