#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343693.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_4343693
loop_
_publ_author_name
'Taylor, D.R.'
'Calabrese, J.C.'
'Larsen, E.M.'
_publ_section_title
;
 Crystal structure of niobium tetrachloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              721
_journal_page_last               722
_journal_volume                  16
_journal_year                    1977
_chemical_formula_sum            'Cl4 Nb'
_chemical_name_systematic        'Nb Cl4'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.92
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.14
_cell_length_b                   6.823
_cell_length_c                   8.852
_cell_volume                     491.357
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Taylor_INOCAJ_1977_556.cif
_cod_data_source_block           Cl4Nb1
_cod_original_cell_volume        491.3572
_cod_original_sg_symbol_Hall     '-C 2y (x,y,-x+z)'
_cod_original_formula_sum        'Cl4 Nb1'
_cod_database_code               4343693
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-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+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 0.02448 0.5 0.16734 1 0.0
Cl2 Cl-1 -0.27892 0.24371 0.02302 1 0.0
Cl1 Cl-1 0.02813 0 0.2132 1 0.0
Nb1 Nb+4 0 0.22198 0 1 0.0
